API tools faq
paste
Guest User

H2O Raman New

a guest
Aug 26th, 2014
374
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 275.85 KB | None | 0 0
raw download clone embed print report
  1. All connections between all procs tested: SUCCESS
  2. argument 1 = h2o_raman_3.nw
  3.  
  4.  
  5.  
  6. ============================== echo of input deck ==============================
  7. echo
  8.  
  9. start h2o_raman_3
  10.  
  11. title "TDDFT h2o BP86/aug-cc-pVTZ"
  12.  
  13. geometry
  14. symmetry c1
  15. O 0.00000000 0.00000000 0.12982363
  16. H 0.75933475 0.00000000 -0.46621158
  17. H -0.75933475 0.00000000 -0.46621158
  18. end
  19.  
  20. basis spherical
  21. O library aug-cc-pVTZ
  22. H library aug-cc-pVTZ
  23. end
  24.  
  25. dft
  26. xc becke88 perdew86
  27. convergence energy 1d-8 nolevelshifting
  28. direct
  29. end
  30.  
  31. hessian
  32. thresh 1d-8
  33. profile
  34. end
  35.  
  36. #set prop:newaoresp 1
  37.  
  38. property
  39. response 1 8.8559E-2
  40. damping 0.007
  41. end
  42.  
  43. raman
  44. normal
  45. end
  46.  
  47. task dft optimize
  48. task dft raman
  49. ================================================================================
  50.  
  51.  
  52.  
  53.  
  54.  
  55.  
  56. Northwest Computational Chemistry Package (NWChem) 6.3
  57. ------------------------------------------------------
  58.  
  59.  
  60. Environmental Molecular Sciences Laboratory
  61. Pacific Northwest National Laboratory
  62. Richland, WA 99352
  63.  
  64. Copyright (c) 1994-2013
  65. Pacific Northwest National Laboratory
  66. Battelle Memorial Institute
  67.  
  68. NWChem is an open-source computational chemistry package
  69. distributed under the terms of the
  70. Educational Community License (ECL) 2.0
  71. A copy of the license is included with this distribution
  72. in the LICENSE.TXT file
  73.  
  74. ACKNOWLEDGMENT
  75. --------------
  76.  
  77. This software and its documentation were developed at the
  78. EMSL at Pacific Northwest National Laboratory, a multiprogram
  79. national laboratory, operated for the U.S. Department of Energy
  80. by Battelle under Contract Number DE-AC05-76RL01830. Support
  81. for this work was provided by the Department of Energy Office
  82. of Biological and Environmental Research, Office of Basic
  83. Energy Sciences, and the Office of Advanced Scientific Computing.
  84.  
  85.  
  86. Job information
  87. ---------------
  88.  
  89. hostname = arcen
  90. program = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/../bin/LINUX64/nwchem
  91. date = Fri Jun 21 02:32:06 2013
  92.  
  93. compiled = Thu_Jun_20_21:48:15_2013
  94. source = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17
  95. nwchem branch = Development
  96. nwchem revision = 24322
  97. ga revision = 10386
  98. input = h2o_raman_3.nw
  99. prefix = h2o_raman_3.
  100. data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.db
  101. status = startup
  102. nproc = 4
  103. time left = -1s
  104.  
  105.  
  106.  
  107. Memory information
  108. ------------------
  109.  
  110. heap = 13107201 doubles = 100.0 Mbytes
  111. stack = 13107201 doubles = 100.0 Mbytes
  112. global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
  113. total = 52428802 doubles = 400.0 Mbytes
  114. verify = yes
  115. hardfail = no
  116.  
  117.  
  118. Directory information
  119. ---------------------
  120.  
  121. 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir
  122. 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir
  123.  
  124.  
  125.  
  126.  
  127. NWChem Input Module
  128. -------------------
  129.  
  130.  
  131. TDDFT h2o BP86/aug-cc-pVTZ
  132. --------------------------
  133.  
  134. Scaling coordinates for geometry "geometry" by 1.889725989
  135. (inverse scale = 0.529177249)
  136.  
  137. Turning off AUTOSYM since
  138. SYMMETRY directive was detected!
  139.  
  140.  
  141. ------
  142. auto-z
  143. ------
  144.  
  145.  
  146. Geometry "geometry" -> ""
  147. -------------------------
  148.  
  149. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  150.  
  151. No. Tag Charge X Y Z
  152. ---- ---------------- ---------- -------------- -------------- --------------
  153. 1 O 8.0000 0.00000000 0.00000000 0.11920704
  154. 2 H 1.0000 0.75933475 0.00000000 -0.47682817
  155. 3 H 1.0000 -0.75933475 0.00000000 -0.47682817
  156.  
  157. Atomic Mass
  158. -----------
  159.  
  160. O 15.994910
  161. H 1.007825
  162.  
  163.  
  164. Effective nuclear repulsion energy (a.u.) 9.1194413826
  165.  
  166. Nuclear Dipole moment (a.u.)
  167. ----------------------------
  168. X Y Z
  169. ---------------- ---------------- ----------------
  170. 0.0000000000 0.0000000000 0.0000000000
  171.  
  172.  
  173.  
  174. Z-matrix (autoz)
  175. --------
  176.  
  177. Units are Angstrom for bonds and degrees for angles
  178.  
  179. Type Name I J K L M Value
  180. ----------- -------- ----- ----- ----- ----- ----- ----------
  181. 1 Stretch 1 2 0.96532
  182. 2 Stretch 1 3 0.96532
  183. 3 Bend 2 1 3 103.74015
  184.  
  185.  
  186. XYZ format geometry
  187. -------------------
  188. 3
  189. geometry
  190. O 0.00000000 0.00000000 0.11920704
  191. H 0.75933475 0.00000000 -0.47682817
  192. H -0.75933475 0.00000000 -0.47682817
  193.  
  194. ==============================================================================
  195. internuclear distances
  196. ------------------------------------------------------------------------------
  197. center one | center two | atomic units | angstroms
  198. ------------------------------------------------------------------------------
  199. 2 H | 1 O | 1.82419 | 0.96532
  200. 3 H | 1 O | 1.82419 | 0.96532
  201. ------------------------------------------------------------------------------
  202. number of included internuclear distances: 2
  203. ==============================================================================
  204.  
  205.  
  206.  
  207. ==============================================================================
  208. internuclear angles
  209. ------------------------------------------------------------------------------
  210. center 1 | center 2 | center 3 | degrees
  211. ------------------------------------------------------------------------------
  212. 2 H | 1 O | 3 H | 103.74
  213. ------------------------------------------------------------------------------
  214. number of included internuclear angles: 1
  215. ==============================================================================
  216.  
  217.  
  218.  
  219. library name resolved from: environment
  220. library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/../src/basis/libraries/>
  221.  
  222. Basis "ao basis" -> "" (spherical)
  223. -----
  224. O (Oxygen)
  225. ----------
  226. Exponent Coefficients
  227. -------------- ---------------------------------------------------------
  228. 1 S 1.53300000E+04 0.000508
  229. 1 S 2.29900000E+03 0.003929
  230. 1 S 5.22400000E+02 0.020243
  231. 1 S 1.47300000E+02 0.079181
  232. 1 S 4.75500000E+01 0.230687
  233. 1 S 1.67600000E+01 0.433118
  234. 1 S 6.20700000E+00 0.350260
  235. 1 S 6.88200000E-01 -0.008154
  236.  
  237. 2 S 1.53300000E+04 -0.000115
  238. 2 S 2.29900000E+03 -0.000895
  239. 2 S 5.22400000E+02 -0.004636
  240. 2 S 1.47300000E+02 -0.018724
  241. 2 S 4.75500000E+01 -0.058463
  242. 2 S 1.67600000E+01 -0.136463
  243. 2 S 6.20700000E+00 -0.175740
  244. 2 S 6.88200000E-01 0.603418
  245.  
  246. 3 S 1.75200000E+00 1.000000
  247.  
  248. 4 S 2.38400000E-01 1.000000
  249.  
  250. 5 S 7.37600000E-02 1.000000
  251.  
  252. 6 P 3.44600000E+01 0.015928
  253. 6 P 7.74900000E+00 0.099740
  254. 6 P 2.28000000E+00 0.310492
  255.  
  256. 7 P 7.15600000E-01 1.000000
  257.  
  258. 8 P 2.14000000E-01 1.000000
  259.  
  260. 9 P 5.97400000E-02 1.000000
  261.  
  262. 10 D 2.31400000E+00 1.000000
  263.  
  264. 11 D 6.45000000E-01 1.000000
  265.  
  266. 12 D 2.14000000E-01 1.000000
  267.  
  268. 13 F 1.42800000E+00 1.000000
  269.  
  270. 14 F 5.00000000E-01 1.000000
  271.  
  272. H (Hydrogen)
  273. ------------
  274. Exponent Coefficients
  275. -------------- ---------------------------------------------------------
  276. 1 S 3.38700000E+01 0.006068
  277. 1 S 5.09500000E+00 0.045308
  278. 1 S 1.15900000E+00 0.202822
  279.  
  280. 2 S 3.25800000E-01 1.000000
  281.  
  282. 3 S 1.02700000E-01 1.000000
  283.  
  284. 4 S 2.52600000E-02 1.000000
  285.  
  286. 5 P 1.40700000E+00 1.000000
  287.  
  288. 6 P 3.88000000E-01 1.000000
  289.  
  290. 7 P 1.02000000E-01 1.000000
  291.  
  292. 8 D 1.05700000E+00 1.000000
  293.  
  294. 9 D 2.47000000E-01 1.000000
  295.  
  296.  
  297.  
  298. Summary of "ao basis" -> "" (spherical)
  299. ------------------------------------------------------------------------------
  300. Tag Description Shells Functions and Types
  301. ---------------- ------------------------------ ------ ---------------------
  302. O aug-cc-pVTZ 14 46 5s4p3d2f
  303. H aug-cc-pVTZ 9 23 4s3p2d
  304.  
  305.  
  306. perdew86 is a nonlocal functional; adding perdew81 local functional.
  307.  
  308.  
  309. NWChem Geometry Optimization
  310. ----------------------------
  311.  
  312.  
  313.  
  314.  
  315. TDDFT h2o BP86/aug-cc-pVTZ
  316.  
  317.  
  318. maximum gradient threshold (gmax) = 0.000450
  319. rms gradient threshold (grms) = 0.000300
  320. maximum cartesian step threshold (xmax) = 0.001800
  321. rms cartesian step threshold (xrms) = 0.001200
  322. fixed trust radius (trust) = 0.300000
  323. maximum step size to saddle (sadstp) = 0.100000
  324. energy precision (eprec) = 5.0D-06
  325. maximum number of steps (nptopt) = 20
  326. initial hessian option (inhess) = 0
  327. line search option (linopt) = 1
  328. hessian update option (modupd) = 1
  329. saddle point option (modsad) = 0
  330. initial eigen-mode to follow (moddir) = 0
  331. initial variable to follow (vardir) = 0
  332. follow first negative mode (firstneg) = T
  333. apply conjugacy (opcg) = F
  334. source of zmatrix = autoz
  335.  
  336.  
  337. -------------------
  338. Energy Minimization
  339. -------------------
  340.  
  341.  
  342. Names of Z-matrix variables
  343. 1 2 3
  344.  
  345. Variables with the same non-blank name are constrained to be equal
  346.  
  347.  
  348. Using diagonal initial Hessian
  349. Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
  350.  
  351. --------
  352. Step 0
  353. --------
  354.  
  355.  
  356. Geometry "geometry" -> "geometry"
  357. ---------------------------------
  358.  
  359. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  360.  
  361. No. Tag Charge X Y Z
  362. ---- ---------------- ---------- -------------- -------------- --------------
  363. 1 O 8.0000 0.00000000 0.00000000 0.11920704
  364. 2 H 1.0000 0.75933475 0.00000000 -0.47682817
  365. 3 H 1.0000 -0.75933475 0.00000000 -0.47682817
  366.  
  367. Atomic Mass
  368. -----------
  369.  
  370. O 15.994910
  371. H 1.007825
  372.  
  373.  
  374. Effective nuclear repulsion energy (a.u.) 9.1194413826
  375.  
  376. Nuclear Dipole moment (a.u.)
  377. ----------------------------
  378. X Y Z
  379. ---------------- ---------------- ----------------
  380. 0.0000000000 0.0000000000 0.0000000000
  381.  
  382.  
  383. NWChem DFT Module
  384. -----------------
  385.  
  386.  
  387. TDDFT h2o BP86/aug-cc-pVTZ
  388.  
  389.  
  390. Caching 1-el integrals
  391. itol2e modified to match energy
  392. convergence criterion.
  393. tol_rho modified to match energy
  394. convergence criterion.
  395.  
  396. General Information
  397. -------------------
  398. SCF calculation type: DFT
  399. Wavefunction type: closed shell.
  400. No. of atoms : 3
  401. No. of electrons : 10
  402. Alpha electrons : 5
  403. Beta electrons : 5
  404. Charge : 0
  405. Spin multiplicity: 1
  406. Use of symmetry is: off; symmetry adaption is: off
  407. Maximum number of iterations: 30
  408. This is a Direct SCF calculation.
  409. AO basis - number of functions: 92
  410. number of shells: 32
  411. Convergence on energy requested: 1.00D-08
  412. Convergence on density requested: 1.00D-05
  413. Convergence on gradient requested: 5.00D-04
  414.  
  415. XC Information
  416. --------------
  417. Becke 1988 Exchange Functional 1.000
  418. Perdew 1981 Correlation Functional 1.000 local
  419. Perdew 1986 Correlation Functional 1.000 non-local
  420.  
  421. Grid Information
  422. ----------------
  423. Grid used for XC integration: medium
  424. Radial quadrature: Mura-Knowles
  425. Angular quadrature: Lebedev.
  426. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  427. --- ---------- --------- --------- ---------
  428. O 0.60 49 10.0 434
  429. H 0.35 45 12.0 434
  430. Grid pruning is: on
  431. Number of quadrature shells: 139
  432. Spatial weights used: Erf1
  433.  
  434. Convergence Information
  435. -----------------------
  436. Convergence aids based upon iterative change in
  437. total energy or number of iterations.
  438. Levelshifting, if invoked, occurs when the
  439. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  440. DIIS, if invoked, will attempt to extrapolate
  441. using up to (NFOCK): 10 stored Fock matrices.
  442.  
  443. Damping( 0%) Levelshifting(0.0) DIIS
  444. --------------- ------------------- ---------------
  445. dE on: start N/A start
  446. dE off: 2 iters N/A 30 iters
  447.  
  448.  
  449. Screening Tolerance Information
  450. -------------------------------
  451. Density screening/tol_rho: 1.00D-11
  452. AO Gaussian exp screening on grid/accAOfunc: 18
  453. CD Gaussian exp screening on grid/accCDfunc: 20
  454. XC Gaussian exp screening on grid/accXCfunc: 20
  455. Schwarz screening/accCoul: 1.00D-09
  456.  
  457.  
  458. Superposition of Atomic Density Guess
  459. -------------------------------------
  460.  
  461. Sum of atomic energies: -75.78090571
  462.  
  463. Non-variational initial energy
  464. ------------------------------
  465.  
  466. Total energy = -75.930721
  467. 1-e energy = -121.602639
  468. 2-e energy = 36.552476
  469. HOMO = -0.479146
  470. LUMO = 0.009494
  471.  
  472. Time after variat. SCF: 0.2
  473. Time prior to 1st pass: 0.2
  474.  
  475. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  476. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  477. Max. records in memory = 7 Max. recs in file = 7245
  478.  
  479.  
  480. Memory utilization after 1st SCF pass:
  481. Heap Space remaining (MW): 13.02 13017841
  482. Stack Space remaining (MW): 13.11 13106626
  483.  
  484. convergence iter energy DeltaE RMS-Dens Diis-err time
  485. ---------------- ----- ----------------- --------- --------- --------- ------
  486. d= 0,ls=0.0,diis 1 -76.4209090826 -8.55D+01 6.82D-03 4.71D-01 1.0
  487. d= 0,ls=0.0,diis 2 -76.3451351812 7.58D-02 3.89D-03 1.31D+00 1.6
  488. d= 0,ls=0.0,diis 3 -76.4635023713 -1.18D-01 5.50D-04 3.25D-02 2.4
  489. d= 0,ls=0.0,diis 4 -76.4659494806 -2.45D-03 8.92D-05 8.00D-04 3.0
  490. d= 0,ls=0.0,diis 5 -76.4660251828 -7.57D-05 1.50D-05 8.01D-06 3.8
  491. d= 0,ls=0.0,diis 6 -76.4660260201 -8.37D-07 2.27D-06 1.17D-07 4.7
  492. d= 0,ls=0.0,diis 7 -76.4660260302 -1.01D-08 1.58D-07 1.26D-09 5.5
  493. d= 0,ls=0.0,diis 8 -76.4660260303 -1.22D-10 1.35D-08 4.86D-12 6.3
  494.  
  495.  
  496. Total DFT energy = -76.466026030303
  497. One electron energy = -122.862097984700
  498. Coulomb energy = 46.594399688616
  499. Exchange-Corr. energy = -9.317769116771
  500. Nuclear repulsion energy = 9.119441382552
  501.  
  502. Numeric. integr. density = 10.000001897403
  503.  
  504. Total iterative time = 6.1s
  505.  
  506.  
  507.  
  508. DFT Final Molecular Orbital Analysis
  509. ------------------------------------
  510.  
  511. Vector 1 Occ=2.000000D+00 E=-1.878098D+01
  512. MO Center= -3.5D-17, 1.1D-17, 1.2D-01, r^2= 1.5D-02
  513. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  514. ----- ------------ --------------- ----- ------------ ---------------
  515. 1 0.974179 1 O s
  516.  
  517. Vector 2 Occ=2.000000D+00 E=-9.339673D-01
  518. MO Center= -5.6D-15, 2.0D-15, -8.7D-02, r^2= 5.0D-01
  519. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  520. ----- ------------ --------------- ----- ------------ ---------------
  521. 2 0.481521 1 O s 4 0.277365 1 O s
  522.  
  523. Vector 3 Occ=2.000000D+00 E=-4.850122D-01
  524. MO Center= 2.9D-15, -3.3D-16, -9.6D-02, r^2= 7.8D-01
  525. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  526. ----- ------------ --------------- ----- ------------ ---------------
  527. 9 0.324514 1 O px 6 0.301665 1 O px
  528. 48 0.228415 2 H s 71 -0.228415 3 H s
  529.  
  530. Vector 4 Occ=2.000000D+00 E=-3.479937D-01
  531. MO Center= -2.2D-16, 9.6D-15, 1.8D-01, r^2= 7.5D-01
  532. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  533. ----- ------------ --------------- ----- ------------ ---------------
  534. 11 0.359025 1 O pz 4 0.347780 1 O s
  535. 8 0.320073 1 O pz 14 0.204348 1 O pz
  536. 2 0.201613 1 O s 48 -0.176063 2 H s
  537. 71 -0.176063 3 H s
  538.  
  539. Vector 5 Occ=2.000000D+00 E=-2.701046D-01
  540. MO Center= -1.5D-15, -2.5D-15, 7.2D-02, r^2= 7.2D-01
  541. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  542. ----- ------------ --------------- ----- ------------ ---------------
  543. 10 0.428090 1 O py 7 0.364992 1 O py
  544. 13 0.323481 1 O py
  545.  
  546. Vector 6 Occ=0.000000D+00 E=-3.172497D-02
  547. MO Center= 1.7D-13, -6.2D-13, -7.8D-01, r^2= 7.3D+00
  548. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  549. ----- ------------ --------------- ----- ------------ ---------------
  550. 5 0.491133 1 O s 50 -0.467854 2 H s
  551. 73 -0.467854 3 H s 4 0.368247 1 O s
  552. 49 -0.354418 2 H s 72 -0.354418 3 H s
  553. 14 -0.191310 1 O pz
  554.  
  555. Vector 7 Occ=0.000000D+00 E= 1.551591D-02
  556. MO Center= 3.9D-13, -1.8D-13, -7.6D-01, r^2= 1.5D+01
  557. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  558. ----- ------------ --------------- ----- ------------ ---------------
  559. 50 2.668862 2 H s 73 -2.668862 3 H s
  560. 49 0.814387 2 H s 72 -0.814387 3 H s
  561. 15 -0.648799 1 O px 12 -0.342808 1 O px
  562. 48 0.159539 2 H s 71 -0.159539 3 H s
  563.  
  564. Vector 8 Occ=0.000000D+00 E= 6.650085D-02
  565. MO Center= 5.5D-13, -3.8D-12, -5.4D-02, r^2= 1.4D+01
  566. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  567. ----- ------------ --------------- ----- ------------ ---------------
  568. 5 5.427495 1 O s 49 -2.151189 2 H s
  569. 72 -2.151189 3 H s 4 1.380804 1 O s
  570. 17 -1.153835 1 O pz 50 -1.018077 2 H s
  571. 73 -1.018077 3 H s 57 0.679097 2 H px
  572. 80 -0.679097 3 H px 59 -0.544366 2 H pz
  573.  
  574. Vector 9 Occ=0.000000D+00 E= 9.413783D-02
  575. MO Center= -9.7D-14, 5.2D-12, 3.5D-01, r^2= 7.1D+00
  576. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  577. ----- ------------ --------------- ----- ------------ ---------------
  578. 16 1.498969 1 O py 58 -0.313568 2 H py
  579. 81 -0.313568 3 H py
  580.  
  581. Vector 10 Occ=0.000000D+00 E= 9.929854D-02
  582. MO Center= -4.4D-12, 1.3D-12, 1.6D-01, r^2= 8.2D+00
  583. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  584. ----- ------------ --------------- ----- ------------ ---------------
  585. 17 1.444642 1 O pz 49 0.507814 2 H s
  586. 72 0.507814 3 H s 5 0.413544 1 O s
  587. 50 -0.378808 2 H s 73 -0.378808 3 H s
  588. 59 -0.330998 2 H pz 82 -0.330998 3 H pz
  589. 4 0.309097 1 O s 57 0.300298 2 H px
  590.  
  591. Vector 11 Occ=0.000000D+00 E= 1.022251D-01
  592. MO Center= 3.1D-12, 5.7D-14, -8.3D-01, r^2= 1.1D+01
  593. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  594. ----- ------------ --------------- ----- ------------ ---------------
  595. 50 2.940552 2 H s 73 -2.940552 3 H s
  596. 49 2.206957 2 H s 72 -2.206957 3 H s
  597. 15 -1.598312 1 O px 57 -0.939764 2 H px
  598. 80 -0.939764 3 H px 59 0.927590 2 H pz
  599. 82 -0.927590 3 H pz 12 -0.565438 1 O px
  600.  
  601. Vector 12 Occ=0.000000D+00 E= 1.479623D-01
  602. MO Center= 1.1D-12, 4.3D-13, 6.4D-01, r^2= 8.7D+00
  603. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  604. ----- ------------ --------------- ----- ------------ ---------------
  605. 15 3.196865 1 O px 49 -2.806830 2 H s
  606. 72 2.806830 3 H s 50 -2.144384 2 H s
  607. 73 2.144384 3 H s 12 1.398485 1 O px
  608. 48 -0.949065 2 H s 71 0.949065 3 H s
  609. 31 0.583776 1 O d 1
  610.  
  611. Vector 13 Occ=0.000000D+00 E= 1.686730D-01
  612. MO Center= 2.3D-13, -3.0D-13, -1.9D-01, r^2= 6.2D+00
  613. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  614. ----- ------------ --------------- ----- ------------ ---------------
  615. 5 3.369602 1 O s 49 -1.626885 2 H s
  616. 72 -1.626885 3 H s 59 -0.986314 2 H pz
  617. 82 -0.986314 3 H pz 57 -0.634402 2 H px
  618. 80 0.634402 3 H px 17 0.466293 1 O pz
  619. 4 0.437173 1 O s 30 -0.427721 1 O d 0
  620.  
  621. Vector 14 Occ=0.000000D+00 E= 1.915048D-01
  622. MO Center= 3.6D-13, -3.8D-13, -5.0D-01, r^2= 5.9D+00
  623. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  624. ----- ------------ --------------- ----- ------------ ---------------
  625. 58 1.596935 2 H py 81 -1.596935 3 H py
  626. 28 -0.473639 1 O d -2 55 0.235063 2 H py
  627. 78 -0.235063 3 H py 65 -0.186953 2 H d -2
  628. 88 -0.186953 3 H d -2 66 0.168551 2 H d -1
  629. 89 -0.168551 3 H d -1
  630.  
  631. Vector 15 Occ=0.000000D+00 E= 2.138476D-01
  632. MO Center= -2.7D-13, -2.2D-11, -2.7D-01, r^2= 6.3D+00
  633. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  634. ----- ------------ --------------- ----- ------------ ---------------
  635. 16 1.986271 1 O py 58 -1.727290 2 H py
  636. 81 -1.727290 3 H py 13 1.509212 1 O py
  637. 29 -0.399224 1 O d -1 55 -0.278141 2 H py
  638. 78 -0.278141 3 H py 65 0.247567 2 H d -2
  639. 88 -0.247567 3 H d -2
  640.  
  641. Vector 16 Occ=0.000000D+00 E= 2.159430D-01
  642. MO Center= -6.5D-13, 2.0D-11, 2.3D-01, r^2= 6.8D+00
  643. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  644. ----- ------------ --------------- ----- ------------ ---------------
  645. 5 7.572020 1 O s 49 -3.849437 2 H s
  646. 72 -3.849437 3 H s 17 -2.512368 1 O pz
  647. 14 -2.019315 1 O pz 4 1.482861 1 O s
  648. 48 -1.100027 2 H s 71 -1.100027 3 H s
  649. 59 0.640329 2 H pz 82 0.640329 3 H pz
  650.  
  651. Vector 17 Occ=0.000000D+00 E= 3.085504D-01
  652. MO Center= -6.7D-12, -2.1D-14, -3.0D-01, r^2= 8.0D+00
  653. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  654. ----- ------------ --------------- ----- ------------ ---------------
  655. 57 4.126608 2 H px 80 4.126608 3 H px
  656. 15 -3.422136 1 O px 49 -3.385593 2 H s
  657. 72 3.385593 3 H s 59 1.768722 2 H pz
  658. 82 -1.768722 3 H pz 12 -1.195530 1 O px
  659. 50 0.836354 2 H s 73 -0.836354 3 H s
  660.  
  661. Vector 18 Occ=0.000000D+00 E= 3.141721D-01
  662. MO Center= -7.5D-12, 4.7D-14, -8.2D-01, r^2= 8.0D+00
  663. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  664. ----- ------------ --------------- ----- ------------ ---------------
  665. 5 8.824770 1 O s 49 -4.955274 2 H s
  666. 72 -4.955274 3 H s 4 4.157586 1 O s
  667. 57 2.084038 2 H px 80 -2.084038 3 H px
  668. 59 -1.803963 2 H pz 82 -1.803963 3 H pz
  669. 50 -0.754804 2 H s 73 -0.754804 3 H s
  670.  
  671. Vector 19 Occ=0.000000D+00 E= 3.264317D-01
  672. MO Center= 1.4D-11, 3.9D-14, -9.1D-01, r^2= 7.3D+00
  673. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  674. ----- ------------ --------------- ----- ------------ ---------------
  675. 49 7.979626 2 H s 72 -7.979626 3 H s
  676. 57 -3.017551 2 H px 80 -3.017551 3 H px
  677. 59 2.190324 2 H pz 82 -2.190324 3 H pz
  678. 50 2.038065 2 H s 73 -2.038065 3 H s
  679. 15 -1.992020 1 O px 12 -1.675598 1 O px
  680.  
  681. Vector 20 Occ=0.000000D+00 E= 4.550070D-01
  682. MO Center= -1.7D-13, 2.4D-13, 2.2D-01, r^2= 6.2D+00
  683. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  684. ----- ------------ --------------- ----- ------------ ---------------
  685. 49 9.787791 2 H s 72 -9.787791 3 H s
  686. 12 -3.657142 1 O px 15 -3.016793 1 O px
  687. 57 -2.481838 2 H px 80 -2.481838 3 H px
  688. 31 -1.976175 1 O d 1 48 1.961322 2 H s
  689. 71 -1.961322 3 H s 50 1.505700 2 H s
  690.  
  691. Vector 21 Occ=0.000000D+00 E= 4.962259D-01
  692. MO Center= -1.6D-12, 4.0D-14, -6.4D-01, r^2= 4.1D+00
  693. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  694. ----- ------------ --------------- ----- ------------ ---------------
  695. 5 6.837980 1 O s 49 -4.358384 2 H s
  696. 72 -4.358384 3 H s 4 1.570924 1 O s
  697. 32 1.212725 1 O d 2 59 -1.104487 2 H pz
  698. 82 -1.104487 3 H pz 17 -0.916073 1 O pz
  699. 30 -0.902317 1 O d 0 14 0.872050 1 O pz
  700.  
  701. Vector 22 Occ=0.000000D+00 E= 5.448294D-01
  702. MO Center= -2.4D-13, -2.1D-13, 2.9D-01, r^2= 4.2D+00
  703. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  704. ----- ------------ --------------- ----- ------------ ---------------
  705. 5 3.125830 1 O s 49 -1.979604 2 H s
  706. 72 -1.979604 3 H s 14 -1.963457 1 O pz
  707. 17 -1.892946 1 O pz 30 1.613648 1 O d 0
  708. 59 1.018440 2 H pz 82 1.018440 3 H pz
  709. 4 0.967071 1 O s 57 0.603691 2 H px
  710.  
  711.  
  712. center of mass
  713. --------------
  714. x = 0.00000000 y = 0.00000000 z = 0.09921406
  715.  
  716. moments of inertia (a.u.)
  717. ------------------
  718. 2.270969023714 0.000000000000 0.000000000000
  719. 0.000000000000 6.421267634361 0.000000000000
  720. 0.000000000000 0.000000000000 4.150298610647
  721.  
  722. Multipole analysis of the density
  723. ---------------------------------
  724.  
  725. L x y z total alpha beta nuclear
  726. - - - - ----- ----- ---- -------
  727. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  728.  
  729. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  730. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  731. 1 0 0 1 -0.712863 -0.356432 -0.356432 0.000000
  732.  
  733. 2 2 0 0 -3.386308 -3.752191 -3.752191 4.118075
  734. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  735. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  736. 2 0 2 0 -5.836453 -2.918226 -2.918226 0.000000
  737. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  738. 2 0 0 2 -4.836459 -3.433149 -3.433149 2.029839
  739.  
  740.  
  741.  
  742. NWChem DFT Gradient Module
  743. --------------------------
  744.  
  745.  
  746. TDDFT h2o BP86/aug-cc-pVTZ
  747.  
  748.  
  749.  
  750. charge = 0.00
  751. wavefunction = closed shell
  752.  
  753.  
  754.  
  755. DFT ENERGY GRADIENTS
  756.  
  757. atom coordinates gradient
  758. x y z x y z
  759. 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.005672
  760. 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836
  761. 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836
  762.  
  763. ----------------------------------------
  764. | Time | 1-e(secs) | 2-e(secs) |
  765. ----------------------------------------
  766. | CPU | 0.00 | 1.53 |
  767. ----------------------------------------
  768. | WALL | 0.01 | 2.93 |
  769. ----------------------------------------
  770.  
  771. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  772. @ ---- ---------------- -------- -------- -------- -------- -------- --------
  773. @ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 12.5
  774.  
  775.  
  776.  
  777.  
  778. Z-matrix (autoz)
  779. --------
  780.  
  781. Units are Angstrom for bonds and degrees for angles
  782.  
  783. Type Name I J K L M Value Gradient
  784. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  785. 1 Stretch 1 2 0.96532 -0.00588
  786. 2 Stretch 1 3 0.96532 -0.00588
  787. 3 Bend 2 1 3 103.74015 -0.00098
  788.  
  789.  
  790. NWChem DFT Module
  791. -----------------
  792.  
  793.  
  794. TDDFT h2o BP86/aug-cc-pVTZ
  795.  
  796.  
  797. Caching 1-el integrals
  798.  
  799. General Information
  800. -------------------
  801. SCF calculation type: DFT
  802. Wavefunction type: closed shell.
  803. No. of atoms : 3
  804. No. of electrons : 10
  805. Alpha electrons : 5
  806. Beta electrons : 5
  807. Charge : 0
  808. Spin multiplicity: 1
  809. Use of symmetry is: off; symmetry adaption is: off
  810. Maximum number of iterations: 30
  811. This is a Direct SCF calculation.
  812. AO basis - number of functions: 92
  813. number of shells: 32
  814. Convergence on energy requested: 1.00D-08
  815. Convergence on density requested: 1.00D-05
  816. Convergence on gradient requested: 5.00D-04
  817.  
  818. XC Information
  819. --------------
  820. Becke 1988 Exchange Functional 1.000
  821. Perdew 1981 Correlation Functional 1.000 local
  822. Perdew 1986 Correlation Functional 1.000 non-local
  823.  
  824. Grid Information
  825. ----------------
  826. Grid used for XC integration: medium
  827. Radial quadrature: Mura-Knowles
  828. Angular quadrature: Lebedev.
  829. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  830. --- ---------- --------- --------- ---------
  831. O 0.60 49 10.0 434
  832. H 0.35 45 12.0 434
  833. Grid pruning is: on
  834. Number of quadrature shells: 139
  835. Spatial weights used: Erf1
  836.  
  837. Convergence Information
  838. -----------------------
  839. Convergence aids based upon iterative change in
  840. total energy or number of iterations.
  841. Levelshifting, if invoked, occurs when the
  842. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  843. DIIS, if invoked, will attempt to extrapolate
  844. using up to (NFOCK): 10 stored Fock matrices.
  845.  
  846. Damping( 0%) Levelshifting(0.0) DIIS
  847. --------------- ------------------- ---------------
  848. dE on: start N/A start
  849. dE off: 2 iters N/A 30 iters
  850.  
  851.  
  852. Screening Tolerance Information
  853. -------------------------------
  854. Density screening/tol_rho: 1.00D-11
  855. AO Gaussian exp screening on grid/accAOfunc: 18
  856. CD Gaussian exp screening on grid/accCDfunc: 20
  857. XC Gaussian exp screening on grid/accXCfunc: 20
  858. Schwarz screening/accCoul: 1.00D-09
  859.  
  860.  
  861. Loading old vectors from job with title :
  862.  
  863. TDDFT h2o BP86/aug-cc-pVTZ
  864.  
  865. Time after variat. SCF: 8.5
  866. Time prior to 1st pass: 8.5
  867.  
  868. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  869. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  870. Max. records in memory = 7 Max. recs in file = 7245
  871.  
  872.  
  873. Memory utilization after 1st SCF pass:
  874. Heap Space remaining (MW): 13.02 13017841
  875. Stack Space remaining (MW): 13.11 13106626
  876.  
  877. convergence iter energy DeltaE RMS-Dens Diis-err time
  878. ---------------- ----- ----------------- --------- --------- --------- ------
  879. d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 9.0
  880. d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 9.7
  881. d= 0,ls=0.0,diis 3 -76.4660648700 -1.66D-06 4.59D-05 2.22D-04 10.5
  882. d= 0,ls=0.0,diis 4 -76.4660831635 -1.83D-05 3.16D-06 7.75D-07 11.3
  883. d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 12.1
  884. d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 12.6
  885.  
  886.  
  887. Total DFT energy = -76.466083234744
  888. One electron energy = -122.715623573819
  889. Coulomb energy = 46.522775086465
  890. Exchange-Corr. energy = -9.309455874776
  891. Nuclear repulsion energy = 9.036221127386
  892.  
  893. Numeric. integr. density = 10.000002457006
  894.  
  895. Total iterative time = 4.2s
  896.  
  897.  
  898.  
  899. DFT Final Molecular Orbital Analysis
  900. ------------------------------------
  901.  
  902. Vector 1 Occ=2.000000D+00 E=-1.878214D+01
  903. MO Center= -4.3D-10, -1.4D-18, 1.2D-01, r^2= 1.5D-02
  904. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  905. ----- ------------ --------------- ----- ------------ ---------------
  906. 1 0.973964 1 O s
  907.  
  908. Vector 2 Occ=2.000000D+00 E=-9.299922D-01
  909. MO Center= -8.2D-10, 4.9D-16, -8.3D-02, r^2= 5.0D-01
  910. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  911. ----- ------------ --------------- ----- ------------ ---------------
  912. 2 0.482989 1 O s 4 0.282226 1 O s
  913.  
  914. Vector 3 Occ=2.000000D+00 E=-4.831361D-01
  915. MO Center= 3.4D-10, -3.9D-17, -9.6D-02, r^2= 7.8D-01
  916. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  917. ----- ------------ --------------- ----- ------------ ---------------
  918. 9 0.325417 1 O px 6 0.300717 1 O px
  919. 48 0.225249 2 H s 71 -0.225249 3 H s
  920.  
  921. Vector 4 Occ=2.000000D+00 E=-3.463817D-01
  922. MO Center= -3.1D-10, -6.4D-16, 1.8D-01, r^2= 7.6D-01
  923. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  924. ----- ------------ --------------- ----- ------------ ---------------
  925. 11 0.359603 1 O pz 4 0.344100 1 O s
  926. 8 0.320055 1 O pz 14 0.206803 1 O pz
  927. 2 0.199619 1 O s 48 -0.175150 2 H s
  928. 71 -0.175150 3 H s
  929.  
  930. Vector 5 Occ=2.000000D+00 E=-2.693241D-01
  931. MO Center= -4.4D-10, 2.2D-16, 7.3D-02, r^2= 7.2D-01
  932. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  933. ----- ------------ --------------- ----- ------------ ---------------
  934. 10 0.428288 1 O py 7 0.365089 1 O py
  935. 13 0.324788 1 O py
  936.  
  937. Vector 6 Occ=0.000000D+00 E=-3.268044D-02
  938. MO Center= 4.4D-09, 3.0D-15, -7.7D-01, r^2= 7.2D+00
  939. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  940. ----- ------------ --------------- ----- ------------ ---------------
  941. 5 0.474686 1 O s 50 -0.460282 2 H s
  942. 73 -0.460282 3 H s 4 0.364473 1 O s
  943. 49 -0.352734 2 H s 72 -0.352734 3 H s
  944. 14 -0.191694 1 O pz 2 0.151681 1 O s
  945.  
  946. Vector 7 Occ=0.000000D+00 E= 1.495628D-02
  947. MO Center= -1.1D-08, 2.0D-17, -7.7D-01, r^2= 1.5D+01
  948. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  949. ----- ------------ --------------- ----- ------------ ---------------
  950. 50 2.612716 2 H s 73 -2.612716 3 H s
  951. 49 0.795707 2 H s 72 -0.795707 3 H s
  952. 15 -0.641016 1 O px 12 -0.339606 1 O px
  953. 48 0.157658 2 H s 71 -0.157658 3 H s
  954.  
  955. Vector 8 Occ=0.000000D+00 E= 6.574366D-02
  956. MO Center= 4.3D-08, -4.9D-15, -7.2D-02, r^2= 1.4D+01
  957. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  958. ----- ------------ --------------- ----- ------------ ---------------
  959. 5 5.370085 1 O s 49 -2.110737 2 H s
  960. 72 -2.110737 3 H s 4 1.359686 1 O s
  961. 17 -1.122883 1 O pz 50 -1.023913 2 H s
  962. 73 -1.023913 3 H s 57 0.688523 2 H px
  963. 80 -0.688523 3 H px 59 -0.541246 2 H pz
  964.  
  965. Vector 9 Occ=0.000000D+00 E= 9.422570D-02
  966. MO Center= 1.5D-10, -2.2D-15, 3.5D-01, r^2= 7.1D+00
  967. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  968. ----- ------------ --------------- ----- ------------ ---------------
  969. 16 1.491757 1 O py 58 -0.307444 2 H py
  970. 81 -0.307444 3 H py
  971.  
  972. Vector 10 Occ=0.000000D+00 E= 9.868144D-02
  973. MO Center= -5.4D-08, 1.7D-16, 1.6D-01, r^2= 8.1D+00
  974. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  975. ----- ------------ --------------- ----- ------------ ---------------
  976. 17 1.467255 1 O pz 49 0.594714 2 H s
  977. 72 0.594714 3 H s 50 -0.354001 2 H s
  978. 73 -0.354001 3 H s 59 -0.301349 2 H pz
  979. 82 -0.301349 3 H pz 57 0.275734 2 H px
  980. 80 -0.275734 3 H px 4 0.251059 1 O s
  981.  
  982. Vector 11 Occ=0.000000D+00 E= 1.002086D-01
  983. MO Center= 1.7D-08, -1.8D-15, -8.2D-01, r^2= 1.1D+01
  984. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  985. ----- ------------ --------------- ----- ------------ ---------------
  986. 50 2.887615 2 H s 73 -2.887615 3 H s
  987. 49 2.085433 2 H s 72 -2.085433 3 H s
  988. 15 -1.546318 1 O px 57 -0.917097 2 H px
  989. 80 -0.917097 3 H px 59 0.903016 2 H pz
  990. 82 -0.903016 3 H pz 12 -0.538022 1 O px
  991.  
  992. Vector 12 Occ=0.000000D+00 E= 1.477023D-01
  993. MO Center= 1.8D-08, -5.9D-16, 6.4D-01, r^2= 8.8D+00
  994. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  995. ----- ------------ --------------- ----- ------------ ---------------
  996. 15 3.211003 1 O px 49 -2.844879 2 H s
  997. 72 2.844879 3 H s 50 -2.154571 2 H s
  998. 73 2.154571 3 H s 12 1.384824 1 O px
  999. 48 -0.935707 2 H s 71 0.935707 3 H s
  1000. 31 0.577224 1 O d 1
  1001.  
  1002. Vector 13 Occ=0.000000D+00 E= 1.677130D-01
  1003. MO Center= 2.0D-08, -2.5D-15, -1.8D-01, r^2= 6.3D+00
  1004. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1005. ----- ------------ --------------- ----- ------------ ---------------
  1006. 5 3.468321 1 O s 49 -1.655475 2 H s
  1007. 72 -1.655475 3 H s 59 -0.988225 2 H pz
  1008. 82 -0.988225 3 H pz 57 -0.601719 2 H px
  1009. 80 0.601719 3 H px 17 0.454876 1 O pz
  1010. 4 0.444475 1 O s 30 -0.422397 1 O d 0
  1011.  
  1012. Vector 14 Occ=0.000000D+00 E= 1.908806D-01
  1013. MO Center= 2.7D-09, -1.1D-17, -5.0D-01, r^2= 5.9D+00
  1014. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1015. ----- ------------ --------------- ----- ------------ ---------------
  1016. 58 1.575598 2 H py 81 -1.575598 3 H py
  1017. 28 -0.470898 1 O d -2 55 0.228424 2 H py
  1018. 78 -0.228424 3 H py 65 -0.184356 2 H d -2
  1019. 88 -0.184356 3 H d -2 66 0.166365 2 H d -1
  1020. 89 -0.166365 3 H d -1
  1021.  
  1022. Vector 15 Occ=0.000000D+00 E= 2.138537D-01
  1023. MO Center= -3.3D-09, -6.6D-14, -2.7D-01, r^2= 6.4D+00
  1024. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1025. ----- ------------ --------------- ----- ------------ ---------------
  1026. 16 1.983094 1 O py 58 -1.719757 2 H py
  1027. 81 -1.719757 3 H py 13 1.479191 1 O py
  1028. 29 -0.393702 1 O d -1 55 -0.268968 2 H py
  1029. 78 -0.268968 3 H py 65 0.246688 2 H d -2
  1030. 88 -0.246688 3 H d -2
  1031.  
  1032. Vector 16 Occ=0.000000D+00 E= 2.156112D-01
  1033. MO Center= -2.6D-08, 7.1D-14, 2.4D-01, r^2= 6.8D+00
  1034. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1035. ----- ------------ --------------- ----- ------------ ---------------
  1036. 5 7.583261 1 O s 49 -3.855146 2 H s
  1037. 72 -3.855145 3 H s 17 -2.513751 1 O pz
  1038. 14 -1.994179 1 O pz 4 1.469430 1 O s
  1039. 48 -1.068222 2 H s 71 -1.068221 3 H s
  1040. 59 0.631100 2 H pz 82 0.631100 3 H pz
  1041.  
  1042. Vector 17 Occ=0.000000D+00 E= 3.077501D-01
  1043. MO Center= -3.4D-07, 1.4D-15, -3.1D-01, r^2= 8.0D+00
  1044. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1045. ----- ------------ --------------- ----- ------------ ---------------
  1046. 57 3.987596 2 H px 80 3.987600 3 H px
  1047. 15 -3.419630 1 O px 49 -3.060455 2 H s
  1048. 72 3.060463 3 H s 59 1.760175 2 H pz
  1049. 82 -1.760172 3 H pz 12 -1.198502 1 O px
  1050. 50 0.835142 2 H s 73 -0.835141 3 H s
  1051.  
  1052. Vector 18 Occ=0.000000D+00 E= 3.121412D-01
  1053. MO Center= 4.7D-07, -1.8D-15, -8.2D-01, r^2= 8.0D+00
  1054. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1055. ----- ------------ --------------- ----- ------------ ---------------
  1056. 5 8.670227 1 O s 49 -4.849687 2 H s
  1057. 72 -4.849682 3 H s 4 4.128243 1 O s
  1058. 57 2.087233 2 H px 80 -2.087226 3 H px
  1059. 59 -1.785236 2 H pz 82 -1.785239 3 H pz
  1060. 50 -0.750973 2 H s 73 -0.750975 3 H s
  1061.  
  1062. Vector 19 Occ=0.000000D+00 E= 3.240693D-01
  1063. MO Center= -1.5D-07, -1.5D-17, -9.0D-01, r^2= 7.4D+00
  1064. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1065. ----- ------------ --------------- ----- ------------ ---------------
  1066. 49 7.737068 2 H s 72 -7.737068 3 H s
  1067. 57 -2.995707 2 H px 80 -2.995707 3 H px
  1068. 59 2.143751 2 H pz 82 -2.143751 3 H pz
  1069. 50 2.005772 2 H s 73 -2.005772 3 H s
  1070. 15 -1.943175 1 O px 12 -1.649512 1 O px
  1071.  
  1072. Vector 20 Occ=0.000000D+00 E= 4.553791D-01
  1073. MO Center= 4.5D-08, -3.9D-15, 2.2D-01, r^2= 6.2D+00
  1074. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1075. ----- ------------ --------------- ----- ------------ ---------------
  1076. 49 9.618988 2 H s 72 -9.618989 3 H s
  1077. 12 -3.613936 1 O px 15 -3.037920 1 O px
  1078. 57 -2.452982 2 H px 80 -2.452982 3 H px
  1079. 31 -1.953276 1 O d 1 48 1.901980 2 H s
  1080. 71 -1.901980 3 H s 50 1.497828 2 H s
  1081.  
  1082. Vector 21 Occ=0.000000D+00 E= 4.944955D-01
  1083. MO Center= -2.2D-08, -2.7D-15, -6.4D-01, r^2= 4.1D+00
  1084. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1085. ----- ------------ --------------- ----- ------------ ---------------
  1086. 5 6.995230 1 O s 49 -4.460651 2 H s
  1087. 72 -4.460650 3 H s 4 1.574263 1 O s
  1088. 32 1.186815 1 O d 2 59 -1.128876 2 H pz
  1089. 82 -1.128876 3 H pz 17 -0.936584 1 O pz
  1090. 30 -0.897166 1 O d 0 14 0.865872 1 O pz
  1091.  
  1092. Vector 22 Occ=0.000000D+00 E= 5.451787D-01
  1093. MO Center= -1.5D-08, 2.4D-15, 2.9D-01, r^2= 4.2D+00
  1094. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1095. ----- ------------ --------------- ----- ------------ ---------------
  1096. 5 3.139134 1 O s 49 -1.992376 2 H s
  1097. 72 -1.992376 3 H s 14 -1.951359 1 O pz
  1098. 17 -1.890137 1 O pz 30 1.607841 1 O d 0
  1099. 59 1.008637 2 H pz 82 1.008637 3 H pz
  1100. 4 0.997262 1 O s 57 0.614244 2 H px
  1101.  
  1102.  
  1103. center of mass
  1104. --------------
  1105. x = 0.00000000 y = 0.00000000 z = 0.10059264
  1106.  
  1107. moments of inertia (a.u.)
  1108. ------------------
  1109. 2.281000936723 0.000000000000 0.000000003368
  1110. 0.000000000000 6.541958071871 0.000000000000
  1111. 0.000000003368 0.000000000000 4.260957135149
  1112.  
  1113. Multipole analysis of the density
  1114. ---------------------------------
  1115.  
  1116. L x y z total alpha beta nuclear
  1117. - - - - ----- ----- ---- -------
  1118. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1119.  
  1120. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1121. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1122. 1 0 0 1 -0.710460 -0.361028 -0.361028 0.011597
  1123.  
  1124. 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874
  1125. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1126. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1127. 2 0 2 0 -5.852722 -2.926361 -2.926361 0.000000
  1128. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1129. 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038819
  1130.  
  1131. Line search:
  1132. step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill
  1133. new step= 0.68 predicted energy= -76.466099
  1134.  
  1135. --------
  1136. Step 1
  1137. --------
  1138.  
  1139.  
  1140. Geometry "geometry" -> "geometry"
  1141. ---------------------------------
  1142.  
  1143. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1144.  
  1145. No. Tag Charge X Y Z
  1146. ---- ---------------- ---------- -------------- -------------- --------------
  1147. 1 O 8.0000 0.00000000 0.00000000 0.11981191
  1148. 2 H 1.0000 0.76619470 0.00000000 -0.47713060
  1149. 3 H 1.0000 -0.76619470 0.00000000 -0.47713060
  1150.  
  1151. Atomic Mass
  1152. -----------
  1153.  
  1154. O 15.994910
  1155. H 1.007825
  1156.  
  1157.  
  1158. Effective nuclear repulsion energy (a.u.) 9.0624764652
  1159.  
  1160. Nuclear Dipole moment (a.u.)
  1161. ----------------------------
  1162. X Y Z
  1163. ---------------- ---------------- ----------------
  1164. -0.0000000039 0.0000000000 0.0080012488
  1165.  
  1166.  
  1167. NWChem DFT Module
  1168. -----------------
  1169.  
  1170.  
  1171. TDDFT h2o BP86/aug-cc-pVTZ
  1172.  
  1173.  
  1174. Caching 1-el integrals
  1175.  
  1176. General Information
  1177. -------------------
  1178. SCF calculation type: DFT
  1179. Wavefunction type: closed shell.
  1180. No. of atoms : 3
  1181. No. of electrons : 10
  1182. Alpha electrons : 5
  1183. Beta electrons : 5
  1184. Charge : 0
  1185. Spin multiplicity: 1
  1186. Use of symmetry is: off; symmetry adaption is: off
  1187. Maximum number of iterations: 30
  1188. This is a Direct SCF calculation.
  1189. AO basis - number of functions: 92
  1190. number of shells: 32
  1191. Convergence on energy requested: 1.00D-08
  1192. Convergence on density requested: 1.00D-05
  1193. Convergence on gradient requested: 5.00D-04
  1194.  
  1195. XC Information
  1196. --------------
  1197. Becke 1988 Exchange Functional 1.000
  1198. Perdew 1981 Correlation Functional 1.000 local
  1199. Perdew 1986 Correlation Functional 1.000 non-local
  1200.  
  1201. Grid Information
  1202. ----------------
  1203. Grid used for XC integration: medium
  1204. Radial quadrature: Mura-Knowles
  1205. Angular quadrature: Lebedev.
  1206. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  1207. --- ---------- --------- --------- ---------
  1208. O 0.60 49 10.0 434
  1209. H 0.35 45 12.0 434
  1210. Grid pruning is: on
  1211. Number of quadrature shells: 139
  1212. Spatial weights used: Erf1
  1213.  
  1214. Convergence Information
  1215. -----------------------
  1216. Convergence aids based upon iterative change in
  1217. total energy or number of iterations.
  1218. Levelshifting, if invoked, occurs when the
  1219. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  1220. DIIS, if invoked, will attempt to extrapolate
  1221. using up to (NFOCK): 10 stored Fock matrices.
  1222.  
  1223. Damping( 0%) Levelshifting(0.0) DIIS
  1224. --------------- ------------------- ---------------
  1225. dE on: start N/A start
  1226. dE off: 2 iters N/A 30 iters
  1227.  
  1228.  
  1229. Screening Tolerance Information
  1230. -------------------------------
  1231. Density screening/tol_rho: 1.00D-11
  1232. AO Gaussian exp screening on grid/accAOfunc: 18
  1233. CD Gaussian exp screening on grid/accCDfunc: 20
  1234. XC Gaussian exp screening on grid/accXCfunc: 20
  1235. Schwarz screening/accCoul: 1.00D-09
  1236.  
  1237.  
  1238. Loading old vectors from job with title :
  1239.  
  1240. TDDFT h2o BP86/aug-cc-pVTZ
  1241.  
  1242. Time after variat. SCF: 12.7
  1243. Time prior to 1st pass: 12.7
  1244.  
  1245. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  1246. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  1247. Max. records in memory = 7 Max. recs in file = 7245
  1248.  
  1249.  
  1250. Memory utilization after 1st SCF pass:
  1251. Heap Space remaining (MW): 13.02 13017841
  1252. Stack Space remaining (MW): 13.11 13106626
  1253.  
  1254. convergence iter energy DeltaE RMS-Dens Diis-err time
  1255. ---------------- ----- ----------------- --------- --------- --------- ------
  1256. d= 0,ls=0.0,diis 1 -76.4660947356 -8.55D+01 6.70D-05 5.39D-05 13.6
  1257. d= 0,ls=0.0,diis 2 -76.4660966580 -1.92D-06 2.79D-05 2.54D-05 14.5
  1258. d= 0,ls=0.0,diis 3 -76.4660970350 -3.77D-07 1.43D-05 2.14D-05 15.1
  1259. d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 16.0
  1260. d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 16.9
  1261. d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 17.5
  1262.  
  1263.  
  1264. Total DFT energy = -76.466098788589
  1265. One electron energy = -122.761897427067
  1266. Coulomb energy = 46.545401800047
  1267. Exchange-Corr. energy = -9.312079626795
  1268. Nuclear repulsion energy = 9.062476465226
  1269.  
  1270. Numeric. integr. density = 10.000002306187
  1271.  
  1272. Total iterative time = 4.8s
  1273.  
  1274.  
  1275.  
  1276. DFT Final Molecular Orbital Analysis
  1277. ------------------------------------
  1278.  
  1279. Vector 1 Occ=2.000000D+00 E=-1.878177D+01
  1280. MO Center= -2.9D-10, -3.4D-18, 1.2D-01, r^2= 1.5D-02
  1281. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1282. ----- ------------ --------------- ----- ------------ ---------------
  1283. 1 0.974031 1 O s
  1284.  
  1285. Vector 2 Occ=2.000000D+00 E=-9.312436D-01
  1286. MO Center= -5.6D-10, -1.6D-15, -8.4D-02, r^2= 5.0D-01
  1287. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1288. ----- ------------ --------------- ----- ------------ ---------------
  1289. 2 0.482527 1 O s 4 0.280698 1 O s
  1290.  
  1291. Vector 3 Occ=2.000000D+00 E=-4.837315D-01
  1292. MO Center= 2.3D-10, -1.1D-15, -9.6D-02, r^2= 7.8D-01
  1293. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1294. ----- ------------ --------------- ----- ------------ ---------------
  1295. 9 0.325136 1 O px 6 0.301017 1 O px
  1296. 48 0.226241 2 H s 71 -0.226241 3 H s
  1297.  
  1298. Vector 4 Occ=2.000000D+00 E=-3.468925D-01
  1299. MO Center= -2.1D-10, -5.7D-15, 1.8D-01, r^2= 7.5D-01
  1300. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1301. ----- ------------ --------------- ----- ------------ ---------------
  1302. 11 0.359422 1 O pz 4 0.345274 1 O s
  1303. 8 0.320061 1 O pz 14 0.206029 1 O pz
  1304. 2 0.200251 1 O s 48 -0.175442 2 H s
  1305. 71 -0.175442 3 H s
  1306.  
  1307. Vector 5 Occ=2.000000D+00 E=-2.695710D-01
  1308. MO Center= -3.0D-10, 6.1D-14, 7.3D-02, r^2= 7.2D-01
  1309. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1310. ----- ------------ --------------- ----- ------------ ---------------
  1311. 10 0.428227 1 O py 7 0.365057 1 O py
  1312. 13 0.324375 1 O py
  1313.  
  1314. Vector 6 Occ=0.000000D+00 E=-3.237131D-02
  1315. MO Center= 3.0D-09, -1.1D-12, -7.7D-01, r^2= 7.3D+00
  1316. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1317. ----- ------------ --------------- ----- ------------ ---------------
  1318. 5 0.479938 1 O s 50 -0.462720 2 H s
  1319. 73 -0.462720 3 H s 4 0.365679 1 O s
  1320. 49 -0.353263 2 H s 72 -0.353263 3 H s
  1321. 14 -0.191584 1 O pz 2 0.150968 1 O s
  1322.  
  1323. Vector 7 Occ=0.000000D+00 E= 1.513718D-02
  1324. MO Center= -7.8D-09, -7.9D-16, -7.7D-01, r^2= 1.5D+01
  1325. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1326. ----- ------------ --------------- ----- ------------ ---------------
  1327. 50 2.630530 2 H s 73 -2.630530 3 H s
  1328. 49 0.801558 2 H s 72 -0.801558 3 H s
  1329. 15 -0.643514 1 O px 12 -0.340624 1 O px
  1330. 48 0.158241 2 H s 71 -0.158241 3 H s
  1331.  
  1332. Vector 8 Occ=0.000000D+00 E= 6.598967D-02
  1333. MO Center= 2.9D-08, -1.0D-10, -6.6D-02, r^2= 1.4D+01
  1334. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1335. ----- ------------ --------------- ----- ------------ ---------------
  1336. 5 5.389022 1 O s 49 -2.123919 2 H s
  1337. 72 -2.123919 3 H s 4 1.366631 1 O s
  1338. 17 -1.132851 1 O pz 50 -1.022110 2 H s
  1339. 73 -1.022110 3 H s 57 0.685660 2 H px
  1340. 80 -0.685660 3 H px 59 -0.542355 2 H pz
  1341.  
  1342. Vector 9 Occ=0.000000D+00 E= 9.419808D-02
  1343. MO Center= 1.0D-10, 1.7D-10, 3.5D-01, r^2= 7.1D+00
  1344. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1345. ----- ------------ --------------- ----- ------------ ---------------
  1346. 16 1.494050 1 O py 58 -0.309390 2 H py
  1347. 81 -0.309390 3 H py
  1348.  
  1349. Vector 10 Occ=0.000000D+00 E= 9.887753D-02
  1350. MO Center= -3.0D-08, -4.7D-11, 1.6D-01, r^2= 8.2D+00
  1351. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1352. ----- ------------ --------------- ----- ------------ ---------------
  1353. 17 1.460070 1 O pz 49 0.567132 2 H s
  1354. 72 0.567132 3 H s 50 -0.361964 2 H s
  1355. 73 -0.361964 3 H s 59 -0.310776 2 H pz
  1356. 82 -0.310776 3 H pz 57 0.283672 2 H px
  1357. 80 -0.283672 3 H px 5 0.279488 1 O s
  1358.  
  1359. Vector 11 Occ=0.000000D+00 E= 1.008517D-01
  1360. MO Center= 5.3D-09, -1.6D-14, -8.2D-01, r^2= 1.1D+01
  1361. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1362. ----- ------------ --------------- ----- ------------ ---------------
  1363. 50 2.903892 2 H s 73 -2.903892 3 H s
  1364. 49 2.123153 2 H s 72 -2.123153 3 H s
  1365. 15 -1.562342 1 O px 57 -0.924290 2 H px
  1366. 80 -0.924290 3 H px 59 0.910770 2 H pz
  1367. 82 -0.910770 3 H pz 12 -0.546506 1 O px
  1368.  
  1369. Vector 12 Occ=0.000000D+00 E= 1.477820D-01
  1370. MO Center= 1.2D-08, 6.2D-14, 6.4D-01, r^2= 8.7D+00
  1371. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1372. ----- ------------ --------------- ----- ------------ ---------------
  1373. 15 3.206850 1 O px 49 -2.833647 2 H s
  1374. 72 2.833647 3 H s 50 -2.151834 2 H s
  1375. 73 2.151834 3 H s 12 1.389336 1 O px
  1376. 48 -0.940113 2 H s 71 0.940113 3 H s
  1377. 31 0.579342 1 O d 1
  1378.  
  1379. Vector 13 Occ=0.000000D+00 E= 1.680154D-01
  1380. MO Center= 1.4D-08, -9.4D-13, -1.8D-01, r^2= 6.2D+00
  1381. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1382. ----- ------------ --------------- ----- ------------ ---------------
  1383. 5 3.437251 1 O s 49 -1.646560 2 H s
  1384. 72 -1.646561 3 H s 59 -0.987649 2 H pz
  1385. 82 -0.987649 3 H pz 57 -0.612086 2 H px
  1386. 80 0.612086 3 H px 17 0.458450 1 O pz
  1387. 4 0.442183 1 O s 30 -0.424103 1 O d 0
  1388.  
  1389. Vector 14 Occ=0.000000D+00 E= 1.910792D-01
  1390. MO Center= 1.9D-09, 6.9D-15, -5.0D-01, r^2= 5.9D+00
  1391. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1392. ----- ------------ --------------- ----- ------------ ---------------
  1393. 58 1.582323 2 H py 81 -1.582323 3 H py
  1394. 28 -0.471786 1 O d -2 55 0.230512 2 H py
  1395. 78 -0.230512 3 H py 65 -0.185180 2 H d -2
  1396. 88 -0.185180 3 H d -2 66 0.167062 2 H d -1
  1397. 89 -0.167062 3 H d -1
  1398.  
  1399. Vector 15 Occ=0.000000D+00 E= 2.138497D-01
  1400. MO Center= -2.3D-09, -8.1D-10, -2.7D-01, r^2= 6.4D+00
  1401. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1402. ----- ------------ --------------- ----- ------------ ---------------
  1403. 16 1.984100 1 O py 58 -1.722151 2 H py
  1404. 81 -1.722151 3 H py 13 1.488733 1 O py
  1405. 29 -0.395478 1 O d -1 55 -0.271877 2 H py
  1406. 78 -0.271877 3 H py 65 0.246982 2 H d -2
  1407. 88 -0.246982 3 H d -2
  1408.  
  1409. Vector 16 Occ=0.000000D+00 E= 2.157152D-01
  1410. MO Center= -1.8D-08, 7.9D-10, 2.3D-01, r^2= 6.8D+00
  1411. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1412. ----- ------------ --------------- ----- ------------ ---------------
  1413. 5 7.579816 1 O s 49 -3.853388 2 H s
  1414. 72 -3.853387 3 H s 17 -2.513338 1 O pz
  1415. 14 -2.002142 1 O pz 4 1.473602 1 O s
  1416. 48 -1.078257 2 H s 71 -1.078256 3 H s
  1417. 59 0.634004 2 H pz 82 0.634004 3 H pz
  1418.  
  1419. Vector 17 Occ=0.000000D+00 E= 3.080028D-01
  1420. MO Center= -2.2D-07, -3.2D-14, -3.1D-01, r^2= 8.0D+00
  1421. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1422. ----- ------------ --------------- ----- ------------ ---------------
  1423. 57 4.032125 2 H px 80 4.032127 3 H px
  1424. 15 -3.420015 1 O px 49 -3.163629 2 H s
  1425. 72 3.163634 3 H s 59 1.762388 2 H pz
  1426. 82 -1.762386 3 H pz 12 -1.197607 1 O px
  1427. 50 0.834956 2 H s 73 -0.834956 3 H s
  1428.  
  1429. Vector 18 Occ=0.000000D+00 E= 3.127859D-01
  1430. MO Center= 3.1D-07, -6.6D-13, -8.2D-01, r^2= 8.0D+00
  1431. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1432. ----- ------------ --------------- ----- ------------ ---------------
  1433. 5 8.719573 1 O s 49 -4.883405 2 H s
  1434. 72 -4.883401 3 H s 4 4.137977 1 O s
  1435. 57 2.086399 2 H px 80 -2.086395 3 H px
  1436. 59 -1.791239 2 H pz 82 -1.791240 3 H pz
  1437. 50 -0.752206 2 H s 73 -0.752207 3 H s
  1438.  
  1439. Vector 19 Occ=0.000000D+00 E= 3.248154D-01
  1440. MO Center= -9.9D-08, -8.9D-15, -9.1D-01, r^2= 7.4D+00
  1441. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1442. ----- ------------ --------------- ----- ------------ ---------------
  1443. 49 7.812150 2 H s 72 -7.812150 3 H s
  1444. 57 -3.001442 2 H px 80 -3.001442 3 H px
  1445. 59 2.158936 2 H pz 82 -2.158937 3 H pz
  1446. 50 2.016100 2 H s 73 -2.016100 3 H s
  1447. 15 -1.959468 1 O px 12 -1.657962 1 O px
  1448.  
  1449. Vector 20 Occ=0.000000D+00 E= 4.552601D-01
  1450. MO Center= 3.1D-08, -3.2D-14, 2.2D-01, r^2= 6.2D+00
  1451. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1452. ----- ------------ --------------- ----- ------------ ---------------
  1453. 49 9.671971 2 H s 72 -9.671971 3 H s
  1454. 12 -3.627642 1 O px 15 -3.031274 1 O px
  1455. 57 -2.462086 2 H px 80 -2.462086 3 H px
  1456. 31 -1.960554 1 O d 1 48 1.920849 2 H s
  1457. 71 -1.920849 3 H s 50 1.500396 2 H s
  1458.  
  1459. Vector 21 Occ=0.000000D+00 E= 4.950389D-01
  1460. MO Center= -1.6D-08, -1.1D-11, -6.4D-01, r^2= 4.1D+00
  1461. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1462. ----- ------------ --------------- ----- ------------ ---------------
  1463. 5 6.945443 1 O s 49 -4.428278 2 H s
  1464. 72 -4.428278 3 H s 4 1.572622 1 O s
  1465. 32 1.195002 1 O d 2 59 -1.121261 2 H pz
  1466. 82 -1.121261 3 H pz 17 -0.930047 1 O pz
  1467. 30 -0.898956 1 O d 0 14 0.868374 1 O pz
  1468.  
  1469. Vector 22 Occ=0.000000D+00 E= 5.450654D-01
  1470. MO Center= -1.1D-08, -1.4D-11, 2.9D-01, r^2= 4.2D+00
  1471. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1472. ----- ------------ --------------- ----- ------------ ---------------
  1473. 5 3.135590 1 O s 49 -1.988778 2 H s
  1474. 72 -1.988778 3 H s 14 -1.955563 1 O pz
  1475. 17 -1.891164 1 O pz 30 1.609826 1 O d 0
  1476. 59 1.011741 2 H pz 82 1.011741 3 H pz
  1477. 4 0.988117 1 O s 57 0.611012 2 H px
  1478.  
  1479.  
  1480. center of mass
  1481. --------------
  1482. x = 0.00000000 y = 0.00000000 z = 0.10016521
  1483.  
  1484. moments of inertia (a.u.)
  1485. ------------------
  1486. 2.277888159786 0.000000000000 0.000000002297
  1487. 0.000000000000 6.503514452891 0.000000000000
  1488. 0.000000002297 0.000000000000 4.225626293105
  1489.  
  1490. Multipole analysis of the density
  1491. ---------------------------------
  1492.  
  1493. L x y z total alpha beta nuclear
  1494. - - - - ----- ----- ---- -------
  1495. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1496.  
  1497. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1498. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1499. 1 0 0 1 -0.711234 -0.359618 -0.359618 0.008001
  1500.  
  1501. 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192817
  1502. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1503. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1504. 2 0 2 0 -5.847566 -2.923783 -2.923783 0.000000
  1505. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1506. 2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029
  1507.  
  1508.  
  1509.  
  1510. NWChem DFT Gradient Module
  1511. --------------------------
  1512.  
  1513.  
  1514. TDDFT h2o BP86/aug-cc-pVTZ
  1515.  
  1516.  
  1517.  
  1518. charge = 0.00
  1519. wavefunction = closed shell
  1520.  
  1521.  
  1522.  
  1523. DFT ENERGY GRADIENTS
  1524.  
  1525. atom coordinates gradient
  1526. x y z x y z
  1527. 1 O 0.000000 0.000000 0.226412 0.000000 0.000000 0.000060
  1528. 2 H 1.447898 0.000000 -0.901646 0.000025 0.000000 -0.000030
  1529. 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030
  1530.  
  1531. ----------------------------------------
  1532. | Time | 1-e(secs) | 2-e(secs) |
  1533. ----------------------------------------
  1534. | CPU | 0.00 | 2.60 |
  1535. ----------------------------------------
  1536. | WALL | 0.00 | 2.61 |
  1537. ----------------------------------------
  1538.  
  1539. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1540. ---- ---------------- -------- -------- -------- -------- -------- --------
  1541. @ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 28.4
  1542. ok ok
  1543.  
  1544.  
  1545.  
  1546. Z-matrix (autoz)
  1547. --------
  1548.  
  1549. Units are Angstrom for bonds and degrees for angles
  1550.  
  1551. Type Name I J K L M Value Gradient
  1552. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  1553. 1 Stretch 1 2 0.97128 0.00004
  1554. 2 Stretch 1 3 0.97128 0.00004
  1555. 3 Bend 2 1 3 104.15567 -0.00001
  1556.  
  1557.  
  1558. NWChem DFT Module
  1559. -----------------
  1560.  
  1561.  
  1562. TDDFT h2o BP86/aug-cc-pVTZ
  1563.  
  1564.  
  1565. Caching 1-el integrals
  1566.  
  1567. General Information
  1568. -------------------
  1569. SCF calculation type: DFT
  1570. Wavefunction type: closed shell.
  1571. No. of atoms : 3
  1572. No. of electrons : 10
  1573. Alpha electrons : 5
  1574. Beta electrons : 5
  1575. Charge : 0
  1576. Spin multiplicity: 1
  1577. Use of symmetry is: off; symmetry adaption is: off
  1578. Maximum number of iterations: 30
  1579. This is a Direct SCF calculation.
  1580. AO basis - number of functions: 92
  1581. number of shells: 32
  1582. Convergence on energy requested: 1.00D-08
  1583. Convergence on density requested: 1.00D-05
  1584. Convergence on gradient requested: 5.00D-04
  1585.  
  1586. XC Information
  1587. --------------
  1588. Becke 1988 Exchange Functional 1.000
  1589. Perdew 1981 Correlation Functional 1.000 local
  1590. Perdew 1986 Correlation Functional 1.000 non-local
  1591.  
  1592. Grid Information
  1593. ----------------
  1594. Grid used for XC integration: medium
  1595. Radial quadrature: Mura-Knowles
  1596. Angular quadrature: Lebedev.
  1597. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  1598. --- ---------- --------- --------- ---------
  1599. O 0.60 49 10.0 434
  1600. H 0.35 45 12.0 434
  1601. Grid pruning is: on
  1602. Number of quadrature shells: 139
  1603. Spatial weights used: Erf1
  1604.  
  1605. Convergence Information
  1606. -----------------------
  1607. Convergence aids based upon iterative change in
  1608. total energy or number of iterations.
  1609. Levelshifting, if invoked, occurs when the
  1610. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  1611. DIIS, if invoked, will attempt to extrapolate
  1612. using up to (NFOCK): 10 stored Fock matrices.
  1613.  
  1614. Damping( 0%) Levelshifting(0.0) DIIS
  1615. --------------- ------------------- ---------------
  1616. dE on: start N/A start
  1617. dE off: 2 iters N/A 30 iters
  1618.  
  1619.  
  1620. Screening Tolerance Information
  1621. -------------------------------
  1622. Density screening/tol_rho: 1.00D-11
  1623. AO Gaussian exp screening on grid/accAOfunc: 18
  1624. CD Gaussian exp screening on grid/accCDfunc: 20
  1625. XC Gaussian exp screening on grid/accXCfunc: 20
  1626. Schwarz screening/accCoul: 1.00D-09
  1627.  
  1628.  
  1629. Loading old vectors from job with title :
  1630.  
  1631. TDDFT h2o BP86/aug-cc-pVTZ
  1632.  
  1633. Time after variat. SCF: 20.8
  1634. Time prior to 1st pass: 20.8
  1635.  
  1636. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  1637. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  1638. Max. records in memory = 7 Max. recs in file = 7245
  1639.  
  1640.  
  1641. Memory utilization after 1st SCF pass:
  1642. Heap Space remaining (MW): 13.02 13017841
  1643. Stack Space remaining (MW): 13.11 13106626
  1644.  
  1645. convergence iter energy DeltaE RMS-Dens Diis-err time
  1646. ---------------- ----- ----------------- --------- --------- --------- ------
  1647. d= 0,ls=0.0,diis 1 -76.4660987911 -8.55D+01 1.32D-06 1.75D-08 21.3
  1648. d= 0,ls=0.0,diis 2 -76.4660987926 -1.51D-09 3.18D-07 2.73D-09 22.2
  1649.  
  1650.  
  1651. Total DFT energy = -76.466098792590
  1652. One electron energy = -122.762684266314
  1653. Coulomb energy = 46.545862158007
  1654. Exchange-Corr. energy = -9.312132265746
  1655. Nuclear repulsion energy = 9.062855581463
  1656.  
  1657. Numeric. integr. density = 10.000002304603
  1658.  
  1659. Total iterative time = 1.4s
  1660.  
  1661.  
  1662.  
  1663. DFT Final Molecular Orbital Analysis
  1664. ------------------------------------
  1665.  
  1666. Vector 1 Occ=2.000000D+00 E=-1.878175D+01
  1667. MO Center= -1.0D-10, 5.2D-18, 1.2D-01, r^2= 1.5D-02
  1668. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1669. ----- ------------ --------------- ----- ------------ ---------------
  1670. 1 0.974032 1 O s
  1671.  
  1672. Vector 2 Occ=2.000000D+00 E=-9.312504D-01
  1673. MO Center= -2.2D-10, 2.2D-15, -8.4D-02, r^2= 5.0D-01
  1674. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1675. ----- ------------ --------------- ----- ------------ ---------------
  1676. 2 0.482522 1 O s 4 0.280680 1 O s
  1677.  
  1678. Vector 3 Occ=2.000000D+00 E=-4.837516D-01
  1679. MO Center= 9.6D-11, 2.9D-16, -9.6D-02, r^2= 7.8D-01
  1680. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1681. ----- ------------ --------------- ----- ------------ ---------------
  1682. 9 0.325124 1 O px 6 0.301016 1 O px
  1683. 48 0.226262 2 H s 71 -0.226262 3 H s
  1684.  
  1685. Vector 4 Occ=2.000000D+00 E=-3.468786D-01
  1686. MO Center= -8.7D-11, 1.1D-15, 1.8D-01, r^2= 7.5D-01
  1687. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1688. ----- ------------ --------------- ----- ------------ ---------------
  1689. 11 0.359427 1 O pz 4 0.345280 1 O s
  1690. 8 0.320066 1 O pz 14 0.206034 1 O pz
  1691. 2 0.200245 1 O s 48 -0.175440 2 H s
  1692. 71 -0.175440 3 H s
  1693.  
  1694. Vector 5 Occ=2.000000D+00 E=-2.695671D-01
  1695. MO Center= -1.1D-10, -3.3D-15, 7.3D-02, r^2= 7.2D-01
  1696. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1697. ----- ------------ --------------- ----- ------------ ---------------
  1698. 10 0.428223 1 O py 7 0.365055 1 O py
  1699. 13 0.324371 1 O py
  1700.  
  1701. Vector 6 Occ=0.000000D+00 E=-3.236468D-02
  1702. MO Center= 7.0D-10, -3.6D-14, -7.7D-01, r^2= 7.3D+00
  1703. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1704. ----- ------------ --------------- ----- ------------ ---------------
  1705. 5 0.480099 1 O s 50 -0.462773 2 H s
  1706. 73 -0.462773 3 H s 4 0.365725 1 O s
  1707. 49 -0.353307 2 H s 72 -0.353307 3 H s
  1708. 14 -0.191567 1 O pz 2 0.150961 1 O s
  1709.  
  1710. Vector 7 Occ=0.000000D+00 E= 1.513959D-02
  1711. MO Center= -2.8D-09, 5.7D-15, -7.7D-01, r^2= 1.5D+01
  1712. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1713. ----- ------------ --------------- ----- ------------ ---------------
  1714. 50 2.630672 2 H s 73 -2.630672 3 H s
  1715. 49 0.801623 2 H s 72 -0.801623 3 H s
  1716. 15 -0.643579 1 O px 12 -0.340656 1 O px
  1717. 48 0.158251 2 H s 71 -0.158251 3 H s
  1718.  
  1719. Vector 8 Occ=0.000000D+00 E= 6.599518D-02
  1720. MO Center= 1.0D-08, -7.3D-13, -6.6D-02, r^2= 1.4D+01
  1721. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1722. ----- ------------ --------------- ----- ------------ ---------------
  1723. 5 5.389489 1 O s 49 -2.124195 2 H s
  1724. 72 -2.124195 3 H s 4 1.366806 1 O s
  1725. 17 -1.132979 1 O pz 50 -1.022097 2 H s
  1726. 73 -1.022097 3 H s 57 0.685721 2 H px
  1727. 80 -0.685721 3 H px 59 -0.542294 2 H pz
  1728.  
  1729. Vector 9 Occ=0.000000D+00 E= 9.419781D-02
  1730. MO Center= 2.3D-12, 7.5D-13, 3.5D-01, r^2= 7.1D+00
  1731. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1732. ----- ------------ --------------- ----- ------------ ---------------
  1733. 16 1.494151 1 O py 58 -0.309476 2 H py
  1734. 81 -0.309476 3 H py
  1735.  
  1736. Vector 10 Occ=0.000000D+00 E= 9.887826D-02
  1737. MO Center= -1.1D-08, 6.6D-13, 1.6D-01, r^2= 8.2D+00
  1738. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1739. ----- ------------ --------------- ----- ------------ ---------------
  1740. 17 1.460017 1 O pz 49 0.566798 2 H s
  1741. 72 0.566798 3 H s 50 -0.362042 2 H s
  1742. 73 -0.362042 3 H s 59 -0.310915 2 H pz
  1743. 82 -0.310915 3 H pz 57 0.283761 2 H px
  1744. 80 -0.283761 3 H px 5 0.280149 1 O s
  1745.  
  1746. Vector 11 Occ=0.000000D+00 E= 1.008637D-01
  1747. MO Center= 2.2D-09, -4.6D-16, -8.2D-01, r^2= 1.1D+01
  1748. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1749. ----- ------------ --------------- ----- ------------ ---------------
  1750. 50 2.904173 2 H s 73 -2.904173 3 H s
  1751. 49 2.123801 2 H s 72 -2.123801 3 H s
  1752. 15 -1.562911 1 O px 57 -0.924350 2 H px
  1753. 80 -0.924350 3 H px 59 0.910874 2 H pz
  1754. 82 -0.910874 3 H pz 12 -0.546783 1 O px
  1755.  
  1756. Vector 12 Occ=0.000000D+00 E= 1.477860D-01
  1757. MO Center= 5.1D-09, 1.7D-14, 6.4D-01, r^2= 8.7D+00
  1758. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1759. ----- ------------ --------------- ----- ------------ ---------------
  1760. 15 3.206731 1 O px 49 -2.833380 2 H s
  1761. 72 2.833380 3 H s 50 -2.151478 2 H s
  1762. 73 2.151478 3 H s 12 1.389496 1 O px
  1763. 48 -0.940257 2 H s 71 0.940257 3 H s
  1764. 31 0.579424 1 O d 1
  1765.  
  1766. Vector 13 Occ=0.000000D+00 E= 1.680165D-01
  1767. MO Center= 4.8D-09, -3.5D-14, -1.8D-01, r^2= 6.2D+00
  1768. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1769. ----- ------------ --------------- ----- ------------ ---------------
  1770. 5 3.438152 1 O s 49 -1.647014 2 H s
  1771. 72 -1.647014 3 H s 59 -0.987626 2 H pz
  1772. 82 -0.987626 3 H pz 57 -0.612032 2 H px
  1773. 80 0.612032 3 H px 17 0.458287 1 O pz
  1774. 4 0.442469 1 O s 30 -0.424069 1 O d 0
  1775.  
  1776. Vector 14 Occ=0.000000D+00 E= 1.910792D-01
  1777. MO Center= 6.3D-10, 4.2D-15, -5.0D-01, r^2= 5.9D+00
  1778. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1779. ----- ------------ --------------- ----- ------------ ---------------
  1780. 58 1.582360 2 H py 81 -1.582360 3 H py
  1781. 28 -0.471843 1 O d -2 55 0.230555 2 H py
  1782. 78 -0.230555 3 H py 65 -0.185192 2 H d -2
  1783. 88 -0.185192 3 H d -2 66 0.167067 2 H d -1
  1784. 89 -0.167067 3 H d -1
  1785.  
  1786. Vector 15 Occ=0.000000D+00 E= 2.138588D-01
  1787. MO Center= -7.5D-10, -2.8D-12, -2.7D-01, r^2= 6.4D+00
  1788. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1789. ----- ------------ --------------- ----- ------------ ---------------
  1790. 16 1.984206 1 O py 58 -1.722279 2 H py
  1791. 81 -1.722279 3 H py 13 1.488941 1 O py
  1792. 29 -0.395484 1 O d -1 55 -0.271924 2 H py
  1793. 78 -0.271924 3 H py 65 0.247016 2 H d -2
  1794. 88 -0.247016 3 H d -2
  1795.  
  1796. Vector 16 Occ=0.000000D+00 E= 2.157235D-01
  1797. MO Center= -6.7D-09, 2.5D-12, 2.3D-01, r^2= 6.8D+00
  1798. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1799. ----- ------------ --------------- ----- ------------ ---------------
  1800. 5 7.579372 1 O s 49 -3.853227 2 H s
  1801. 72 -3.853227 3 H s 17 -2.513391 1 O pz
  1802. 14 -2.002301 1 O pz 4 1.473712 1 O s
  1803. 48 -1.078325 2 H s 71 -1.078325 3 H s
  1804. 59 0.634325 2 H pz 82 0.634326 3 H pz
  1805.  
  1806. Vector 17 Occ=0.000000D+00 E= 3.080045D-01
  1807. MO Center= -7.9D-08, 4.2D-15, -3.1D-01, r^2= 8.0D+00
  1808. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1809. ----- ------------ --------------- ----- ------------ ---------------
  1810. 57 4.031830 2 H px 80 4.031831 3 H px
  1811. 15 -3.420498 1 O px 49 -3.162555 2 H s
  1812. 72 3.162556 3 H s 59 1.762655 2 H pz
  1813. 82 -1.762654 3 H pz 12 -1.197847 1 O px
  1814. 50 0.835350 2 H s 73 -0.835350 3 H s
  1815.  
  1816. Vector 18 Occ=0.000000D+00 E= 3.127968D-01
  1817. MO Center= 1.1D-07, 2.5D-15, -8.2D-01, r^2= 8.0D+00
  1818. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1819. ----- ------------ --------------- ----- ------------ ---------------
  1820. 5 8.720222 1 O s 49 -4.883872 2 H s
  1821. 72 -4.883871 3 H s 4 4.138308 1 O s
  1822. 57 2.086532 2 H px 80 -2.086531 3 H px
  1823. 59 -1.791161 2 H pz 82 -1.791161 3 H pz
  1824. 50 -0.752216 2 H s 73 -0.752217 3 H s
  1825.  
  1826. Vector 19 Occ=0.000000D+00 E= 3.248310D-01
  1827. MO Center= -3.6D-08, -1.8D-15, -9.1D-01, r^2= 7.4D+00
  1828. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1829. ----- ------------ --------------- ----- ------------ ---------------
  1830. 49 7.813608 2 H s 72 -7.813608 3 H s
  1831. 57 -3.002205 2 H px 80 -3.002205 3 H px
  1832. 59 2.158704 2 H pz 82 -2.158704 3 H pz
  1833. 50 2.016088 2 H s 73 -2.016088 3 H s
  1834. 15 -1.959345 1 O px 12 -1.657984 1 O px
  1835.  
  1836. Vector 20 Occ=0.000000D+00 E= 4.552613D-01
  1837. MO Center= 1.1D-08, 5.2D-15, 2.2D-01, r^2= 6.2D+00
  1838. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1839. ----- ------------ --------------- ----- ------------ ---------------
  1840. 49 9.671425 2 H s 72 -9.671425 3 H s
  1841. 12 -3.628209 1 O px 15 -3.031297 1 O px
  1842. 57 -2.461718 2 H px 80 -2.461718 3 H px
  1843. 31 -1.960879 1 O d 1 48 1.921414 2 H s
  1844. 71 -1.921414 3 H s 50 1.500308 2 H s
  1845.  
  1846. Vector 21 Occ=0.000000D+00 E= 4.950364D-01
  1847. MO Center= -5.6D-09, -7.2D-14, -6.4D-01, r^2= 4.1D+00
  1848. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1849. ----- ------------ --------------- ----- ------------ ---------------
  1850. 5 6.946074 1 O s 49 -4.428599 2 H s
  1851. 72 -4.428599 3 H s 4 1.573213 1 O s
  1852. 32 1.195059 1 O d 2 59 -1.121207 2 H pz
  1853. 82 -1.121207 3 H pz 17 -0.930028 1 O pz
  1854. 30 -0.898837 1 O d 0 14 0.868119 1 O pz
  1855.  
  1856. Vector 22 Occ=0.000000D+00 E= 5.450725D-01
  1857. MO Center= -4.2D-09, 4.0D-14, 2.9D-01, r^2= 4.2D+00
  1858. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1859. ----- ------------ --------------- ----- ------------ ---------------
  1860. 5 3.134191 1 O s 49 -1.987888 2 H s
  1861. 72 -1.987889 3 H s 14 -1.955349 1 O pz
  1862. 17 -1.890991 1 O pz 30 1.609738 1 O d 0
  1863. 59 1.011979 2 H pz 82 1.011979 3 H pz
  1864. 4 0.987542 1 O s 57 0.610797 2 H px
  1865.  
  1866.  
  1867. center of mass
  1868. --------------
  1869. x = 0.00000000 y = 0.00000000 z = 0.10009567
  1870.  
  1871. moments of inertia (a.u.)
  1872. ------------------
  1873. 2.277381949965 0.000000000000 0.000000000830
  1874. 0.000000000000 6.502988861392 0.000000000000
  1875. 0.000000000830 0.000000000000 4.225606911426
  1876.  
  1877. Multipole analysis of the density
  1878. ---------------------------------
  1879.  
  1880. L x y z total alpha beta nuclear
  1881. - - - - ----- ----- ---- -------
  1882. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  1883.  
  1884. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  1885. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  1886. 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416
  1887.  
  1888. 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798
  1889. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  1890. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  1891. 2 0 2 0 -5.847559 -2.923779 -2.923779 0.000000
  1892. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  1893. 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576
  1894.  
  1895. Line search:
  1896. step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept
  1897. new step= 1.00 predicted energy= -76.466099
  1898.  
  1899. --------
  1900. Step 2
  1901. --------
  1902.  
  1903.  
  1904. Geometry "geometry" -> "geometry"
  1905. ---------------------------------
  1906.  
  1907. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1908.  
  1909. No. Tag Charge X Y Z
  1910. ---- ---------------- ---------- -------------- -------------- --------------
  1911. 1 O 8.0000 0.00000000 0.00000000 0.11976769
  1912. 2 H 1.0000 0.76619295 0.00000000 -0.47710849
  1913. 3 H 1.0000 -0.76619295 0.00000000 -0.47710849
  1914.  
  1915. Atomic Mass
  1916. -----------
  1917.  
  1918. O 15.994910
  1919. H 1.007825
  1920.  
  1921.  
  1922. Effective nuclear repulsion energy (a.u.) 9.0628555815
  1923.  
  1924. Nuclear Dipole moment (a.u.)
  1925. ----------------------------
  1926. X Y Z
  1927. ---------------- ---------------- ----------------
  1928. -0.0000000014 0.0000000000 0.0074162831
  1929.  
  1930.  
  1931. NWChem DFT Module
  1932. -----------------
  1933.  
  1934.  
  1935. TDDFT h2o BP86/aug-cc-pVTZ
  1936.  
  1937.  
  1938.  
  1939. The DFT is already converged
  1940.  
  1941. Total DFT energy = -76.466098792590
  1942.  
  1943.  
  1944.  
  1945. NWChem DFT Gradient Module
  1946. --------------------------
  1947.  
  1948.  
  1949. TDDFT h2o BP86/aug-cc-pVTZ
  1950.  
  1951.  
  1952.  
  1953. charge = 0.00
  1954. wavefunction = closed shell
  1955.  
  1956.  
  1957.  
  1958. DFT ENERGY GRADIENTS
  1959.  
  1960. atom coordinates gradient
  1961. x y z x y z
  1962. 1 O 0.000000 0.000000 0.226328 0.000000 0.000000 0.000006
  1963. 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003
  1964. 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003
  1965.  
  1966. ----------------------------------------
  1967. | Time | 1-e(secs) | 2-e(secs) |
  1968. ----------------------------------------
  1969. | CPU | 0.00 | 2.96 |
  1970. ----------------------------------------
  1971. | WALL | 0.00 | 2.98 |
  1972. ----------------------------------------
  1973.  
  1974. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1975. ---- ---------------- -------- -------- -------- -------- -------- --------
  1976. @ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 34.2
  1977. ok ok ok ok
  1978.  
  1979.  
  1980.  
  1981. Z-matrix (autoz)
  1982. --------
  1983.  
  1984. Units are Angstrom for bonds and degrees for angles
  1985.  
  1986. Type Name I J K L M Value Gradient
  1987. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  1988. 1 Stretch 1 2 0.97124 0.00000
  1989. 2 Stretch 1 3 0.97124 0.00000
  1990. 3 Bend 2 1 3 104.16171 0.00000
  1991.  
  1992.  
  1993. ----------------------
  1994. Optimization converged
  1995. ----------------------
  1996.  
  1997.  
  1998. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1999. ---- ---------------- -------- -------- -------- -------- -------- --------
  2000. @ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 34.2
  2001. ok ok ok ok
  2002.  
  2003.  
  2004.  
  2005. Z-matrix (autoz)
  2006. --------
  2007.  
  2008. Units are Angstrom for bonds and degrees for angles
  2009.  
  2010. Type Name I J K L M Value Gradient
  2011. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  2012. 1 Stretch 1 2 0.97124 0.00000
  2013. 2 Stretch 1 3 0.97124 0.00000
  2014. 3 Bend 2 1 3 104.16171 0.00000
  2015.  
  2016.  
  2017.  
  2018. Geometry "geometry" -> "geometry"
  2019. ---------------------------------
  2020.  
  2021. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  2022.  
  2023. No. Tag Charge X Y Z
  2024. ---- ---------------- ---------- -------------- -------------- --------------
  2025. 1 O 8.0000 0.00000000 0.00000000 0.11976769
  2026. 2 H 1.0000 0.76619295 0.00000000 -0.47710849
  2027. 3 H 1.0000 -0.76619295 0.00000000 -0.47710849
  2028.  
  2029. Atomic Mass
  2030. -----------
  2031.  
  2032. O 15.994910
  2033. H 1.007825
  2034.  
  2035.  
  2036. Effective nuclear repulsion energy (a.u.) 9.0628555815
  2037.  
  2038. Nuclear Dipole moment (a.u.)
  2039. ----------------------------
  2040. X Y Z
  2041. ---------------- ---------------- ----------------
  2042. -0.0000000014 0.0000000000 0.0074162831
  2043.  
  2044.  
  2045. Final and change from initial internal coordinates
  2046. --------------------------------------------------
  2047.  
  2048.  
  2049.  
  2050. Z-matrix (autoz)
  2051. --------
  2052.  
  2053. Units are Angstrom for bonds and degrees for angles
  2054.  
  2055. Type Name I J K L M Value Change
  2056. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  2057. 1 Stretch 1 2 0.97124 0.00592
  2058. 2 Stretch 1 3 0.97124 0.00592
  2059. 3 Bend 2 1 3 104.16171 0.42157
  2060.  
  2061. ==============================================================================
  2062. internuclear distances
  2063. ------------------------------------------------------------------------------
  2064. center one | center two | atomic units | angstroms
  2065. ------------------------------------------------------------------------------
  2066. 2 H | 1 O | 1.83538 | 0.97124
  2067. 3 H | 1 O | 1.83538 | 0.97124
  2068. ------------------------------------------------------------------------------
  2069. number of included internuclear distances: 2
  2070. ==============================================================================
  2071.  
  2072.  
  2073.  
  2074. ==============================================================================
  2075. internuclear angles
  2076. ------------------------------------------------------------------------------
  2077. center 1 | center 2 | center 3 | degrees
  2078. ------------------------------------------------------------------------------
  2079. 2 H | 1 O | 3 H | 104.16
  2080. ------------------------------------------------------------------------------
  2081. number of included internuclear angles: 1
  2082. ==============================================================================
  2083.  
  2084.  
  2085.  
  2086.  
  2087. Task times cpu: 25.8s wall: 33.0s
  2088.  
  2089.  
  2090. NWChem Input Module
  2091. -------------------
  2092.  
  2093.  
  2094.  
  2095. Raman Analysis
  2096. --------------
  2097.  
  2098.  
  2099.  
  2100. NWChem Nuclear Hessian and Frequency Analysis
  2101. ---------------------------------------------
  2102.  
  2103.  
  2104.  
  2105. NWChem Analytic Hessian
  2106. -----------------------
  2107.  
  2108.  
  2109. NWChem DFT Module
  2110. -----------------
  2111.  
  2112.  
  2113. TDDFT h2o BP86/aug-cc-pVTZ
  2114.  
  2115.  
  2116. Caching 1-el integrals
  2117.  
  2118. General Information
  2119. -------------------
  2120. SCF calculation type: DFT
  2121. Wavefunction type: closed shell.
  2122. No. of atoms : 3
  2123. No. of electrons : 10
  2124. Alpha electrons : 5
  2125. Beta electrons : 5
  2126. Charge : 0
  2127. Spin multiplicity: 1
  2128. Use of symmetry is: off; symmetry adaption is: off
  2129. Maximum number of iterations: 30
  2130. This is a Direct SCF calculation.
  2131. AO basis - number of functions: 92
  2132. number of shells: 32
  2133. Convergence on energy requested: 1.00D-08
  2134. Convergence on density requested: 1.00D-05
  2135. Convergence on gradient requested: 1.00D-08
  2136.  
  2137. XC Information
  2138. --------------
  2139. Becke 1988 Exchange Functional 1.000
  2140. Perdew 1981 Correlation Functional 1.000 local
  2141. Perdew 1986 Correlation Functional 1.000 non-local
  2142.  
  2143. Grid Information
  2144. ----------------
  2145. Grid used for XC integration: fine
  2146. Radial quadrature: Mura-Knowles
  2147. Angular quadrature: Lebedev.
  2148. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2149. --- ---------- --------- --------- ---------
  2150. O 0.60 70 10.0 590
  2151. H 0.35 60 13.0 590
  2152. Grid pruning is: on
  2153. Number of quadrature shells: 190
  2154. Spatial weights used: Erf1
  2155.  
  2156. Convergence Information
  2157. -----------------------
  2158. Convergence aids based upon iterative change in
  2159. total energy or number of iterations.
  2160. Levelshifting, if invoked, occurs when the
  2161. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2162. DIIS, if invoked, will attempt to extrapolate
  2163. using up to (NFOCK): 10 stored Fock matrices.
  2164.  
  2165. Damping( 0%) Levelshifting(0.0) DIIS
  2166. --------------- ------------------- ---------------
  2167. dE on: start N/A start
  2168. dE off: 2 iters N/A 30 iters
  2169.  
  2170.  
  2171. Screening Tolerance Information
  2172. -------------------------------
  2173. Density screening/tol_rho: 1.00D-11
  2174. AO Gaussian exp screening on grid/accAOfunc: 18
  2175. CD Gaussian exp screening on grid/accCDfunc: 20
  2176. XC Gaussian exp screening on grid/accXCfunc: 20
  2177. Schwarz screening/accCoul: 1.00D-09
  2178.  
  2179.  
  2180. Loading old vectors from job with title :
  2181.  
  2182. TDDFT h2o BP86/aug-cc-pVTZ
  2183.  
  2184. Time after variat. SCF: 25.8
  2185. Time prior to 1st pass: 25.8
  2186.  
  2187. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  2188. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  2189. Max. records in memory = 12 Max. recs in file = 7245
  2190.  
  2191.  
  2192. Memory utilization after 1st SCF pass:
  2193. Heap Space remaining (MW): 12.96 12956396
  2194. Stack Space remaining (MW): 13.11 13106626
  2195.  
  2196. convergence iter energy DeltaE RMS-Dens Diis-err time
  2197. ---------------- ----- ----------------- --------- --------- --------- ------
  2198. d= 0,ls=0.0,diis 1 -76.4660924934 -8.55D+01 5.93D-07 3.41D-09 26.6
  2199. d= 0,ls=0.0,diis 2 -76.4660924926 8.27D-10 3.47D-07 1.33D-08 27.7
  2200. d= 0,ls=0.0,diis 3 -76.4660924937 -1.10D-09 1.59D-08 1.21D-11 29.0
  2201.  
  2202.  
  2203. Total DFT energy = -76.466092493711
  2204. One electron energy = -122.762568931589
  2205. Coulomb energy = 46.545731009595
  2206. Exchange-Corr. energy = -9.312110153179
  2207. Nuclear repulsion energy = 9.062855581463
  2208.  
  2209. Numeric. integr. density = 10.000000000532
  2210.  
  2211. Total iterative time = 3.1s
  2212.  
  2213.  
  2214.  
  2215. DFT Final Molecular Orbital Analysis
  2216. ------------------------------------
  2217.  
  2218. Vector 1 Occ=2.000000D+00 E=-1.878177D+01
  2219. MO Center= -1.0D-10, 2.2D-13, 1.2D-01, r^2= 1.5D-02
  2220. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2221. ----- ------------ --------------- ----- ------------ ---------------
  2222. 1 0.974032 1 O s
  2223.  
  2224. Vector 2 Occ=2.000000D+00 E=-9.312562D-01
  2225. MO Center= -4.9D-11, 5.6D-11, -8.4D-02, r^2= 5.0D-01
  2226. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2227. ----- ------------ --------------- ----- ------------ ---------------
  2228. 2 0.482524 1 O s 4 0.280683 1 O s
  2229.  
  2230. Vector 3 Occ=2.000000D+00 E=-4.837557D-01
  2231. MO Center= -3.2D-11, -2.5D-11, -9.6D-02, r^2= 7.8D-01
  2232. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2233. ----- ------------ --------------- ----- ------------ ---------------
  2234. 9 0.325127 1 O px 6 0.301018 1 O px
  2235. 48 0.226259 2 H s 71 -0.226259 3 H s
  2236.  
  2237. Vector 4 Occ=2.000000D+00 E=-3.468834D-01
  2238. MO Center= -2.8D-10, -3.7D-10, 1.8D-01, r^2= 7.5D-01
  2239. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2240. ----- ------------ --------------- ----- ------------ ---------------
  2241. 11 0.359429 1 O pz 4 0.345274 1 O s
  2242. 8 0.320068 1 O pz 14 0.206033 1 O pz
  2243. 2 0.200244 1 O s 48 -0.175438 2 H s
  2244. 71 -0.175438 3 H s
  2245.  
  2246. Vector 5 Occ=2.000000D+00 E=-2.695736D-01
  2247. MO Center= -2.0D-10, -8.1D-11, 7.3D-02, r^2= 7.2D-01
  2248. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2249. ----- ------------ --------------- ----- ------------ ---------------
  2250. 10 0.428225 1 O py 7 0.365057 1 O py
  2251. 13 0.324368 1 O py
  2252.  
  2253. Vector 6 Occ=0.000000D+00 E=-3.237113D-02
  2254. MO Center= 4.7D-09, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  2255. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2256. ----- ------------ --------------- ----- ------------ ---------------
  2257. 5 0.481394 1 O s 50 -0.462949 2 H s
  2258. 73 -0.462949 3 H s 4 0.366227 1 O s
  2259. 49 -0.353909 2 H s 72 -0.353909 3 H s
  2260. 14 -0.191736 1 O pz 2 0.150945 1 O s
  2261.  
  2262. Vector 7 Occ=0.000000D+00 E= 1.509566D-02
  2263. MO Center= -7.0D-09, 2.4D-10, -7.7D-01, r^2= 1.5D+01
  2264. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2265. ----- ------------ --------------- ----- ------------ ---------------
  2266. 50 2.633144 2 H s 73 -2.633144 3 H s
  2267. 49 0.805015 2 H s 72 -0.805015 3 H s
  2268. 15 -0.645808 1 O px 12 -0.342008 1 O px
  2269. 48 0.158955 2 H s 71 -0.158955 3 H s
  2270.  
  2271. Vector 8 Occ=0.000000D+00 E= 6.596699D-02
  2272. MO Center= 1.3D-08, 2.7D-09, -6.7D-02, r^2= 1.4D+01
  2273. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2274. ----- ------------ --------------- ----- ------------ ---------------
  2275. 5 5.391413 1 O s 49 -2.125060 2 H s
  2276. 72 -2.125060 3 H s 4 1.367710 1 O s
  2277. 17 -1.132810 1 O pz 50 -1.022267 2 H s
  2278. 73 -1.022267 3 H s 57 0.686017 2 H px
  2279. 80 -0.686017 3 H px 59 -0.542587 2 H pz
  2280.  
  2281. Vector 9 Occ=0.000000D+00 E= 9.419700D-02
  2282. MO Center= 1.8D-09, -5.7D-09, 3.5D-01, r^2= 7.1D+00
  2283. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2284. ----- ------------ --------------- ----- ------------ ---------------
  2285. 16 1.494142 1 O py 58 -0.309468 2 H py
  2286. 81 -0.309468 3 H py
  2287.  
  2288. Vector 10 Occ=0.000000D+00 E= 9.887440D-02
  2289. MO Center= 2.8D-08, 7.3D-09, 1.6D-01, r^2= 8.2D+00
  2290. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2291. ----- ------------ --------------- ----- ------------ ---------------
  2292. 17 1.460227 1 O pz 49 0.566970 2 H s
  2293. 72 0.566970 3 H s 50 -0.361787 2 H s
  2294. 73 -0.361787 3 H s 59 -0.310837 2 H pz
  2295. 82 -0.310837 3 H pz 57 0.283645 2 H px
  2296. 80 -0.283645 3 H px 5 0.279397 1 O s
  2297.  
  2298. Vector 11 Occ=0.000000D+00 E= 1.008120D-01
  2299. MO Center= -3.1D-08, 1.9D-10, -8.2D-01, r^2= 1.1D+01
  2300. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2301. ----- ------------ --------------- ----- ------------ ---------------
  2302. 50 2.904870 2 H s 73 -2.904870 3 H s
  2303. 49 2.127572 2 H s 72 -2.127572 3 H s
  2304. 15 -1.565803 1 O px 57 -0.924719 2 H px
  2305. 80 -0.924719 3 H px 59 0.911515 2 H pz
  2306. 82 -0.911515 3 H pz 12 -0.548585 1 O px
  2307.  
  2308. Vector 12 Occ=0.000000D+00 E= 1.477602D-01
  2309. MO Center= -1.1D-09, 1.7D-09, 6.4D-01, r^2= 8.7D+00
  2310. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2311. ----- ------------ --------------- ----- ------------ ---------------
  2312. 15 3.206137 1 O px 49 -2.833342 2 H s
  2313. 72 2.833342 3 H s 50 -2.149102 2 H s
  2314. 73 2.149102 3 H s 12 1.389795 1 O px
  2315. 48 -0.940442 2 H s 71 0.940442 3 H s
  2316. 31 0.579437 1 O d 1
  2317.  
  2318. Vector 13 Occ=0.000000D+00 E= 1.680148D-01
  2319. MO Center= 7.6D-09, -1.6D-09, -1.8D-01, r^2= 6.2D+00
  2320. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2321. ----- ------------ --------------- ----- ------------ ---------------
  2322. 5 3.438628 1 O s 49 -1.647344 2 H s
  2323. 72 -1.647344 3 H s 59 -0.987614 2 H pz
  2324. 82 -0.987614 3 H pz 57 -0.611981 2 H px
  2325. 80 0.611981 3 H px 17 0.458137 1 O pz
  2326. 4 0.442679 1 O s 30 -0.424050 1 O d 0
  2327.  
  2328. Vector 14 Occ=0.000000D+00 E= 1.910788D-01
  2329. MO Center= 1.1D-10, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  2330. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2331. ----- ------------ --------------- ----- ------------ ---------------
  2332. 58 1.582359 2 H py 81 -1.582359 3 H py
  2333. 28 -0.471841 1 O d -2 55 0.230555 2 H py
  2334. 78 -0.230555 3 H py 65 -0.185192 2 H d -2
  2335. 88 -0.185192 3 H d -2 66 0.167066 2 H d -1
  2336. 89 -0.167066 3 H d -1
  2337.  
  2338. Vector 15 Occ=0.000000D+00 E= 2.138581D-01
  2339. MO Center= -2.1D-09, -5.7D-09, -2.7D-01, r^2= 6.4D+00
  2340. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2341. ----- ------------ --------------- ----- ------------ ---------------
  2342. 16 1.984210 1 O py 58 -1.722278 2 H py
  2343. 81 -1.722278 3 H py 13 1.488935 1 O py
  2344. 29 -0.395482 1 O d -1 55 -0.271923 2 H py
  2345. 78 -0.271923 3 H py 65 0.247015 2 H d -2
  2346. 88 -0.247015 3 H d -2
  2347.  
  2348. Vector 16 Occ=0.000000D+00 E= 2.157182D-01
  2349. MO Center= -9.4D-09, 1.0D-09, 2.3D-01, r^2= 6.8D+00
  2350. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2351. ----- ------------ --------------- ----- ------------ ---------------
  2352. 5 7.579737 1 O s 49 -3.853565 2 H s
  2353. 72 -3.853565 3 H s 17 -2.513453 1 O pz
  2354. 14 -2.002379 1 O pz 4 1.474124 1 O s
  2355. 48 -1.078351 2 H s 71 -1.078351 3 H s
  2356. 59 0.634250 2 H pz 82 0.634250 3 H pz
  2357.  
  2358. Vector 17 Occ=0.000000D+00 E= 3.080008D-01
  2359. MO Center= -8.0D-08, -6.9D-11, -3.1D-01, r^2= 8.0D+00
  2360. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2361. ----- ------------ --------------- ----- ------------ ---------------
  2362. 57 4.030204 2 H px 80 4.030205 3 H px
  2363. 15 -3.421382 1 O px 49 -3.158274 2 H s
  2364. 72 3.158276 3 H s 59 1.763771 2 H pz
  2365. 82 -1.763771 3 H pz 12 -1.198876 1 O px
  2366. 50 0.836072 2 H s 73 -0.836072 3 H s
  2367.  
  2368. Vector 18 Occ=0.000000D+00 E= 3.127818D-01
  2369. MO Center= 1.3D-07, 2.9D-10, -8.2D-01, r^2= 8.0D+00
  2370. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2371. ----- ------------ --------------- ----- ------------ ---------------
  2372. 5 8.719547 1 O s 49 -4.883678 2 H s
  2373. 72 -4.883677 3 H s 4 4.138463 1 O s
  2374. 57 2.086512 2 H px 80 -2.086510 3 H px
  2375. 59 -1.791194 2 H pz 82 -1.791194 3 H pz
  2376. 50 -0.752091 2 H s 73 -0.752091 3 H s
  2377.  
  2378. Vector 19 Occ=0.000000D+00 E= 3.248071D-01
  2379. MO Center= -5.4D-08, 5.8D-10, -9.0D-01, r^2= 7.4D+00
  2380. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2381. ----- ------------ --------------- ----- ------------ ---------------
  2382. 49 7.816029 2 H s 72 -7.816029 3 H s
  2383. 57 -3.004510 2 H px 80 -3.004510 3 H px
  2384. 59 2.157839 2 H pz 82 -2.157839 3 H pz
  2385. 50 2.014907 2 H s 73 -2.014907 3 H s
  2386. 15 -1.957354 1 O px 12 -1.657851 1 O px
  2387.  
  2388. Vector 20 Occ=0.000000D+00 E= 4.552484D-01
  2389. MO Center= 1.3D-08, 7.3D-10, 2.2D-01, r^2= 6.2D+00
  2390. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2391. ----- ------------ --------------- ----- ------------ ---------------
  2392. 49 9.670633 2 H s 72 -9.670633 3 H s
  2393. 12 -3.628126 1 O px 15 -3.030710 1 O px
  2394. 57 -2.461533 2 H px 80 -2.461533 3 H px
  2395. 31 -1.960931 1 O d 1 48 1.921420 2 H s
  2396. 71 -1.921420 3 H s 50 1.499638 2 H s
  2397.  
  2398. Vector 21 Occ=0.000000D+00 E= 4.950339D-01
  2399. MO Center= -5.9D-09, 3.8D-11, -6.4D-01, r^2= 4.1D+00
  2400. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2401. ----- ------------ --------------- ----- ------------ ---------------
  2402. 5 6.945897 1 O s 49 -4.428543 2 H s
  2403. 72 -4.428543 3 H s 4 1.573254 1 O s
  2404. 32 1.195068 1 O d 2 59 -1.121165 2 H pz
  2405. 82 -1.121165 3 H pz 17 -0.930025 1 O pz
  2406. 30 -0.898818 1 O d 0 14 0.868065 1 O pz
  2407.  
  2408. Vector 22 Occ=0.000000D+00 E= 5.450711D-01
  2409. MO Center= -2.1D-09, 6.5D-10, 2.9D-01, r^2= 4.2D+00
  2410. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2411. ----- ------------ --------------- ----- ------------ ---------------
  2412. 5 3.134059 1 O s 49 -1.987817 2 H s
  2413. 72 -1.987817 3 H s 14 -1.955360 1 O pz
  2414. 17 -1.890979 1 O pz 30 1.609753 1 O d 0
  2415. 59 1.012002 2 H pz 82 1.012002 3 H pz
  2416. 4 0.987503 1 O s 57 0.610790 2 H px
  2417.  
  2418.  
  2419. center of mass
  2420. --------------
  2421. x = 0.00000000 y = 0.00000000 z = 0.10009567
  2422.  
  2423. moments of inertia (a.u.)
  2424. ------------------
  2425. 2.277381949965 0.000000000000 0.000000000830
  2426. 0.000000000000 6.502988861392 0.000000000000
  2427. 0.000000000830 0.000000000000 4.225606911426
  2428.  
  2429. Multipole analysis of the density
  2430. ---------------------------------
  2431.  
  2432. L x y z total alpha beta nuclear
  2433. - - - - ----- ----- ---- -------
  2434. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  2435.  
  2436. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  2437. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  2438. 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416
  2439.  
  2440. 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798
  2441. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  2442. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  2443. 2 0 2 0 -5.847499 -2.923750 -2.923750 0.000000
  2444. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  2445. 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576
  2446.  
  2447.  
  2448. HESSIAN: the one electron contributions are done in 0.1s
  2449.  
  2450.  
  2451. HESSIAN: 2-el 1st deriv. term done in 3.9s
  2452.  
  2453.  
  2454. HESSIAN: 2-el 2nd deriv. term done in 15.5s
  2455.  
  2456. stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.hess
  2457. stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.fd_ddipole
  2458.  
  2459. HESSIAN: the two electron contributions are done in 31.0s
  2460.  
  2461. NWChem CPHF Module
  2462. ------------------
  2463.  
  2464.  
  2465. scftype = RHF
  2466. nclosed = 5
  2467. nopen = 0
  2468. variables = 435
  2469. # of vectors = 9
  2470. tolerance = 0.10D-03
  2471. level shift = 0.00D+00
  2472. max iterations = 50
  2473. max subspace = 90
  2474.  
  2475. SCF residual: 1.424635967525494E-006
  2476.  
  2477.  
  2478. Iterative solution of linear equations
  2479. No. of variables 435
  2480. No. of equations 9
  2481. Maximum subspace 90
  2482. Iterations 50
  2483. Convergence 1.0D-04
  2484. Start time 79.4
  2485.  
  2486.  
  2487. iter nsub residual time
  2488. ---- ------ -------- ---------
  2489. 1 9 1.46D-01 86.6
  2490. 2 18 7.06D-02 94.4
  2491. 3 27 1.62D-03 102.4
  2492. 4 36 7.05D-05 110.3
  2493. HESSIAN: the CPHF contributions are done
  2494. stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.hess
  2495. stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.fd_ddipole
  2496. -----------------------
  2497. Performance information
  2498. -----------------------
  2499.  
  2500. Timer overhead = 3.00D-07 seconds/call
  2501.  
  2502. Nr. of calls CPU time (s) Wall time (s) GFlops
  2503. --------------- ------------------- ------------------------------ -------------------
  2504. Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
  2505. hess: tot 1 1 1 53. 57. 59. 76. 76. 76. 76. 0.0 0.0 0.0
  2506. hess: int 1 1 1 5.70E-2 6.67E-2 7.30E-2 7.88E-2 7.88E-2 7.89E-2 7.89E-2 0.0 0.0 0.0
  2507. hess: nuc 1 1 1 0.0 0.0 0.0 9.54E-7 1.73E-6 2.15E-6 2.15E-6 0.0 0.0 0.0
  2508. hess: int 1 1 1 19. 24. 27. 31. 31. 31. 31. 0.0 0.0 0.0
  2509. hess: cph 1 1 1 29. 30. 31. 41. 41. 41. 41. 0.0 0.0 0.0
  2510.  
  2511. The average no. of pstat calls per process was 5.00D+00
  2512. with a timing overhead of 1.50D-06s
  2513.  
  2514. HESSIAN: the Hessian is done
  2515.  
  2516.  
  2517. Vibrational analysis via the FX method
  2518.  
  2519. See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
  2520.  
  2521. Vib: Default input used
  2522.  
  2523. Nuclear Hessian passed symmetry test
  2524.  
  2525.  
  2526.  
  2527. ---------------------------- Atom information ----------------------------
  2528. atom # X Y Z mass
  2529. --------------------------------------------------------------------------
  2530. O 1 -1.9804391D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01
  2531. H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00
  2532. H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00
  2533. --------------------------------------------------------------------------
  2534.  
  2535.  
  2536.  
  2537.  
  2538. ----------------------------------------------------
  2539. MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
  2540. ----------------------------------------------------
  2541.  
  2542.  
  2543. 1 2 3 4 5 6 7 8 9
  2544. ----- ----- ----- ----- -----
  2545. 1 3.93638D+01
  2546. 2 1.75061D-06-6.29578D-02
  2547. 3 1.97812D-06 2.45049D-06 2.63943D+01
  2548. 4 -7.85208D+01 5.11574D-08 4.65814D+01 3.42534D+02
  2549. 5 6.57097D-08-6.71233D-04 2.00149D-07 3.87999D-07-1.04376D-02
  2550. 6 6.11684D+01 8.48166D-08-5.26966D+01-2.14634D+02-2.98543D-09 1.99873D+02
  2551. 7 -7.85208D+01-1.89584D-08-4.65814D+01-2.97248D+01-1.42822D-07-2.90549D+01 3.42534D+02
  2552. 8 1.99875D-07-6.70996D-04 3.95664D-07 3.75723D-07 1.77511D-03-2.51595D-07-4.37406D-07-1.04377D-02
  2553. 9 -6.11684D+01 1.20706D-07-5.26966D+01 2.90567D+01-7.86112D-08 1.00493D+01 2.14634D+02-5.78446D-08 1.99873D+02
  2554.  
  2555.  
  2556.  
  2557. -------------------------------------------------
  2558. NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
  2559. -------------------------------------------------
  2560. (Frequencies expressed in cm-1)
  2561.  
  2562. 1 2 3 4 5 6
  2563.  
  2564. Frequency -40.79 -38.26 -37.04 -18.33 -17.96 -15.12
  2565.  
  2566. 1 -0.00004 0.00440 -0.24074 -0.00117 0.00000 0.00000
  2567. 2 0.25000 -0.00008 -0.00004 0.00000 0.00000 0.00437
  2568. 3 -0.00007 -0.23560 -0.00430 -0.00100 0.00000 0.00000
  2569. 4 -0.00002 0.00457 -0.14766 -0.43358 0.00017 0.00000
  2570. 5 0.01231 0.00000 0.00000 0.00029 0.70435 -0.70426
  2571. 6 -0.00005 -0.23534 0.11515 -0.55607 0.00022 0.00000
  2572. 7 -0.00002 0.00450 -0.14766 -0.43358 0.00017 0.00000
  2573. 8 0.01230 0.00000 0.00000 -0.00028 -0.70437 -0.70424
  2574. 9 -0.00009 -0.23570 -0.12374 0.55407 -0.00022 0.00000
  2575.  
  2576. 7 8 9
  2577.  
  2578. Frequency 1592.72 3680.50 3784.67
  2579.  
  2580. 1 0.00000 0.00000 -0.06742
  2581. 2 0.00000 0.00000 0.00000
  2582. 3 -0.06809 0.04855 0.00000
  2583. 4 0.40884 0.57355 0.53507
  2584. 5 0.00000 0.00000 0.00000
  2585. 6 0.54054 -0.38529 -0.41682
  2586. 7 -0.40884 -0.57356 0.53507
  2587. 8 0.00000 0.00000 0.00000
  2588. 9 0.54054 -0.38529 0.41683
  2589.  
  2590.  
  2591.  
  2592. ----------------------------------------------------------------------------
  2593. Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
  2594. Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
  2595. ------ ---------- || ------------------ ------------------ -----------------
  2596. 1 -40.793 || 0.000 -0.720 0.000
  2597. 2 -38.262 || 0.000 0.000 0.000
  2598. 3 -37.037 || -0.282 0.000 0.000
  2599. 4 -18.326 || -1.310 0.000 0.000
  2600. 5 -17.964 || -0.001 0.000 0.000
  2601. 6 -15.115 || 0.000 2.146 0.000
  2602. 7 1592.720 || 0.000 0.000 1.260
  2603. 8 3680.501 || 0.000 0.000 0.199
  2604. 9 3784.675 || 1.071 0.000 0.000
  2605. ----------------------------------------------------------------------------
  2606.  
  2607.  
  2608.  
  2609.  
  2610.  
  2611. ----------------------------------------------------------------------------
  2612. Normal Eigenvalue || Infra Red Intensities
  2613. Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
  2614. ------ ---------- || -------------- ----------------- ---------- -----------
  2615. 1 -40.793 || 0.022462 0.518 21.897 4.812
  2616. 2 -38.262 || 0.000000 0.000 0.000 0.000
  2617. 3 -37.037 || 0.003444 0.079 3.358 0.738
  2618. 4 -18.326 || 0.074337 1.715 72.467 15.926
  2619. 5 -17.964 || 0.000000 0.000 0.000 0.000
  2620. 6 -15.115 || 0.199621 4.605 194.600 42.768
  2621. 7 1592.720 || 0.068761 1.586 67.032 14.732
  2622. 8 3680.501 || 0.001711 0.039 1.668 0.367
  2623. 9 3784.675 || 0.049744 1.148 48.493 10.657
  2624. ----------------------------------------------------------------------------
  2625.  
  2626.  
  2627.  
  2628.  
  2629.  
  2630. Vibrational analysis via the FX method
  2631. --- with translations and rotations projected out ---
  2632. --- via the Eckart algorithm ---
  2633. Projected Nuclear Hessian trans-rot subspace norm:4.2370D-33
  2634. (should be close to zero!)
  2635.  
  2636.  
  2637. From the projected analysis
  2638. The Zero-Point Energy (Kcal/mol) = 12.94946962
  2639.  
  2640. center of mass
  2641. --------------
  2642. x = 0.00000000 y = 0.00000000 z = 0.10009567
  2643.  
  2644. moments of inertia (a.u.)
  2645. ------------------
  2646. 2.277381949965 0.000000000000 0.000000000830
  2647. 0.000000000000 6.502988861392 0.000000000000
  2648. 0.000000000830 0.000000000000 4.225606911426
  2649.  
  2650. Rotational Constants
  2651. --------------------
  2652. A= 26.433939 cm-1 ( 38.031692 K)
  2653. B= 14.246516 cm-1 ( 20.497100 K)
  2654. C= 9.257309 cm-1 ( 13.318905 K)
  2655.  
  2656.  
  2657. Temperature = 298.15K
  2658. frequency scaling parameter = 1.0000
  2659.  
  2660. Zero-Point correction to Energy = 12.939 kcal/mol ( 0.020620 au)
  2661. Thermal correction to Energy = 14.718 kcal/mol ( 0.023455 au)
  2662. Thermal correction to Enthalpy = 15.310 kcal/mol ( 0.024399 au)
  2663.  
  2664. Total Entropy = 46.508 cal/mol-K
  2665. - Translational = 34.593 cal/mol-K (mol. weight = 18.0106)
  2666. - Rotational = 11.908 cal/mol-K (symmetry # = 1)
  2667. - Vibrational = 0.008 cal/mol-K
  2668.  
  2669. Cv (constant volume heat capacity) = 6.013 cal/mol-K
  2670. - Translational = 2.979 cal/mol-K
  2671. - Rotational = 2.979 cal/mol-K
  2672. - Vibrational = 0.054 cal/mol-K
  2673.  
  2674.  
  2675.  
  2676. -------------------------------------------------
  2677. NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
  2678. -------------------------------------------------
  2679. (Projected Frequencies expressed in cm-1)
  2680.  
  2681. 1 2 3 4 5 6
  2682.  
  2683. P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00
  2684.  
  2685. 1 0.00000 0.00000 0.00000 -0.23578 0.01756 -0.04552
  2686. 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000
  2687. 3 0.00000 0.00000 0.00000 0.00000 -0.21984 -0.08481
  2688. 4 0.00000 0.00000 0.00000 -0.23445 -0.14164 0.36714
  2689. 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000
  2690. 6 0.00000 0.00000 0.00000 0.00170 -0.42420 0.44491
  2691. 7 0.00000 0.00000 0.00000 -0.23445 -0.14164 0.36714
  2692. 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000
  2693. 9 0.00000 0.00000 0.00000 -0.00171 -0.01548 -0.61454
  2694.  
  2695. 7 8 9
  2696.  
  2697. P.Frequency 1591.50 3680.21 3783.86
  2698.  
  2699. 1 0.00000 0.00000 -0.06743
  2700. 2 0.00000 0.00000 0.00000
  2701. 3 -0.06813 0.04854 0.00000
  2702. 4 0.40869 0.57366 0.53507
  2703. 5 0.00000 0.00000 0.00000
  2704. 6 0.54061 -0.38514 -0.41683
  2705. 7 -0.40869 -0.57366 0.53506
  2706. 8 0.00000 0.00000 0.00000
  2707. 9 0.54061 -0.38515 0.41682
  2708.  
  2709.  
  2710.  
  2711. ----------------------------------------------------------------------------
  2712. Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
  2713. Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
  2714. ------ ---------- || ------------------ ------------------ -----------------
  2715. 1 0.000 || 0.000 -0.757 0.000
  2716. 2 0.000 || 0.000 1.508 0.000
  2717. 3 0.000 || 0.000 1.508 0.000
  2718. 4 0.000 || -0.004 0.000 0.000
  2719. 5 0.000 || 0.482 0.000 0.000
  2720. 6 0.000 || -1.250 0.000 0.000
  2721. 7 1591.504 || 0.000 0.000 1.260
  2722. 8 3680.211 || 0.000 0.000 0.198
  2723. 9 3783.859 || 1.071 0.000 0.000
  2724. ----------------------------------------------------------------------------
  2725.  
  2726.  
  2727.  
  2728.  
  2729.  
  2730. ----------------------------------------------------------------------------
  2731. Normal Eigenvalue || Projected Infra Red Intensities
  2732. Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
  2733. ------ ---------- || -------------- ----------------- ---------- -----------
  2734. 1 0.000 || 0.024856 0.573 24.231 5.325
  2735. 2 0.000 || 0.098614 2.275 96.133 21.127
  2736. 3 0.000 || 0.098614 2.275 96.133 21.127
  2737. 4 0.000 || 0.000001 0.000 0.001 0.000
  2738. 5 0.000 || 0.010076 0.232 9.823 2.159
  2739. 6 0.000 || 0.067704 1.562 66.001 14.505
  2740. 7 1591.504 || 0.068767 1.587 67.037 14.733
  2741. 8 3680.211 || 0.001705 0.039 1.662 0.365
  2742. 9 3783.859 || 0.049744 1.148 48.493 10.657
  2743. ----------------------------------------------------------------------------
  2744.  
  2745.  
  2746.  
  2747. vib:animation F
  2748. FA nfreq= 1
  2749. (mode_ini,mode_end)=( 1, 3)
  2750. task_raman_doit: no rminfo found
  2751. (begin,last,steps)=( 7, 9, 2)
  2752. ENTER raman default
  2753. Generating fname_raman3=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009
  2754. (ii,rminfo(ii,1))=( 7, 0.00000000)
  2755. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-1
  2756. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-1
  2757. NWChem Property Module
  2758. ----------------------
  2759.  
  2760.  
  2761. TDDFT h2o BP86/aug-cc-pVTZ
  2762.  
  2763.  
  2764. NWChem DFT Module
  2765. -----------------
  2766.  
  2767.  
  2768. TDDFT h2o BP86/aug-cc-pVTZ
  2769.  
  2770.  
  2771. Caching 1-el integrals
  2772.  
  2773. General Information
  2774. -------------------
  2775. SCF calculation type: DFT
  2776. Wavefunction type: closed shell.
  2777. No. of atoms : 3
  2778. No. of electrons : 10
  2779. Alpha electrons : 5
  2780. Beta electrons : 5
  2781. Charge : 0
  2782. Spin multiplicity: 1
  2783. Use of symmetry is: off; symmetry adaption is: off
  2784. Maximum number of iterations: 30
  2785. This is a Direct SCF calculation.
  2786. AO basis - number of functions: 92
  2787. number of shells: 32
  2788. Convergence on energy requested: 1.00D-08
  2789. Convergence on density requested: 1.00D-05
  2790. Convergence on gradient requested: 5.00D-04
  2791.  
  2792. XC Information
  2793. --------------
  2794. Becke 1988 Exchange Functional 1.000
  2795. Perdew 1981 Correlation Functional 1.000 local
  2796. Perdew 1986 Correlation Functional 1.000 non-local
  2797.  
  2798. Grid Information
  2799. ----------------
  2800. Grid used for XC integration: fine
  2801. Radial quadrature: Mura-Knowles
  2802. Angular quadrature: Lebedev.
  2803. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  2804. --- ---------- --------- --------- ---------
  2805. O 0.60 70 10.0 590
  2806. H 0.35 60 13.0 590
  2807. Grid pruning is: on
  2808. Number of quadrature shells: 190
  2809. Spatial weights used: Erf1
  2810.  
  2811. Convergence Information
  2812. -----------------------
  2813. Convergence aids based upon iterative change in
  2814. total energy or number of iterations.
  2815. Levelshifting, if invoked, occurs when the
  2816. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  2817. DIIS, if invoked, will attempt to extrapolate
  2818. using up to (NFOCK): 10 stored Fock matrices.
  2819.  
  2820. Damping( 0%) Levelshifting(0.0) DIIS
  2821. --------------- ------------------- ---------------
  2822. dE on: start N/A start
  2823. dE off: 2 iters N/A 30 iters
  2824.  
  2825.  
  2826. Screening Tolerance Information
  2827. -------------------------------
  2828. Density screening/tol_rho: 1.00D-11
  2829. AO Gaussian exp screening on grid/accAOfunc: 18
  2830. CD Gaussian exp screening on grid/accCDfunc: 20
  2831. XC Gaussian exp screening on grid/accXCfunc: 20
  2832. Schwarz screening/accCoul: 1.00D-09
  2833.  
  2834.  
  2835. Loading old vectors from job with title :
  2836.  
  2837. TDDFT h2o BP86/aug-cc-pVTZ
  2838.  
  2839. Time after variat. SCF: 81.9
  2840. Time prior to 1st pass: 81.9
  2841.  
  2842. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  2843. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  2844. Max. records in memory = 12 Max. recs in file = 7245
  2845.  
  2846.  
  2847. Memory utilization after 1st SCF pass:
  2848. Heap Space remaining (MW): 12.96 12956396
  2849. Stack Space remaining (MW): 13.11 13106484
  2850.  
  2851. convergence iter energy DeltaE RMS-Dens Diis-err time
  2852. ---------------- ----- ----------------- --------- --------- --------- ------
  2853. d= 0,ls=0.0,diis 1 -76.4660846408 -8.55D+01 4.44D-05 2.68D-05 83.0
  2854. d= 0,ls=0.0,diis 2 -76.4660876222 -2.98D-06 1.10D-05 2.15D-06 84.2
  2855. d= 0,ls=0.0,diis 3 -76.4660873233 2.99D-07 7.03D-06 4.56D-06 85.3
  2856. d= 0,ls=0.0,diis 4 -76.4660877958 -4.72D-07 8.61D-07 9.05D-08 86.4
  2857. d= 0,ls=0.0,diis 5 -76.4660878031 -7.29D-09 5.29D-08 9.90D-11 87.6
  2858.  
  2859.  
  2860. Total DFT energy = -76.466087803064
  2861. One electron energy = -122.766074961697
  2862. Coulomb energy = 46.548001608885
  2863. Exchange-Corr. energy = -9.312284467854
  2864. Nuclear repulsion energy = 9.064270017602
  2865.  
  2866. Numeric. integr. density = 9.999999990913
  2867.  
  2868. Total iterative time = 5.6s
  2869.  
  2870.  
  2871.  
  2872. DFT Final Molecular Orbital Analysis
  2873. ------------------------------------
  2874.  
  2875. Vector 1 Occ=2.000000D+00 E=-1.878156D+01
  2876. MO Center= 9.1D-11, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  2877. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2878. ----- ------------ --------------- ----- ------------ ---------------
  2879. 1 0.974039 1 O s
  2880.  
  2881. Vector 2 Occ=2.000000D+00 E=-9.310549D-01
  2882. MO Center= 1.6D-09, 4.5D-11, -8.4D-02, r^2= 5.0D-01
  2883. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2884. ----- ------------ --------------- ----- ------------ ---------------
  2885. 2 0.482679 1 O s 4 0.280803 1 O s
  2886.  
  2887. Vector 3 Occ=2.000000D+00 E=-4.846473D-01
  2888. MO Center= -2.3D-09, -2.7D-11, -9.6D-02, r^2= 7.8D-01
  2889. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2890. ----- ------------ --------------- ----- ------------ ---------------
  2891. 9 0.324835 1 O px 6 0.300895 1 O px
  2892. 48 0.226612 2 H s 71 -0.226612 3 H s
  2893.  
  2894. Vector 4 Occ=2.000000D+00 E=-3.460614D-01
  2895. MO Center= -4.8D-10, -3.8D-10, 1.8D-01, r^2= 7.5D-01
  2896. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2897. ----- ------------ --------------- ----- ------------ ---------------
  2898. 11 0.359929 1 O pz 4 0.344633 1 O s
  2899. 8 0.320424 1 O pz 14 0.206797 1 O pz
  2900. 2 0.199454 1 O s 48 -0.175086 2 H s
  2901. 71 -0.175086 3 H s
  2902.  
  2903. Vector 5 Occ=2.000000D+00 E=-2.695111D-01
  2904. MO Center= 5.6D-11, -6.6D-11, 7.2D-02, r^2= 7.2D-01
  2905. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2906. ----- ------------ --------------- ----- ------------ ---------------
  2907. 10 0.428202 1 O py 7 0.365037 1 O py
  2908. 13 0.324307 1 O py
  2909.  
  2910. Vector 6 Occ=0.000000D+00 E=-3.228939D-02
  2911. MO Center= -1.3D-08, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  2912. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2913. ----- ------------ --------------- ----- ------------ ---------------
  2914. 5 0.484977 1 O s 50 -0.463654 2 H s
  2915. 73 -0.463654 3 H s 4 0.367667 1 O s
  2916. 49 -0.355567 2 H s 72 -0.355567 3 H s
  2917. 14 -0.190856 1 O pz 2 0.151172 1 O s
  2918.  
  2919. Vector 7 Occ=0.000000D+00 E= 1.507486D-02
  2920. MO Center= 4.8D-08, 2.4D-10, -7.6D-01, r^2= 1.5D+01
  2921. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2922. ----- ------------ --------------- ----- ------------ ---------------
  2923. 50 2.627184 2 H s 73 -2.627184 3 H s
  2924. 49 0.804206 2 H s 72 -0.804206 3 H s
  2925. 15 -0.647113 1 O px 12 -0.342938 1 O px
  2926. 48 0.159152 2 H s 71 -0.159152 3 H s
  2927.  
  2928. Vector 8 Occ=0.000000D+00 E= 6.603930D-02
  2929. MO Center= -2.3D-07, 2.7D-09, -6.3D-02, r^2= 1.4D+01
  2930. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2931. ----- ------------ --------------- ----- ------------ ---------------
  2932. 5 5.400941 1 O s 49 -2.129439 2 H s
  2933. 72 -2.129439 3 H s 4 1.371677 1 O s
  2934. 17 -1.131922 1 O pz 50 -1.022908 2 H s
  2935. 73 -1.022908 3 H s 57 0.690995 2 H px
  2936. 80 -0.690995 3 H px 59 -0.538496 2 H pz
  2937.  
  2938. Vector 9 Occ=0.000000D+00 E= 9.415274D-02
  2939. MO Center= -1.4D-10, -5.8D-09, 3.5D-01, r^2= 7.1D+00
  2940. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2941. ----- ------------ --------------- ----- ------------ ---------------
  2942. 16 1.497439 1 O py 58 -0.312304 2 H py
  2943. 81 -0.312304 3 H py
  2944.  
  2945. Vector 10 Occ=0.000000D+00 E= 9.874046D-02
  2946. MO Center= 3.0D-07, 7.4D-09, 1.6D-01, r^2= 8.2D+00
  2947. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2948. ----- ------------ --------------- ----- ------------ ---------------
  2949. 17 1.462375 1 O pz 49 0.568888 2 H s
  2950. 72 0.568890 3 H s 50 -0.360206 2 H s
  2951. 73 -0.360205 3 H s 59 -0.311304 2 H pz
  2952. 82 -0.311304 3 H pz 57 0.282599 2 H px
  2953. 80 -0.282598 3 H px 4 0.269562 1 O s
  2954.  
  2955. Vector 11 Occ=0.000000D+00 E= 1.009203D-01
  2956. MO Center= -1.1D-07, 1.9D-10, -8.2D-01, r^2= 1.1D+01
  2957. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2958. ----- ------------ --------------- ----- ------------ ---------------
  2959. 50 2.908073 2 H s 73 -2.908073 3 H s
  2960. 49 2.133127 2 H s 72 -2.133127 3 H s
  2961. 15 -1.583525 1 O px 57 -0.922265 2 H px
  2962. 80 -0.922265 3 H px 59 0.910997 2 H pz
  2963. 82 -0.910997 3 H pz 12 -0.556747 1 O px
  2964.  
  2965. Vector 12 Occ=0.000000D+00 E= 1.478961D-01
  2966. MO Center= -9.2D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
  2967. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2968. ----- ------------ --------------- ----- ------------ ---------------
  2969. 15 3.202914 1 O px 49 -2.827581 2 H s
  2970. 72 2.827581 3 H s 50 -2.132945 2 H s
  2971. 73 2.132945 3 H s 12 1.395089 1 O px
  2972. 48 -0.944943 2 H s 71 0.944943 3 H s
  2973. 31 0.582203 1 O d 1
  2974.  
  2975. Vector 13 Occ=0.000000D+00 E= 1.678337D-01
  2976. MO Center= -1.2D-07, -1.6D-09, -1.8D-01, r^2= 6.3D+00
  2977. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2978. ----- ------------ --------------- ----- ------------ ---------------
  2979. 5 3.508819 1 O s 49 -1.677898 2 H s
  2980. 72 -1.677897 3 H s 59 -0.986644 2 H pz
  2981. 82 -0.986644 3 H pz 57 -0.601630 2 H px
  2982. 80 0.601631 3 H px 4 0.459663 1 O s
  2983. 17 0.446791 1 O pz 30 -0.420942 1 O d 0
  2984.  
  2985. Vector 14 Occ=0.000000D+00 E= 1.909144D-01
  2986. MO Center= -1.4D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  2987. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2988. ----- ------------ --------------- ----- ------------ ---------------
  2989. 58 1.579485 2 H py 81 -1.579485 3 H py
  2990. 28 -0.474109 1 O d -2 55 0.231332 2 H py
  2991. 78 -0.231332 3 H py 65 -0.185247 2 H d -2
  2992. 88 -0.185247 3 H d -2 66 0.166796 2 H d -1
  2993. 89 -0.166796 3 H d -1
  2994.  
  2995. Vector 15 Occ=0.000000D+00 E= 2.142990D-01
  2996. MO Center= 1.3D-08, -5.9D-09, -2.7D-01, r^2= 6.4D+00
  2997. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2998. ----- ------------ --------------- ----- ------------ ---------------
  2999. 16 1.989332 1 O py 58 -1.727310 2 H py
  3000. 81 -1.727310 3 H py 13 1.492922 1 O py
  3001. 29 -0.394502 1 O d -1 55 -0.272275 2 H py
  3002. 78 -0.272275 3 H py 65 0.248557 2 H d -2
  3003. 88 -0.248557 3 H d -2
  3004.  
  3005. Vector 16 Occ=0.000000D+00 E= 2.160347D-01
  3006. MO Center= 1.3D-07, 1.3D-09, 2.3D-01, r^2= 6.8D+00
  3007. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3008. ----- ------------ --------------- ----- ------------ ---------------
  3009. 5 7.559447 1 O s 49 -3.846654 2 H s
  3010. 72 -3.846657 3 H s 17 -2.516796 1 O pz
  3011. 14 -2.004780 1 O pz 4 1.477259 1 O s
  3012. 48 -1.074624 2 H s 71 -1.074625 3 H s
  3013. 59 0.648922 2 H pz 82 0.648921 3 H pz
  3014.  
  3015. Vector 17 Occ=0.000000D+00 E= 3.079040D-01
  3016. MO Center= 1.7D-06, -6.7D-11, -3.2D-01, r^2= 8.0D+00
  3017. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3018. ----- ------------ --------------- ----- ------------ ---------------
  3019. 57 3.982523 2 H px 80 3.982505 3 H px
  3020. 15 -3.446830 1 O px 49 -3.027298 2 H s
  3021. 72 3.027255 3 H s 59 1.776349 2 H pz
  3022. 82 -1.776364 3 H pz 12 -1.212204 1 O px
  3023. 50 0.857211 2 H s 73 -0.857218 3 H s
  3024.  
  3025. Vector 18 Occ=0.000000D+00 E= 3.128354D-01
  3026. MO Center= -2.7D-06, 2.8D-10, -8.1D-01, r^2= 8.0D+00
  3027. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3028. ----- ------------ --------------- ----- ------------ ---------------
  3029. 5 8.716932 1 O s 49 -4.883121 2 H s
  3030. 72 -4.883150 3 H s 4 4.148240 1 O s
  3031. 57 2.094049 2 H px 80 -2.094084 3 H px
  3032. 59 -1.782811 2 H pz 82 -1.782798 3 H pz
  3033. 50 -0.751737 2 H s 73 -0.751731 3 H s
  3034.  
  3035. Vector 19 Occ=0.000000D+00 E= 3.250242D-01
  3036. MO Center= 1.1D-06, 5.7D-10, -8.9D-01, r^2= 7.4D+00
  3037. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3038. ----- ------------ --------------- ----- ------------ ---------------
  3039. 49 7.837745 2 H s 72 -7.837741 3 H s
  3040. 57 -3.040582 2 H px 80 -3.040580 3 H px
  3041. 59 2.134431 2 H pz 82 -2.134430 3 H pz
  3042. 50 2.006948 2 H s 73 -2.006947 3 H s
  3043. 15 -1.938599 1 O px 12 -1.652300 1 O px
  3044.  
  3045. Vector 20 Occ=0.000000D+00 E= 4.553489D-01
  3046. MO Center= -2.3D-07, 7.1D-10, 2.3D-01, r^2= 6.2D+00
  3047. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3048. ----- ------------ --------------- ----- ------------ ---------------
  3049. 49 9.604990 2 H s 72 -9.604989 3 H s
  3050. 12 -3.648481 1 O px 15 -3.036853 1 O px
  3051. 57 -2.435864 2 H px 80 -2.435864 3 H px
  3052. 31 -1.972948 1 O d 1 48 1.938026 2 H s
  3053. 71 -1.938026 3 H s 50 1.493405 2 H s
  3054.  
  3055. Vector 21 Occ=0.000000D+00 E= 4.944602D-01
  3056. MO Center= 1.1D-07, 2.4D-11, -6.4D-01, r^2= 4.1D+00
  3057. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3058. ----- ------------ --------------- ----- ------------ ---------------
  3059. 5 7.014892 1 O s 49 -4.468637 2 H s
  3060. 72 -4.468641 3 H s 4 1.605492 1 O s
  3061. 32 1.192218 1 O d 2 59 -1.123547 2 H pz
  3062. 82 -1.123547 3 H pz 17 -0.933857 1 O pz
  3063. 30 -0.891096 1 O d 0 14 0.852753 1 O pz
  3064.  
  3065. Vector 22 Occ=0.000000D+00 E= 5.454550D-01
  3066. MO Center= 7.5D-08, 6.3D-10, 2.9D-01, r^2= 4.2D+00
  3067. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3068. ----- ------------ --------------- ----- ------------ ---------------
  3069. 5 3.061304 1 O s 14 -1.940624 1 O pz
  3070. 49 -1.942484 2 H s 72 -1.942483 3 H s
  3071. 17 -1.880978 1 O pz 30 1.603618 1 O d 0
  3072. 59 1.022395 2 H pz 82 1.022395 3 H pz
  3073. 4 0.962826 1 O s 57 0.601602 2 H px
  3074.  
  3075.  
  3076. center of mass
  3077. --------------
  3078. x = 0.00000000 y = 0.00000000 z = 0.10009567
  3079.  
  3080. moments of inertia (a.u.)
  3081. ------------------
  3082. 2.252866621448 0.000000000000 -0.000000012475
  3083. 0.000000000000 6.502362218946 0.000000000000
  3084. -0.000000012475 0.000000000000 4.249495597498
  3085.  
  3086. Multipole analysis of the density
  3087. ---------------------------------
  3088.  
  3089. L x y z total alpha beta nuclear
  3090. - - - - ----- ----- ---- -------
  3091. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  3092.  
  3093. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  3094. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  3095. 1 0 0 1 -0.708562 -0.360670 -0.360670 0.012778
  3096.  
  3097. 2 2 0 0 -3.351539 -3.784020 -3.784020 4.216501
  3098. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  3099. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  3100. 2 0 2 0 -5.847697 -2.923848 -2.923848 0.000000
  3101. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  3102. 2 0 0 2 -4.861033 -3.437354 -3.437354 2.013675
  3103.  
  3104. Entering AOResponse driver routine
  3105.  
  3106.  
  3107. --------------------------------------------------------------------------------
  3108.  
  3109. ****************
  3110. *** RESPONSE ***
  3111. ****************
  3112.  
  3113. Response module for NWChem and dynamic CPKS solver
  3114. developed by J. Autschbach and coworkers, SUNY Buffalo
  3115. The methodology used in this program is described in
  3116. J. Chem. Phys. 123 (2005), 114103
  3117. J. Chem. Phys. 122 (2005), 224115
  3118. J. Chem. Phys. 122 (2005), 074105
  3119. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  3120. Please cite this work in publications based on results
  3121. obtained with this code. Thank you!
  3122. For updated response module please acknowledge:
  3123. F. Aquino, Northwestern University, Schatz Rsrch Group
  3124. (version June 9th,2012)
  3125. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  3126.  
  3127. -----------------------------------------------
  3128. Solving response equations for perturbing field
  3129. -----------------------------------------------
  3130.  
  3131. number of frequencies: 1
  3132. frequency in a.u.: 0.8855900E-01
  3133. Perturbing field: electric
  3134. Using Dipole Length Gauge
  3135.  
  3136. Applying DAMPING constant of 0.007000 a.u.
  3137.  
  3138. Setting up CPKS
  3139. with frequency omega = 0.08855900 a.u.
  3140. and a damping of 0.00700000 a.u.
  3141.  
  3142.  
  3143. NWChem Dynamic CPHF Module
  3144. --------------------------
  3145.  
  3146.  
  3147. scftype = RHF
  3148. nclosed = 5
  3149. nopen = 0
  3150. variables = 1740
  3151. num. vecs = 3
  3152. tolerance = 1.0D-04
  3153. max. iter = 50
  3154.  
  3155. SCF residual: 1.160124836524185E-006
  3156.  
  3157.  
  3158. Iterative solution of linear equations
  3159. No. of variables 870
  3160. No. of equations 3
  3161. Maximum subspace 33
  3162. Convergence 1.0D-04
  3163. Start time 118.4
  3164.  
  3165.  
  3166. iter nsub residual time
  3167. ---- ------ -------- ---------
  3168. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  3169. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  3170. 1 3 2.11D+00 127.4
  3171. 2 6 1.85D+00 137.5
  3172. 3 9 1.60D-01 147.5
  3173. 4 12 1.62D-02 157.4
  3174. 5 15 4.65D-04 166.8
  3175. 6 18 6.24D-05 177.3
  3176. Electric Dipole Response Matrix (nonzero elements):
  3177.  
  3178. 1 2 3
  3179. 1 11.0521 0.0000 0.0000
  3180. 2 0.0000 10.7154 0.0000
  3181. 3 0.0000 0.0000 10.7262
  3182.  
  3183. DFT Linear Response polarizability / au
  3184. Frequency = 0.0885590 / au
  3185. Wavelength = 514.4971488 / nm
  3186. X Y Z
  3187. -----------------------------------------------
  3188. X 11.0521361 0.0000000 0.0000000
  3189. Y 0.0000000 10.7153775 0.0000000
  3190. Z 0.0000000 0.0000000 10.7261865
  3191. -----------------------------------------------
  3192. Eigenvalues = 11.0521361 10.7153775 10.7261865
  3193. Isotropic = 10.8312334
  3194. Anisotropic = 0.3314863
  3195. -----------------------------------------------
  3196. task_raman_doit: no rminfo found
  3197. task_raman_doit: no rminfo found
  3198. task_raman_doit: no rminfo found
  3199.  
  3200. Imaginary part:
  3201.  
  3202. 1 2 3
  3203. 1 0.1217 0.0000 0.0000
  3204. 2 0.0000 0.1910 0.0000
  3205. 3 0.0000 0.0000 0.1412
  3206.  
  3207. average: 10.8312333700002 + I 0.151285913811853
  3208.  
  3209. Magnetic Dipole Response Matrix (nonzero elements):
  3210. Optical rotation tensor Beta
  3211.  
  3212. 1 2 3
  3213. 1 0.0000 0.4351 0.0000
  3214. 2 0.7364 0.0000 0.0000
  3215. 3 0.0000 0.0000 0.0000
  3216.  
  3217. Imaginary part:
  3218.  
  3219. 1 2 3
  3220. 1 0.0000 0.0157 0.0000
  3221. 2 0.0552 0.0000 0.0000
  3222. 3 0.0000 0.0000 0.0000
  3223. average: -9.218171754989208E-011 + I -5.045882332644614E-012
  3224.  
  3225. Exiting AOResponse driver routine
  3226. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-2
  3227. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0001-2
  3228. NWChem Property Module
  3229. ----------------------
  3230.  
  3231.  
  3232. TDDFT h2o BP86/aug-cc-pVTZ
  3233.  
  3234.  
  3235. NWChem DFT Module
  3236. -----------------
  3237.  
  3238.  
  3239. TDDFT h2o BP86/aug-cc-pVTZ
  3240.  
  3241.  
  3242. Caching 1-el integrals
  3243.  
  3244. General Information
  3245. -------------------
  3246. SCF calculation type: DFT
  3247. Wavefunction type: closed shell.
  3248. No. of atoms : 3
  3249. No. of electrons : 10
  3250. Alpha electrons : 5
  3251. Beta electrons : 5
  3252. Charge : 0
  3253. Spin multiplicity: 1
  3254. Use of symmetry is: off; symmetry adaption is: off
  3255. Maximum number of iterations: 30
  3256. This is a Direct SCF calculation.
  3257. AO basis - number of functions: 92
  3258. number of shells: 32
  3259. Convergence on energy requested: 1.00D-08
  3260. Convergence on density requested: 1.00D-05
  3261. Convergence on gradient requested: 5.00D-04
  3262.  
  3263. XC Information
  3264. --------------
  3265. Becke 1988 Exchange Functional 1.000
  3266. Perdew 1981 Correlation Functional 1.000 local
  3267. Perdew 1986 Correlation Functional 1.000 non-local
  3268.  
  3269. Grid Information
  3270. ----------------
  3271. Grid used for XC integration: fine
  3272. Radial quadrature: Mura-Knowles
  3273. Angular quadrature: Lebedev.
  3274. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  3275. --- ---------- --------- --------- ---------
  3276. O 0.60 70 10.0 590
  3277. H 0.35 60 13.0 590
  3278. Grid pruning is: on
  3279. Number of quadrature shells: 190
  3280. Spatial weights used: Erf1
  3281.  
  3282. Convergence Information
  3283. -----------------------
  3284. Convergence aids based upon iterative change in
  3285. total energy or number of iterations.
  3286. Levelshifting, if invoked, occurs when the
  3287. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  3288. DIIS, if invoked, will attempt to extrapolate
  3289. using up to (NFOCK): 10 stored Fock matrices.
  3290.  
  3291. Damping( 0%) Levelshifting(0.0) DIIS
  3292. --------------- ------------------- ---------------
  3293. dE on: start N/A start
  3294. dE off: 2 iters N/A 30 iters
  3295.  
  3296.  
  3297. Screening Tolerance Information
  3298. -------------------------------
  3299. Density screening/tol_rho: 1.00D-11
  3300. AO Gaussian exp screening on grid/accAOfunc: 18
  3301. CD Gaussian exp screening on grid/accCDfunc: 20
  3302. XC Gaussian exp screening on grid/accXCfunc: 20
  3303. Schwarz screening/accCoul: 1.00D-09
  3304.  
  3305.  
  3306. Loading old vectors from job with title :
  3307.  
  3308. TDDFT h2o BP86/aug-cc-pVTZ
  3309.  
  3310. Time after variat. SCF: 133.9
  3311. Time prior to 1st pass: 133.9
  3312.  
  3313. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  3314. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  3315. Max. records in memory = 12 Max. recs in file = 7245
  3316.  
  3317.  
  3318. Memory utilization after 1st SCF pass:
  3319. Heap Space remaining (MW): 12.96 12956396
  3320. Stack Space remaining (MW): 13.11 13106484
  3321.  
  3322. convergence iter energy DeltaE RMS-Dens Diis-err time
  3323. ---------------- ----- ----------------- --------- --------- --------- ------
  3324. d= 0,ls=0.0,diis 1 -76.4660749991 -8.55D+01 8.86D-05 1.07D-04 135.0
  3325. d= 0,ls=0.0,diis 2 -76.4660869410 -1.19D-05 2.17D-05 8.18D-06 136.1
  3326. d= 0,ls=0.0,diis 3 -76.4660861423 7.99D-07 1.38D-05 1.76D-05 137.3
  3327. d= 0,ls=0.0,diis 4 -76.4660876041 -1.46D-06 1.72D-06 3.58D-07 138.3
  3328. d= 0,ls=0.0,diis 5 -76.4660876330 -2.89D-08 1.05D-07 3.93D-10 139.5
  3329. d= 0,ls=0.0,diis 6 -76.4660876330 -4.36D-11 1.68D-08 2.64D-12 140.6
  3330.  
  3331.  
  3332. Total DFT energy = -76.466087633041
  3333. One electron energy = -122.758816379244
  3334. Coulomb energy = 46.543339683172
  3335. Exchange-Corr. energy = -9.311920540679
  3336. Nuclear repulsion energy = 9.061309603711
  3337.  
  3338. Numeric. integr. density = 10.000000011609
  3339.  
  3340. Total iterative time = 6.8s
  3341.  
  3342.  
  3343.  
  3344. DFT Final Molecular Orbital Analysis
  3345. ------------------------------------
  3346.  
  3347. Vector 1 Occ=2.000000D+00 E=-1.878197D+01
  3348. MO Center= -3.0D-10, 9.6D-15, 1.2D-01, r^2= 1.5D-02
  3349. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3350. ----- ------------ --------------- ----- ------------ ---------------
  3351. 1 0.974024 1 O s
  3352.  
  3353. Vector 2 Occ=2.000000D+00 E=-9.314530D-01
  3354. MO Center= -1.9D-09, 2.3D-12, -8.5D-02, r^2= 5.0D-01
  3355. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3356. ----- ------------ --------------- ----- ------------ ---------------
  3357. 2 0.482371 1 O s 4 0.280569 1 O s
  3358.  
  3359. Vector 3 Occ=2.000000D+00 E=-4.828553D-01
  3360. MO Center= 2.4D-09, -1.0D-12, -9.7D-02, r^2= 7.8D-01
  3361. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3362. ----- ------------ --------------- ----- ------------ ---------------
  3363. 9 0.325425 1 O px 6 0.301140 1 O px
  3364. 48 0.225898 2 H s 71 -0.225898 3 H s
  3365.  
  3366. Vector 4 Occ=2.000000D+00 E=-3.477059D-01
  3367. MO Center= 1.2D-10, -1.8D-11, 1.8D-01, r^2= 7.5D-01
  3368. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3369. ----- ------------ --------------- ----- ------------ ---------------
  3370. 11 0.358928 1 O pz 4 0.345906 1 O s
  3371. 8 0.319709 1 O pz 14 0.205273 1 O pz
  3372. 2 0.201031 1 O s 48 -0.175787 2 H s
  3373. 71 -0.175787 3 H s
  3374.  
  3375. Vector 5 Occ=2.000000D+00 E=-2.696351D-01
  3376. MO Center= -3.7D-10, -5.3D-12, 7.3D-02, r^2= 7.2D-01
  3377. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3378. ----- ------------ --------------- ----- ------------ ---------------
  3379. 10 0.428249 1 O py 7 0.365077 1 O py
  3380. 13 0.324430 1 O py
  3381.  
  3382. Vector 6 Occ=0.000000D+00 E=-3.245656D-02
  3383. MO Center= 1.8D-08, 1.7D-10, -7.8D-01, r^2= 7.2D+00
  3384. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3385. ----- ------------ --------------- ----- ------------ ---------------
  3386. 5 0.477751 1 O s 50 -0.462213 2 H s
  3387. 73 -0.462213 3 H s 4 0.364770 1 O s
  3388. 49 -0.352243 2 H s 72 -0.352242 3 H s
  3389. 14 -0.192618 1 O pz 2 0.150726 1 O s
  3390.  
  3391. Vector 7 Occ=0.000000D+00 E= 1.511567D-02
  3392. MO Center= -5.7D-08, 1.6D-11, -7.7D-01, r^2= 1.5D+01
  3393. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3394. ----- ------------ --------------- ----- ------------ ---------------
  3395. 50 2.639094 2 H s 73 -2.639094 3 H s
  3396. 49 0.805832 2 H s 72 -0.805832 3 H s
  3397. 15 -0.644484 1 O px 12 -0.341063 1 O px
  3398. 48 0.158751 2 H s 71 -0.158751 3 H s
  3399.  
  3400. Vector 8 Occ=0.000000D+00 E= 6.589044D-02
  3401. MO Center= 2.4D-07, 2.5D-10, -7.0D-02, r^2= 1.4D+01
  3402. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3403. ----- ------------ --------------- ----- ------------ ---------------
  3404. 5 5.381583 1 O s 49 -2.120499 2 H s
  3405. 72 -2.120498 3 H s 4 1.363685 1 O s
  3406. 17 -1.133513 1 O pz 50 -1.021645 2 H s
  3407. 73 -1.021645 3 H s 57 0.681044 2 H px
  3408. 80 -0.681044 3 H px 59 -0.546657 2 H pz
  3409.  
  3410. Vector 9 Occ=0.000000D+00 E= 9.424099D-02
  3411. MO Center= 1.8D-09, -4.4D-10, 3.5D-01, r^2= 7.1D+00
  3412. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3413. ----- ------------ --------------- ----- ------------ ---------------
  3414. 16 1.490832 1 O py 58 -0.306624 2 H py
  3415. 81 -0.306624 3 H py
  3416.  
  3417. Vector 10 Occ=0.000000D+00 E= 9.900618D-02
  3418. MO Center= -3.4D-07, 6.1D-10, 1.6D-01, r^2= 8.2D+00
  3419. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3420. ----- ------------ --------------- ----- ------------ ---------------
  3421. 17 1.458219 1 O pz 49 0.565393 2 H s
  3422. 72 0.565391 3 H s 50 -0.363245 2 H s
  3423. 73 -0.363246 3 H s 59 -0.310295 2 H pz
  3424. 82 -0.310295 3 H pz 5 0.288233 1 O s
  3425. 57 0.284575 2 H px 80 -0.284575 3 H px
  3426.  
  3427. Vector 11 Occ=0.000000D+00 E= 1.006990D-01
  3428. MO Center= 1.4D-07, 9.4D-12, -8.2D-01, r^2= 1.1D+01
  3429. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3430. ----- ------------ --------------- ----- ------------ ---------------
  3431. 50 2.901587 2 H s 73 -2.901587 3 H s
  3432. 49 2.121984 2 H s 72 -2.121984 3 H s
  3433. 15 -1.547994 1 O px 57 -0.927181 2 H px
  3434. 80 -0.927181 3 H px 59 0.911924 2 H pz
  3435. 82 -0.911924 3 H pz 12 -0.540370 1 O px
  3436.  
  3437. Vector 12 Occ=0.000000D+00 E= 1.476263D-01
  3438. MO Center= 9.8D-08, 1.3D-10, 6.4D-01, r^2= 8.8D+00
  3439. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3440. ----- ------------ --------------- ----- ------------ ---------------
  3441. 15 3.209206 1 O px 49 -2.839177 2 H s
  3442. 72 2.839177 3 H s 50 -2.165322 2 H s
  3443. 73 2.165322 3 H s 12 1.384445 1 O px
  3444. 48 -0.935919 2 H s 71 0.935919 3 H s
  3445. 31 0.576688 1 O d 1
  3446.  
  3447. Vector 13 Occ=0.000000D+00 E= 1.681924D-01
  3448. MO Center= 1.3D-07, -1.4D-10, -1.9D-01, r^2= 6.2D+00
  3449. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3450. ----- ------------ --------------- ----- ------------ ---------------
  3451. 5 3.367759 1 O s 49 -1.616487 2 H s
  3452. 72 -1.616489 3 H s 59 -0.988494 2 H pz
  3453. 82 -0.988494 3 H pz 57 -0.622213 2 H px
  3454. 80 0.622212 3 H px 17 0.469713 1 O pz
  3455. 4 0.425781 1 O s 30 -0.427173 1 O d 0
  3456.  
  3457. Vector 14 Occ=0.000000D+00 E= 1.912430D-01
  3458. MO Center= 1.5D-08, -1.3D-10, -5.1D-01, r^2= 5.9D+00
  3459. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3460. ----- ------------ --------------- ----- ------------ ---------------
  3461. 58 1.585242 2 H py 81 -1.585242 3 H py
  3462. 28 -0.469545 1 O d -2 55 0.229766 2 H py
  3463. 78 -0.229766 3 H py 65 -0.185143 2 H d -2
  3464. 88 -0.185143 3 H d -2 66 0.167319 2 H d -1
  3465. 89 -0.167319 3 H d -1
  3466.  
  3467. Vector 15 Occ=0.000000D+00 E= 2.134186D-01
  3468. MO Center= -1.6D-08, -8.6D-10, -2.7D-01, r^2= 6.4D+00
  3469. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3470. ----- ------------ --------------- ----- ------------ ---------------
  3471. 16 1.979118 1 O py 58 -1.717255 2 H py
  3472. 81 -1.717255 3 H py 13 1.484924 1 O py
  3473. 29 -0.396450 1 O d -1 55 -0.271560 2 H py
  3474. 78 -0.271560 3 H py 65 0.245474 2 H d -2
  3475. 88 -0.245474 3 H d -2
  3476.  
  3477. Vector 16 Occ=0.000000D+00 E= 2.154064D-01
  3478. MO Center= -1.4D-07, 4.5D-10, 2.3D-01, r^2= 6.8D+00
  3479. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3480. ----- ------------ --------------- ----- ------------ ---------------
  3481. 5 7.599866 1 O s 49 -3.860412 2 H s
  3482. 72 -3.860409 3 H s 17 -2.510010 1 O pz
  3483. 14 -1.999753 1 O pz 4 1.470895 1 O s
  3484. 48 -1.081948 2 H s 71 -1.081947 3 H s
  3485. 59 0.619469 2 H pz 82 0.619471 3 H pz
  3486.  
  3487. Vector 17 Occ=0.000000D+00 E= 3.080932D-01
  3488. MO Center= -2.2D-06, -9.8D-12, -3.0D-01, r^2= 8.0D+00
  3489. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3490. ----- ------------ --------------- ----- ------------ ---------------
  3491. 57 4.078617 2 H px 80 4.078638 3 H px
  3492. 15 -3.395112 1 O px 49 -3.292449 2 H s
  3493. 72 3.292498 3 H s 59 1.750130 2 H pz
  3494. 82 -1.750112 3 H pz 12 -1.184533 1 O px
  3495. 50 0.814145 2 H s 73 -0.814137 3 H s
  3496.  
  3497. Vector 18 Occ=0.000000D+00 E= 3.127172D-01
  3498. MO Center= 3.5D-06, 2.4D-11, -8.2D-01, r^2= 8.0D+00
  3499. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3500. ----- ------------ --------------- ----- ------------ ---------------
  3501. 5 8.721375 1 O s 49 -4.883765 2 H s
  3502. 72 -4.883727 3 H s 4 4.128398 1 O s
  3503. 57 2.078890 2 H px 80 -2.078848 3 H px
  3504. 59 -1.799527 2 H pz 82 -1.799542 3 H pz
  3505. 50 -0.752421 2 H s 73 -0.752427 3 H s
  3506.  
  3507. Vector 19 Occ=0.000000D+00 E= 3.245879D-01
  3508. MO Center= -1.3D-06, 3.2D-11, -9.2D-01, r^2= 7.3D+00
  3509. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3510. ----- ------------ --------------- ----- ------------ ---------------
  3511. 49 7.791530 2 H s 72 -7.791534 3 H s
  3512. 57 -2.966445 2 H px 80 -2.966447 3 H px
  3513. 59 2.181728 2 H pz 82 -2.181730 3 H pz
  3514. 50 2.022944 2 H s 73 -2.022945 3 H s
  3515. 15 -1.976988 1 O px 12 -1.663721 1 O px
  3516.  
  3517. Vector 20 Occ=0.000000D+00 E= 4.551516D-01
  3518. MO Center= 2.5D-07, 2.4D-11, 2.2D-01, r^2= 6.2D+00
  3519. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3520. ----- ------------ --------------- ----- ------------ ---------------
  3521. 49 9.737082 2 H s 72 -9.737083 3 H s
  3522. 12 -3.607933 1 O px 15 -3.024516 1 O px
  3523. 57 -2.487402 2 H px 80 -2.487402 3 H px
  3524. 31 -1.948971 1 O d 1 48 1.904916 2 H s
  3525. 71 -1.904916 3 H s 50 1.505867 2 H s
  3526.  
  3527. Vector 21 Occ=0.000000D+00 E= 4.956109D-01
  3528. MO Center= -1.2D-07, -8.4D-12, -6.4D-01, r^2= 4.1D+00
  3529. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3530. ----- ------------ --------------- ----- ------------ ---------------
  3531. 5 6.877168 1 O s 49 -4.388637 2 H s
  3532. 72 -4.388632 3 H s 4 1.541558 1 O s
  3533. 32 1.197919 1 O d 2 59 -1.118764 2 H pz
  3534. 82 -1.118764 3 H pz 17 -0.926064 1 O pz
  3535. 30 -0.906575 1 O d 0 14 0.883227 1 O pz
  3536.  
  3537. Vector 22 Occ=0.000000D+00 E= 5.446723D-01
  3538. MO Center= -8.3D-08, 2.2D-11, 2.9D-01, r^2= 4.2D+00
  3539. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3540. ----- ------------ --------------- ----- ------------ ---------------
  3541. 5 3.206601 1 O s 49 -2.032976 2 H s
  3542. 72 -2.032978 3 H s 14 -1.969310 1 O pz
  3543. 17 -1.900855 1 O pz 30 1.615461 1 O d 0
  3544. 4 1.011736 1 O s 59 1.001249 2 H pz
  3545. 82 1.001250 3 H pz 57 0.619761 2 H px
  3546.  
  3547.  
  3548. center of mass
  3549. --------------
  3550. x = 0.00000000 y = 0.00000000 z = 0.10009567
  3551.  
  3552. moments of inertia (a.u.)
  3553. ------------------
  3554. 2.302029943550 0.000000000000 0.000000014169
  3555. 0.000000000000 6.503815503837 0.000000000000
  3556. 0.000000014169 0.000000000000 4.201785560287
  3557.  
  3558. Multipole analysis of the density
  3559. ---------------------------------
  3560.  
  3561. L x y z total alpha beta nuclear
  3562. - - - - ----- ----- ---- -------
  3563. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  3564.  
  3565. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  3566. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  3567. 1 0 0 1 -0.713807 -0.357931 -0.357931 0.002054
  3568.  
  3569. 2 2 0 0 -3.379424 -3.774293 -3.774293 4.169162
  3570. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  3571. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  3572. 2 0 2 0 -5.847335 -2.923667 -2.923667 0.000000
  3573. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  3574. 2 0 0 2 -4.839239 -3.448420 -3.448420 2.057602
  3575.  
  3576. Entering AOResponse driver routine
  3577.  
  3578.  
  3579. --------------------------------------------------------------------------------
  3580.  
  3581. ****************
  3582. *** RESPONSE ***
  3583. ****************
  3584.  
  3585. Response module for NWChem and dynamic CPKS solver
  3586. developed by J. Autschbach and coworkers, SUNY Buffalo
  3587. The methodology used in this program is described in
  3588. J. Chem. Phys. 123 (2005), 114103
  3589. J. Chem. Phys. 122 (2005), 224115
  3590. J. Chem. Phys. 122 (2005), 074105
  3591. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  3592. Please cite this work in publications based on results
  3593. obtained with this code. Thank you!
  3594. For updated response module please acknowledge:
  3595. F. Aquino, Northwestern University, Schatz Rsrch Group
  3596. (version June 9th,2012)
  3597. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  3598.  
  3599. -----------------------------------------------
  3600. Solving response equations for perturbing field
  3601. -----------------------------------------------
  3602.  
  3603. number of frequencies: 1
  3604. frequency in a.u.: 0.8855900E-01
  3605. Perturbing field: electric
  3606. Using Dipole Length Gauge
  3607.  
  3608. Applying DAMPING constant of 0.007000 a.u.
  3609.  
  3610. Setting up CPKS
  3611. with frequency omega = 0.08855900 a.u.
  3612. and a damping of 0.00700000 a.u.
  3613.  
  3614.  
  3615. NWChem Dynamic CPHF Module
  3616. --------------------------
  3617.  
  3618.  
  3619. scftype = RHF
  3620. nclosed = 5
  3621. nopen = 0
  3622. variables = 1740
  3623. num. vecs = 3
  3624. tolerance = 1.0D-04
  3625. max. iter = 50
  3626.  
  3627. SCF residual: 3.353019351982887E-007
  3628.  
  3629.  
  3630. Iterative solution of linear equations
  3631. No. of variables 870
  3632. No. of equations 3
  3633. Maximum subspace 33
  3634. Convergence 1.0D-04
  3635. Start time 186.6
  3636.  
  3637.  
  3638. iter nsub residual time
  3639. ---- ------ -------- ---------
  3640. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  3641. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  3642. 1 3 2.14D+00 196.6
  3643. 2 6 1.86D+00 205.2
  3644. 3 9 1.59D-01 213.9
  3645. 4 12 1.68D-02 225.5
  3646. 5 15 4.68D-04 234.9
  3647. 6 18 6.28D-05 244.4
  3648. Electric Dipole Response Matrix (nonzero elements):
  3649.  
  3650. 1 2 3
  3651. 1 11.0364 0.0000 0.0000
  3652. 2 0.0000 10.7148 0.0000
  3653. 3 0.0000 0.0000 10.7400
  3654.  
  3655. DFT Linear Response polarizability / au
  3656. Frequency = 0.0885590 / au
  3657. Wavelength = 514.4971488 / nm
  3658. X Y Z
  3659. -----------------------------------------------
  3660. X 11.0363948 0.0000000 0.0000000
  3661. Y 0.0000000 10.7148453 0.0000000
  3662. Z 0.0000000 0.0000000 10.7399839
  3663. -----------------------------------------------
  3664. Eigenvalues = 11.0363948 10.7148453 10.7399839
  3665. Isotropic = 10.8304080
  3666. Anisotropic = 0.3097463
  3667. -----------------------------------------------
  3668.  
  3669. Imaginary part:
  3670.  
  3671. 1 2 3
  3672. 1 0.1215 0.0000 0.0000
  3673. 2 0.0000 0.1910 0.0000
  3674. 3 0.0000 0.0000 0.1408
  3675.  
  3676. average: 10.8304080244247 + I 0.151090073986837
  3677.  
  3678. Magnetic Dipole Response Matrix (nonzero elements):
  3679. Optical rotation tensor Beta
  3680.  
  3681. 1 2 3
  3682. 1 0.0000 0.4213 0.0000
  3683. 2 0.7469 0.0000 0.0000
  3684. 3 0.0000 0.0000 0.0000
  3685.  
  3686. Imaginary part:
  3687.  
  3688. 1 2 3
  3689. 1 0.0000 0.0152 0.0000
  3690. 2 0.0555 0.0000 0.0000
  3691. 3 0.0000 0.0000 0.0000
  3692. average: 5.741073056714595E-012 + I 3.125787453284648E-013
  3693.  
  3694. Exiting AOResponse driver routine
  3695. Stepsize : 1.040753821702078E-002
  3696.  
  3697. 1591.50 REAL 0.834861
  3698. 1591.50 IMAGINARY 0.000549
  3699. 1591.50 TOTAL 0.835409
  3700.  
  3701. Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock
  3702. Writing modecounter= 1
  3703. (ii,rminfo(ii,1))=( 8, 0.00000000)
  3704. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-1
  3705. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-1
  3706. NWChem Property Module
  3707. ----------------------
  3708.  
  3709.  
  3710. TDDFT h2o BP86/aug-cc-pVTZ
  3711.  
  3712.  
  3713. NWChem DFT Module
  3714. -----------------
  3715.  
  3716.  
  3717. TDDFT h2o BP86/aug-cc-pVTZ
  3718.  
  3719.  
  3720. Caching 1-el integrals
  3721.  
  3722. General Information
  3723. -------------------
  3724. SCF calculation type: DFT
  3725. Wavefunction type: closed shell.
  3726. No. of atoms : 3
  3727. No. of electrons : 10
  3728. Alpha electrons : 5
  3729. Beta electrons : 5
  3730. Charge : 0
  3731. Spin multiplicity: 1
  3732. Use of symmetry is: off; symmetry adaption is: off
  3733. Maximum number of iterations: 30
  3734. This is a Direct SCF calculation.
  3735. AO basis - number of functions: 92
  3736. number of shells: 32
  3737. Convergence on energy requested: 1.00D-08
  3738. Convergence on density requested: 1.00D-05
  3739. Convergence on gradient requested: 5.00D-04
  3740.  
  3741. XC Information
  3742. --------------
  3743. Becke 1988 Exchange Functional 1.000
  3744. Perdew 1981 Correlation Functional 1.000 local
  3745. Perdew 1986 Correlation Functional 1.000 non-local
  3746.  
  3747. Grid Information
  3748. ----------------
  3749. Grid used for XC integration: fine
  3750. Radial quadrature: Mura-Knowles
  3751. Angular quadrature: Lebedev.
  3752. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  3753. --- ---------- --------- --------- ---------
  3754. O 0.60 70 10.0 590
  3755. H 0.35 60 13.0 590
  3756. Grid pruning is: on
  3757. Number of quadrature shells: 190
  3758. Spatial weights used: Erf1
  3759.  
  3760. Convergence Information
  3761. -----------------------
  3762. Convergence aids based upon iterative change in
  3763. total energy or number of iterations.
  3764. Levelshifting, if invoked, occurs when the
  3765. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  3766. DIIS, if invoked, will attempt to extrapolate
  3767. using up to (NFOCK): 10 stored Fock matrices.
  3768.  
  3769. Damping( 0%) Levelshifting(0.0) DIIS
  3770. --------------- ------------------- ---------------
  3771. dE on: start N/A start
  3772. dE off: 2 iters N/A 30 iters
  3773.  
  3774.  
  3775. Screening Tolerance Information
  3776. -------------------------------
  3777. Density screening/tol_rho: 1.00D-11
  3778. AO Gaussian exp screening on grid/accAOfunc: 18
  3779. CD Gaussian exp screening on grid/accCDfunc: 20
  3780. XC Gaussian exp screening on grid/accXCfunc: 20
  3781. Schwarz screening/accCoul: 1.00D-09
  3782.  
  3783.  
  3784. Loading old vectors from job with title :
  3785.  
  3786. TDDFT h2o BP86/aug-cc-pVTZ
  3787.  
  3788. Time after variat. SCF: 185.3
  3789. Time prior to 1st pass: 185.3
  3790.  
  3791. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  3792. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  3793. Max. records in memory = 12 Max. recs in file = 7245
  3794.  
  3795.  
  3796. Memory utilization after 1st SCF pass:
  3797. Heap Space remaining (MW): 12.96 12956396
  3798. Stack Space remaining (MW): 13.11 13106484
  3799.  
  3800. convergence iter energy DeltaE RMS-Dens Diis-err time
  3801. ---------------- ----- ----------------- --------- --------- --------- ------
  3802. d= 0,ls=0.0,diis 1 -76.4660590342 -8.55D+01 8.74D-05 1.03D-04 186.8
  3803. d= 0,ls=0.0,diis 2 -76.4660630776 -4.04D-06 3.95D-05 4.93D-05 187.9
  3804. d= 0,ls=0.0,diis 3 -76.4660636788 -6.01D-07 1.99D-05 4.30D-05 189.0
  3805. d= 0,ls=0.0,diis 4 -76.4660672312 -3.55D-06 1.07D-06 8.15D-08 190.1
  3806. d= 0,ls=0.0,diis 5 -76.4660672386 -7.39D-09 1.42D-07 1.78D-09 191.2
  3807.  
  3808.  
  3809. Total DFT energy = -76.466067238612
  3810. One electron energy = -122.699712463512
  3811. Coulomb energy = 46.514738396743
  3812. Exchange-Corr. energy = -9.308565634201
  3813. Nuclear repulsion energy = 9.027472462358
  3814.  
  3815. Numeric. integr. density = 10.000000023249
  3816.  
  3817. Total iterative time = 6.0s
  3818.  
  3819.  
  3820.  
  3821. DFT Final Molecular Orbital Analysis
  3822. ------------------------------------
  3823.  
  3824. Vector 1 Occ=2.000000D+00 E=-1.878236D+01
  3825. MO Center= 1.5D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  3826. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3827. ----- ------------ --------------- ----- ------------ ---------------
  3828. 1 0.973940 1 O s
  3829.  
  3830. Vector 2 Occ=2.000000D+00 E=-9.297150D-01
  3831. MO Center= 1.4D-08, 4.5D-11, -8.3D-02, r^2= 5.0D-01
  3832. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3833. ----- ------------ --------------- ----- ------------ ---------------
  3834. 2 0.483050 1 O s 4 0.282633 1 O s
  3835.  
  3836. Vector 3 Occ=2.000000D+00 E=-4.824867D-01
  3837. MO Center= -1.9D-08, -2.8D-11, -9.7D-02, r^2= 7.9D-01
  3838. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3839. ----- ------------ --------------- ----- ------------ ---------------
  3840. 9 0.325655 1 O px 6 0.300689 1 O px
  3841. 48 0.224764 2 H s 71 -0.224764 3 H s
  3842.  
  3843. Vector 4 Occ=2.000000D+00 E=-3.466572D-01
  3844. MO Center= -3.3D-09, -3.8D-10, 1.8D-01, r^2= 7.6D-01
  3845. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3846. ----- ------------ --------------- ----- ------------ ---------------
  3847. 11 0.359396 1 O pz 4 0.344066 1 O s
  3848. 8 0.319865 1 O pz 14 0.206641 1 O pz
  3849. 2 0.199838 1 O s 48 -0.175242 2 H s
  3850. 71 -0.175242 3 H s
  3851.  
  3852. Vector 5 Occ=2.000000D+00 E=-2.692823D-01
  3853. MO Center= 2.1D-09, -7.1D-11, 7.3D-02, r^2= 7.2D-01
  3854. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3855. ----- ------------ --------------- ----- ------------ ---------------
  3856. 10 0.428318 1 O py 7 0.365110 1 O py
  3857. 13 0.324945 1 O py
  3858.  
  3859. Vector 6 Occ=0.000000D+00 E=-3.282411D-02
  3860. MO Center= -9.5D-08, 2.1D-09, -7.7D-01, r^2= 7.2D+00
  3861. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3862. ----- ------------ --------------- ----- ------------ ---------------
  3863. 5 0.472480 1 O s 50 -0.459339 2 H s
  3864. 73 -0.459339 3 H s 4 0.363837 1 O s
  3865. 49 -0.352294 2 H s 72 -0.352294 3 H s
  3866. 14 -0.192354 1 O pz 2 0.151762 1 O s
  3867.  
  3868. Vector 7 Occ=0.000000D+00 E= 1.486863D-02
  3869. MO Center= 1.6D-07, 2.4D-10, -7.7D-01, r^2= 1.4D+01
  3870. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3871. ----- ------------ --------------- ----- ------------ ---------------
  3872. 50 2.612785 2 H s 73 -2.612784 3 H s
  3873. 49 0.797644 2 H s 72 -0.797644 3 H s
  3874. 15 -0.641757 1 O px 12 -0.340145 1 O px
  3875. 48 0.158073 2 H s 71 -0.158073 3 H s
  3876.  
  3877. Vector 8 Occ=0.000000D+00 E= 6.560367D-02
  3878. MO Center= -3.7D-07, 2.7D-09, -7.6D-02, r^2= 1.4D+01
  3879. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3880. ----- ------------ --------------- ----- ------------ ---------------
  3881. 5 5.361109 1 O s 49 -2.105246 2 H s
  3882. 72 -2.105246 3 H s 4 1.356311 1 O s
  3883. 17 -1.120185 1 O pz 50 -1.024270 2 H s
  3884. 73 -1.024270 3 H s 57 0.687048 2 H px
  3885. 80 -0.687048 3 H px 59 -0.543301 2 H pz
  3886.  
  3887. Vector 9 Occ=0.000000D+00 E= 9.425703D-02
  3888. MO Center= -1.8D-08, -5.9D-09, 3.5D-01, r^2= 7.1D+00
  3889. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3890. ----- ------------ --------------- ----- ------------ ---------------
  3891. 16 1.489326 1 O py 58 -0.305364 2 H py
  3892. 81 -0.305364 3 H py
  3893.  
  3894. Vector 10 Occ=0.000000D+00 E= 9.868887D-02
  3895. MO Center= -2.0D-06, 7.6D-09, 1.6D-01, r^2= 8.1D+00
  3896. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3897. ----- ------------ --------------- ----- ------------ ---------------
  3898. 17 1.468496 1 O pz 49 0.602168 2 H s
  3899. 72 0.602160 3 H s 50 -0.352186 2 H s
  3900. 73 -0.352196 3 H s 59 -0.298160 2 H pz
  3901. 82 -0.298163 3 H pz 57 0.273787 2 H px
  3902. 80 -0.273790 3 H px 4 0.245488 1 O s
  3903.  
  3904. Vector 11 Occ=0.000000D+00 E= 9.990159D-02
  3905. MO Center= 2.3D-06, 1.7D-10, -8.2D-01, r^2= 1.1D+01
  3906. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3907. ----- ------------ --------------- ----- ------------ ---------------
  3908. 50 2.881754 2 H s 73 -2.881753 3 H s
  3909. 49 2.074797 2 H s 72 -2.074798 3 H s
  3910. 15 -1.535126 1 O px 57 -0.916491 2 H px
  3911. 80 -0.916490 3 H px 59 0.901497 2 H pz
  3912. 82 -0.901496 3 H pz 12 -0.533037 1 O px
  3913.  
  3914. Vector 12 Occ=0.000000D+00 E= 1.475832D-01
  3915. MO Center= -4.0D-08, 1.7D-09, 6.4D-01, r^2= 8.8D+00
  3916. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3917. ----- ------------ --------------- ----- ------------ ---------------
  3918. 15 3.213223 1 O px 49 -2.851164 2 H s
  3919. 72 2.851164 3 H s 50 -2.161405 2 H s
  3920. 73 2.161405 3 H s 12 1.380977 1 O px
  3921. 48 -0.932200 2 H s 71 0.932200 3 H s
  3922. 31 0.575175 1 O d 1
  3923.  
  3924. Vector 13 Occ=0.000000D+00 E= 1.677140D-01
  3925. MO Center= 4.2D-08, -1.6D-09, -1.8D-01, r^2= 6.3D+00
  3926. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3927. ----- ------------ --------------- ----- ------------ ---------------
  3928. 5 3.441169 1 O s 49 -1.642382 2 H s
  3929. 72 -1.642382 3 H s 59 -0.988851 2 H pz
  3930. 82 -0.988851 3 H pz 57 -0.603966 2 H px
  3931. 80 0.603965 3 H px 17 0.459643 1 O pz
  3932. 4 0.436494 1 O s 30 -0.423487 1 O d 0
  3933.  
  3934. Vector 14 Occ=0.000000D+00 E= 1.909067D-01
  3935. MO Center= -5.0D-08, -1.8D-09, -5.1D-01, r^2= 5.9D+00
  3936. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3937. ----- ------------ --------------- ----- ------------ ---------------
  3938. 58 1.575048 2 H py 81 -1.575048 3 H py
  3939. 28 -0.469429 1 O d -2 55 0.227376 2 H py
  3940. 78 -0.227376 3 H py 65 -0.184073 2 H d -2
  3941. 88 -0.184073 3 H d -2 66 0.166287 2 H d -1
  3942. 89 -0.166287 3 H d -1
  3943.  
  3944. Vector 15 Occ=0.000000D+00 E= 2.136239D-01
  3945. MO Center= 4.3D-08, -6.2D-09, -2.7D-01, r^2= 6.4D+00
  3946. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3947. ----- ------------ --------------- ----- ------------ ---------------
  3948. 16 1.980112 1 O py 58 -1.716391 2 H py
  3949. 81 -1.716391 3 H py 13 1.474192 1 O py
  3950. 29 -0.393664 1 O d -1 55 -0.267900 2 H py
  3951. 78 -0.267900 3 H py 65 0.245788 2 H d -2
  3952. 88 -0.245788 3 H d -2
  3953.  
  3954. Vector 16 Occ=0.000000D+00 E= 2.154101D-01
  3955. MO Center= 2.1D-09, 1.5D-09, 2.4D-01, r^2= 6.8D+00
  3956. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3957. ----- ------------ --------------- ----- ------------ ---------------
  3958. 5 7.595202 1 O s 49 -3.859559 2 H s
  3959. 72 -3.859559 3 H s 17 -2.512168 1 O pz
  3960. 14 -1.990548 1 O pz 4 1.466831 1 O s
  3961. 48 -1.067113 2 H s 71 -1.067113 3 H s
  3962. 59 0.622426 2 H pz 82 0.622425 3 H pz
  3963.  
  3964. Vector 17 Occ=0.000000D+00 E= 3.077187D-01
  3965. MO Center= -2.0D-07, -7.2D-11, -3.1D-01, r^2= 8.0D+00
  3966. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3967. ----- ------------ --------------- ----- ------------ ---------------
  3968. 57 3.998121 2 H px 80 3.998123 3 H px
  3969. 15 -3.406526 1 O px 49 -3.095192 2 H s
  3970. 72 3.095196 3 H s 59 1.753364 2 H pz
  3971. 82 -1.753362 3 H pz 12 -1.192378 1 O px
  3972. 50 0.824265 2 H s 73 -0.824265 3 H s
  3973.  
  3974. Vector 18 Occ=0.000000D+00 E= 3.119028D-01
  3975. MO Center= -2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
  3976. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3977. ----- ------------ --------------- ----- ------------ ---------------
  3978. 5 8.655829 1 O s 49 -4.839445 2 H s
  3979. 72 -4.839455 3 H s 4 4.120182 1 O s
  3980. 57 2.083480 2 H px 80 -2.083482 3 H px
  3981. 59 -1.787812 2 H pz 82 -1.787817 3 H pz
  3982. 50 -0.750660 2 H s 73 -0.750664 3 H s
  3983.  
  3984. Vector 19 Occ=0.000000D+00 E= 3.237056D-01
  3985. MO Center= 2.3D-06, 5.8D-10, -9.1D-01, r^2= 7.4D+00
  3986. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3987. ----- ------------ --------------- ----- ------------ ---------------
  3988. 49 7.704376 2 H s 72 -7.704368 3 H s
  3989. 57 -2.976201 2 H px 80 -2.976198 3 H px
  3990. 59 2.150963 2 H pz 82 -2.150960 3 H pz
  3991. 50 2.005826 2 H s 73 -2.005824 3 H s
  3992. 15 -1.947015 1 O px 12 -1.650182 1 O px
  3993.  
  3994. Vector 20 Occ=0.000000D+00 E= 4.553521D-01
  3995. MO Center= -2.7D-09, 7.2D-10, 2.2D-01, r^2= 6.2D+00
  3996. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  3997. ----- ------------ --------------- ----- ------------ ---------------
  3998. 49 9.636232 2 H s 72 -9.636232 3 H s
  3999. 12 -3.599100 1 O px 15 -3.036050 1 O px
  4000. 57 -2.463404 2 H px 80 -2.463404 3 H px
  4001. 31 -1.944850 1 O d 1 48 1.887588 2 H s
  4002. 71 -1.887588 3 H s 50 1.499589 2 H s
  4003.  
  4004. Vector 21 Occ=0.000000D+00 E= 4.946298D-01
  4005. MO Center= -2.7D-08, 2.7D-11, -6.5D-01, r^2= 4.1D+00
  4006. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4007. ----- ------------ --------------- ----- ------------ ---------------
  4008. 5 6.974111 1 O s 49 -4.449492 2 H s
  4009. 72 -4.449492 3 H s 4 1.558069 1 O s
  4010. 32 1.185848 1 O d 2 59 -1.129889 2 H pz
  4011. 82 -1.129889 3 H pz 17 -0.936582 1 O pz
  4012. 30 -0.900654 1 O d 0 14 0.873020 1 O pz
  4013.  
  4014. Vector 22 Occ=0.000000D+00 E= 5.450087D-01
  4015. MO Center= -7.9D-09, 6.3D-10, 2.9D-01, r^2= 4.2D+00
  4016. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4017. ----- ------------ --------------- ----- ------------ ---------------
  4018. 5 3.178057 1 O s 49 -2.017077 2 H s
  4019. 72 -2.017078 3 H s 14 -1.957663 1 O pz
  4020. 17 -1.895047 1 O pz 30 1.610434 1 O d 0
  4021. 4 1.012696 1 O s 59 1.002180 2 H pz
  4022. 82 1.002179 3 H pz 57 0.620051 2 H px
  4023.  
  4024.  
  4025. center of mass
  4026. --------------
  4027. x = 0.00000000 y = 0.00000000 z = 0.10009567
  4028.  
  4029. moments of inertia (a.u.)
  4030. ------------------
  4031. 2.294928319106 0.000000000000 -0.000000111161
  4032. 0.000000000000 6.554085601829 0.000000000000
  4033. -0.000000111161 0.000000000000 4.259157282723
  4034.  
  4035. Multipole analysis of the density
  4036. ---------------------------------
  4037.  
  4038. L x y z total alpha beta nuclear
  4039. - - - - ----- ----- ---- -------
  4040. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4041.  
  4042. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  4043. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4044. 1 0 0 1 -0.711599 -0.357598 -0.357598 0.003596
  4045.  
  4046. 2 2 0 0 -3.360265 -3.793177 -3.793177 4.226088
  4047. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4048. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  4049. 2 0 2 0 -5.854192 -2.927096 -2.927096 0.000000
  4050. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4051. 2 0 0 2 -4.851744 -3.451499 -3.451499 2.051255
  4052.  
  4053. Entering AOResponse driver routine
  4054.  
  4055.  
  4056. --------------------------------------------------------------------------------
  4057.  
  4058. ****************
  4059. *** RESPONSE ***
  4060. ****************
  4061.  
  4062. Response module for NWChem and dynamic CPKS solver
  4063. developed by J. Autschbach and coworkers, SUNY Buffalo
  4064. The methodology used in this program is described in
  4065. J. Chem. Phys. 123 (2005), 114103
  4066. J. Chem. Phys. 122 (2005), 224115
  4067. J. Chem. Phys. 122 (2005), 074105
  4068. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  4069. Please cite this work in publications based on results
  4070. obtained with this code. Thank you!
  4071. For updated response module please acknowledge:
  4072. F. Aquino, Northwestern University, Schatz Rsrch Group
  4073. (version June 9th,2012)
  4074. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  4075.  
  4076. -----------------------------------------------
  4077. Solving response equations for perturbing field
  4078. -----------------------------------------------
  4079.  
  4080. number of frequencies: 1
  4081. frequency in a.u.: 0.8855900E-01
  4082. Perturbing field: electric
  4083. Using Dipole Length Gauge
  4084.  
  4085. Applying DAMPING constant of 0.007000 a.u.
  4086.  
  4087. Setting up CPKS
  4088. with frequency omega = 0.08855900 a.u.
  4089. and a damping of 0.00700000 a.u.
  4090.  
  4091.  
  4092. NWChem Dynamic CPHF Module
  4093. --------------------------
  4094.  
  4095.  
  4096. scftype = RHF
  4097. nclosed = 5
  4098. nopen = 0
  4099. variables = 1740
  4100. num. vecs = 3
  4101. tolerance = 1.0D-04
  4102. max. iter = 50
  4103.  
  4104. SCF residual: 1.540600463862569E-006
  4105.  
  4106.  
  4107. Iterative solution of linear equations
  4108. No. of variables 870
  4109. No. of equations 3
  4110. Maximum subspace 33
  4111. Convergence 1.0D-04
  4112. Start time 252.7
  4113.  
  4114.  
  4115. iter nsub residual time
  4116. ---- ------ -------- ---------
  4117. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  4118. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  4119. 1 3 2.15D+00 262.5
  4120. 2 6 1.87D+00 274.4
  4121. 3 9 1.60D-01 283.8
  4122. 4 12 1.72D-02 293.7
  4123. 5 15 4.73D-04 304.5
  4124. 6 18 6.32D-05 314.0
  4125. Electric Dipole Response Matrix (nonzero elements):
  4126.  
  4127. 1 2 3
  4128. 1 11.1280 0.0000 0.0000
  4129. 2 0.0000 10.7431 0.0000
  4130. 3 0.0000 0.0000 10.7877
  4131.  
  4132. DFT Linear Response polarizability / au
  4133. Frequency = 0.0885590 / au
  4134. Wavelength = 514.4971488 / nm
  4135. X Y Z
  4136. -----------------------------------------------
  4137. X 11.1279576 0.0000000 0.0000002
  4138. Y 0.0000000 10.7430984 0.0000000
  4139. Z 0.0000002 0.0000000 10.7876906
  4140. -----------------------------------------------
  4141. Eigenvalues = 11.1279576 10.7430984 10.7876906
  4142. Isotropic = 10.8862489
  4143. Anisotropic = 0.3646139
  4144. -----------------------------------------------
  4145.  
  4146. Imaginary part:
  4147.  
  4148. 1 2 3
  4149. 1 0.1229 0.0000 0.0000
  4150. 2 0.0000 0.1919 0.0000
  4151. 3 0.0000 0.0000 0.1420
  4152.  
  4153. average: 10.8862488651764 + I 0.152283452185855
  4154.  
  4155. Magnetic Dipole Response Matrix (nonzero elements):
  4156. Optical rotation tensor Beta
  4157.  
  4158. 1 2 3
  4159. 1 0.0000 0.4273 0.0000
  4160. 2 0.7787 0.0000 0.0000
  4161. 3 0.0000 0.0000 0.0000
  4162.  
  4163. Imaginary part:
  4164.  
  4165. 1 2 3
  4166. 1 0.0000 0.0156 0.0000
  4167. 2 0.0580 0.0000 0.0000
  4168. 3 0.0000 0.0000 0.0000
  4169. average: -9.100574952237800E-011 + I -4.844225207359661E-012
  4170.  
  4171. Exiting AOResponse driver routine
  4172. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-2
  4173. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0002-2
  4174. NWChem Property Module
  4175. ----------------------
  4176.  
  4177.  
  4178. TDDFT h2o BP86/aug-cc-pVTZ
  4179.  
  4180.  
  4181. NWChem DFT Module
  4182. -----------------
  4183.  
  4184.  
  4185. TDDFT h2o BP86/aug-cc-pVTZ
  4186.  
  4187.  
  4188. Caching 1-el integrals
  4189.  
  4190. General Information
  4191. -------------------
  4192. SCF calculation type: DFT
  4193. Wavefunction type: closed shell.
  4194. No. of atoms : 3
  4195. No. of electrons : 10
  4196. Alpha electrons : 5
  4197. Beta electrons : 5
  4198. Charge : 0
  4199. Spin multiplicity: 1
  4200. Use of symmetry is: off; symmetry adaption is: off
  4201. Maximum number of iterations: 30
  4202. This is a Direct SCF calculation.
  4203. AO basis - number of functions: 92
  4204. number of shells: 32
  4205. Convergence on energy requested: 1.00D-08
  4206. Convergence on density requested: 1.00D-05
  4207. Convergence on gradient requested: 5.00D-04
  4208.  
  4209. XC Information
  4210. --------------
  4211. Becke 1988 Exchange Functional 1.000
  4212. Perdew 1981 Correlation Functional 1.000 local
  4213. Perdew 1986 Correlation Functional 1.000 non-local
  4214.  
  4215. Grid Information
  4216. ----------------
  4217. Grid used for XC integration: fine
  4218. Radial quadrature: Mura-Knowles
  4219. Angular quadrature: Lebedev.
  4220. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  4221. --- ---------- --------- --------- ---------
  4222. O 0.60 70 10.0 590
  4223. H 0.35 60 13.0 590
  4224. Grid pruning is: on
  4225. Number of quadrature shells: 190
  4226. Spatial weights used: Erf1
  4227.  
  4228. Convergence Information
  4229. -----------------------
  4230. Convergence aids based upon iterative change in
  4231. total energy or number of iterations.
  4232. Levelshifting, if invoked, occurs when the
  4233. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  4234. DIIS, if invoked, will attempt to extrapolate
  4235. using up to (NFOCK): 10 stored Fock matrices.
  4236.  
  4237. Damping( 0%) Levelshifting(0.0) DIIS
  4238. --------------- ------------------- ---------------
  4239. dE on: start N/A start
  4240. dE off: 2 iters N/A 30 iters
  4241.  
  4242.  
  4243. Screening Tolerance Information
  4244. -------------------------------
  4245. Density screening/tol_rho: 1.00D-11
  4246. AO Gaussian exp screening on grid/accAOfunc: 18
  4247. CD Gaussian exp screening on grid/accCDfunc: 20
  4248. XC Gaussian exp screening on grid/accXCfunc: 20
  4249. Schwarz screening/accCoul: 1.00D-09
  4250.  
  4251.  
  4252. Loading old vectors from job with title :
  4253.  
  4254. TDDFT h2o BP86/aug-cc-pVTZ
  4255.  
  4256. Time after variat. SCF: 234.2
  4257. Time prior to 1st pass: 234.2
  4258.  
  4259. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  4260. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  4261. Max. records in memory = 12 Max. recs in file = 7245
  4262.  
  4263.  
  4264. Memory utilization after 1st SCF pass:
  4265. Heap Space remaining (MW): 12.96 12956396
  4266. Stack Space remaining (MW): 13.11 13106484
  4267.  
  4268. convergence iter energy DeltaE RMS-Dens Diis-err time
  4269. ---------------- ----- ----------------- --------- --------- --------- ------
  4270. d= 0,ls=0.0,diis 1 -76.4660352745 -8.56D+01 1.91D-04 3.88D-04 235.3
  4271. d= 0,ls=0.0,diis 2 -76.4660536580 -1.84D-05 6.97D-05 1.52D-04 236.3
  4272. d= 0,ls=0.0,diis 3 -76.4660545356 -8.78D-07 3.79D-05 1.44D-04 237.4
  4273. d= 0,ls=0.0,diis 4 -76.4660663444 -1.18D-05 3.42D-06 9.69D-07 238.5
  4274. d= 0,ls=0.0,diis 5 -76.4660664315 -8.71D-08 3.12D-07 8.15D-09 239.4
  4275. d= 0,ls=0.0,diis 6 -76.4660664323 -8.02D-10 1.07D-08 6.11D-12 240.4
  4276.  
  4277.  
  4278. Total DFT energy = -76.466066432312
  4279. One electron energy = -122.825891104185
  4280. Coulomb energy = 46.576999976696
  4281. Exchange-Corr. energy = -9.315692437600
  4282. Nuclear repulsion energy = 9.098517132777
  4283.  
  4284. Numeric. integr. density = 9.999999987811
  4285.  
  4286. Total iterative time = 6.3s
  4287.  
  4288.  
  4289.  
  4290. DFT Final Molecular Orbital Analysis
  4291. ------------------------------------
  4292.  
  4293. Vector 1 Occ=2.000000D+00 E=-1.878117D+01
  4294. MO Center= -1.7D-09, 2.0D-13, 1.2D-01, r^2= 1.5D-02
  4295. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4296. ----- ------------ --------------- ----- ------------ ---------------
  4297. 1 0.974126 1 O s
  4298.  
  4299. Vector 2 Occ=2.000000D+00 E=-9.328116D-01
  4300. MO Center= -1.5D-08, 4.6D-11, -8.5D-02, r^2= 5.0D-01
  4301. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4302. ----- ------------ --------------- ----- ------------ ---------------
  4303. 2 0.481996 1 O s 4 0.278712 1 O s
  4304.  
  4305. Vector 3 Occ=2.000000D+00 E=-4.850320D-01
  4306. MO Center= 1.9D-08, -2.8D-11, -9.6D-02, r^2= 7.8D-01
  4307. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4308. ----- ------------ --------------- ----- ------------ ---------------
  4309. 9 0.324585 1 O px 6 0.301349 1 O px
  4310. 48 0.227785 2 H s 71 -0.227785 3 H s
  4311.  
  4312. Vector 4 Occ=2.000000D+00 E=-3.471111D-01
  4313. MO Center= 2.5D-09, -3.8D-10, 1.8D-01, r^2= 7.5D-01
  4314. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4315. ----- ------------ --------------- ----- ------------ ---------------
  4316. 11 0.359461 1 O pz 4 0.346460 1 O s
  4317. 8 0.320269 1 O pz 14 0.205423 1 O pz
  4318. 2 0.200647 1 O s 48 -0.175627 2 H s
  4319. 71 -0.175627 3 H s
  4320.  
  4321. Vector 5 Occ=2.000000D+00 E=-2.698670D-01
  4322. MO Center= -2.5D-09, -6.5D-11, 7.2D-02, r^2= 7.2D-01
  4323. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4324. ----- ------------ --------------- ----- ------------ ---------------
  4325. 10 0.428130 1 O py 7 0.365006 1 O py
  4326. 13 0.323786 1 O py
  4327.  
  4328. Vector 6 Occ=0.000000D+00 E=-3.192599D-02
  4329. MO Center= 1.0D-07, 2.2D-09, -7.7D-01, r^2= 7.3D+00
  4330. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4331. ----- ------------ --------------- ----- ------------ ---------------
  4332. 5 0.490310 1 O s 50 -0.466520 2 H s
  4333. 73 -0.466520 3 H s 4 0.368620 1 O s
  4334. 49 -0.355547 2 H s 72 -0.355547 3 H s
  4335. 14 -0.191102 1 O pz 2 0.150132 1 O s
  4336.  
  4337. Vector 7 Occ=0.000000D+00 E= 1.531706D-02
  4338. MO Center= -1.7D-07, 2.4D-10, -7.6D-01, r^2= 1.5D+01
  4339. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4340. ----- ------------ --------------- ----- ------------ ---------------
  4341. 50 2.653376 2 H s 73 -2.653376 3 H s
  4342. 49 0.812445 2 H s 72 -0.812445 3 H s
  4343. 15 -0.649808 1 O px 12 -0.343894 1 O px
  4344. 48 0.159881 2 H s 71 -0.159881 3 H s
  4345.  
  4346. Vector 8 Occ=0.000000D+00 E= 6.632493D-02
  4347. MO Center= 3.6D-07, 2.8D-09, -5.7D-02, r^2= 1.4D+01
  4348. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4349. ----- ------------ --------------- ----- ------------ ---------------
  4350. 5 5.420793 1 O s 49 -2.144488 2 H s
  4351. 72 -2.144487 3 H s 4 1.378721 1 O s
  4352. 17 -1.145413 1 O pz 50 -1.020153 2 H s
  4353. 73 -1.020153 3 H s 57 0.684764 2 H px
  4354. 80 -0.684764 3 H px 59 -0.541657 2 H pz
  4355.  
  4356. Vector 9 Occ=0.000000D+00 E= 9.413586D-02
  4357. MO Center= 2.2D-08, -5.4D-09, 3.5D-01, r^2= 7.1D+00
  4358. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4359. ----- ------------ --------------- ----- ------------ ---------------
  4360. 16 1.498961 1 O py 58 -0.313581 2 H py
  4361. 81 -0.313581 3 H py
  4362.  
  4363. Vector 10 Occ=0.000000D+00 E= 9.906081D-02
  4364. MO Center= 1.0D-06, 6.9D-09, 1.6D-01, r^2= 8.2D+00
  4365. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4366. ----- ------------ --------------- ----- ------------ ---------------
  4367. 17 1.451837 1 O pz 49 0.531337 2 H s
  4368. 72 0.531341 3 H s 50 -0.371409 2 H s
  4369. 73 -0.371404 3 H s 5 0.357192 1 O s
  4370. 59 -0.323540 2 H pz 82 -0.323538 3 H pz
  4371. 4 0.294113 1 O s 57 0.293466 2 H px
  4372.  
  4373. Vector 11 Occ=0.000000D+00 E= 1.017117D-01
  4374. MO Center= -1.3D-06, 2.0D-10, -8.2D-01, r^2= 1.1D+01
  4375. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4376. ----- ------------ --------------- ----- ------------ ---------------
  4377. 50 2.928863 2 H s 73 -2.928864 3 H s
  4378. 49 2.181498 2 H s 72 -2.181498 3 H s
  4379. 15 -1.597393 1 O px 57 -0.932761 2 H px
  4380. 80 -0.932762 3 H px 59 0.921501 2 H pz
  4381. 82 -0.921501 3 H pz 12 -0.564659 1 O px
  4382.  
  4383. Vector 12 Occ=0.000000D+00 E= 1.479442D-01
  4384. MO Center= 3.1D-08, 1.6D-09, 6.4D-01, r^2= 8.7D+00
  4385. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4386. ----- ------------ --------------- ----- ------------ ---------------
  4387. 15 3.198339 1 O px 49 -2.814055 2 H s
  4388. 72 2.814055 3 H s 50 -2.135815 2 H s
  4389. 73 2.135815 3 H s 12 1.398406 1 O px
  4390. 48 -0.948500 2 H s 71 0.948500 3 H s
  4391. 31 0.583704 1 O d 1
  4392.  
  4393. Vector 13 Occ=0.000000D+00 E= 1.683194D-01
  4394. MO Center= -4.0D-08, -1.5D-09, -1.9D-01, r^2= 6.2D+00
  4395. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4396. ----- ------------ --------------- ----- ------------ ---------------
  4397. 5 3.435579 1 O s 49 -1.652053 2 H s
  4398. 72 -1.652052 3 H s 59 -0.986283 2 H pz
  4399. 82 -0.986283 3 H pz 57 -0.620130 2 H px
  4400. 80 0.620131 3 H px 17 0.456667 1 O pz
  4401. 4 0.448832 1 O s 30 -0.424578 1 O d 0
  4402.  
  4403. Vector 14 Occ=0.000000D+00 E= 1.912512D-01
  4404. MO Center= 4.8D-08, -1.8D-09, -5.0D-01, r^2= 5.9D+00
  4405. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4406. ----- ------------ --------------- ----- ------------ ---------------
  4407. 58 1.589710 2 H py 81 -1.589710 3 H py
  4408. 28 -0.474229 1 O d -2 55 0.233758 2 H py
  4409. 78 -0.233758 3 H py 65 -0.186303 2 H d -2
  4410. 88 -0.186303 3 H d -2 66 0.167836 2 H d -1
  4411. 89 -0.167836 3 H d -1
  4412.  
  4413. Vector 15 Occ=0.000000D+00 E= 2.140946D-01
  4414. MO Center= -4.5D-08, -5.4D-09, -2.7D-01, r^2= 6.4D+00
  4415. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4416. ----- ------------ --------------- ----- ------------ ---------------
  4417. 16 1.988322 1 O py 58 -1.728166 2 H py
  4418. 81 -1.728166 3 H py 13 1.503687 1 O py
  4419. 29 -0.397258 1 O d -1 55 -0.275962 2 H py
  4420. 78 -0.275963 3 H py 65 0.248222 2 H d -2
  4421. 88 -0.248222 3 H d -2
  4422.  
  4423. Vector 16 Occ=0.000000D+00 E= 2.160274D-01
  4424. MO Center= -8.9D-09, 7.7D-10, 2.3D-01, r^2= 6.8D+00
  4425. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4426. ----- ------------ --------------- ----- ------------ ---------------
  4427. 5 7.564013 1 O s 49 -3.847395 2 H s
  4428. 72 -3.847396 3 H s 17 -2.514740 1 O pz
  4429. 14 -2.014303 1 O pz 4 1.481419 1 O s
  4430. 48 -1.089669 2 H s 71 -1.089669 3 H s
  4431. 59 0.646125 2 H pz 82 0.646125 3 H pz
  4432.  
  4433. Vector 17 Occ=0.000000D+00 E= 3.082837D-01
  4434. MO Center= 1.6D-07, -6.9D-11, -3.1D-01, r^2= 8.0D+00
  4435. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4436. ----- ------------ --------------- ----- ------------ ---------------
  4437. 57 4.062859 2 H px 80 4.062858 3 H px
  4438. 15 -3.436123 1 O px 49 -3.223227 2 H s
  4439. 72 3.223223 3 H s 59 1.774024 2 H pz
  4440. 82 -1.774026 3 H pz 12 -1.204967 1 O px
  4441. 50 0.847849 2 H s 73 -0.847849 3 H s
  4442.  
  4443. Vector 18 Occ=0.000000D+00 E= 3.136665D-01
  4444. MO Center= 2.2D-06, 2.8D-10, -8.2D-01, r^2= 8.0D+00
  4445. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4446. ----- ------------ --------------- ----- ------------ ---------------
  4447. 5 8.783157 1 O s 49 -4.927783 2 H s
  4448. 72 -4.927773 3 H s 4 4.156118 1 O s
  4449. 57 2.089325 2 H px 80 -2.089323 3 H px
  4450. 59 -1.794476 2 H pz 82 -1.794471 3 H pz
  4451. 50 -0.753514 2 H s 73 -0.753510 3 H s
  4452.  
  4453. Vector 19 Occ=0.000000D+00 E= 3.259142D-01
  4454. MO Center= -2.3D-06, 5.8D-10, -9.0D-01, r^2= 7.4D+00
  4455. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4456. ----- ------------ --------------- ----- ------------ ---------------
  4457. 49 7.929873 2 H s 72 -7.929881 3 H s
  4458. 57 -3.033032 2 H px 80 -3.033035 3 H px
  4459. 59 2.164834 2 H pz 82 -2.164837 3 H pz
  4460. 50 2.024267 2 H s 73 -2.024268 3 H s
  4461. 15 -1.968237 1 O px 12 -1.666110 1 O px
  4462.  
  4463. Vector 20 Occ=0.000000D+00 E= 4.551469D-01
  4464. MO Center= 9.5D-09, 7.1D-10, 2.3D-01, r^2= 6.2D+00
  4465. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4466. ----- ------------ --------------- ----- ------------ ---------------
  4467. 49 9.704769 2 H s 72 -9.704769 3 H s
  4468. 12 -3.657291 1 O px 15 -3.025144 1 O px
  4469. 57 -2.459435 2 H px 80 -2.459435 3 H px
  4470. 31 -1.977066 1 O d 1 48 1.955303 2 H s
  4471. 71 -1.955303 3 H s 50 1.499477 2 H s
  4472.  
  4473. Vector 21 Occ=0.000000D+00 E= 4.954442D-01
  4474. MO Center= 2.3D-08, 3.0D-11, -6.4D-01, r^2= 4.1D+00
  4475. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4476. ----- ------------ --------------- ----- ------------ ---------------
  4477. 5 6.917532 1 O s 49 -4.407506 2 H s
  4478. 72 -4.407506 3 H s 4 1.589217 1 O s
  4479. 32 1.204386 1 O d 2 59 -1.112248 2 H pz
  4480. 82 -1.112248 3 H pz 17 -0.923616 1 O pz
  4481. 30 -0.896764 1 O d 0 14 0.862375 1 O pz
  4482.  
  4483. Vector 22 Occ=0.000000D+00 E= 5.451385D-01
  4484. MO Center= 1.1D-08, 6.4D-10, 2.9D-01, r^2= 4.2D+00
  4485. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4486. ----- ------------ --------------- ----- ------------ ---------------
  4487. 5 3.088843 1 O s 14 -1.952695 1 O pz
  4488. 49 -1.957809 2 H s 72 -1.957808 3 H s
  4489. 17 -1.886780 1 O pz 30 1.609057 1 O d 0
  4490. 59 1.021875 2 H pz 82 1.021875 3 H pz
  4491. 4 0.961424 1 O s 57 0.601513 2 H px
  4492.  
  4493.  
  4494. center of mass
  4495. --------------
  4496. x = 0.00000000 y = 0.00000000 z = 0.10009567
  4497.  
  4498. moments of inertia (a.u.)
  4499. ------------------
  4500. 2.259902915757 0.000000000000 0.000000111949
  4501. 0.000000000000 6.452092120954 0.000000000000
  4502. 0.000000111949 0.000000000000 4.192189205197
  4503.  
  4504. Multipole analysis of the density
  4505. ---------------------------------
  4506.  
  4507. L x y z total alpha beta nuclear
  4508. - - - - ----- ----- ---- -------
  4509. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4510.  
  4511. 1 1 0 0 0.000000 0.000000 0.000000 0.000000
  4512. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4513. 1 0 0 1 -0.710774 -0.361005 -0.361005 0.011236
  4514.  
  4515. 2 2 0 0 -3.370678 -3.765159 -3.765159 4.159640
  4516. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4517. 2 1 0 1 0.000000 0.000000 0.000000 0.000000
  4518. 2 0 2 0 -5.840782 -2.920391 -2.920391 0.000000
  4519. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4520. 2 0 0 2 -4.848494 -3.434227 -3.434227 2.019960
  4521.  
  4522. Entering AOResponse driver routine
  4523.  
  4524.  
  4525. --------------------------------------------------------------------------------
  4526.  
  4527. ****************
  4528. *** RESPONSE ***
  4529. ****************
  4530.  
  4531. Response module for NWChem and dynamic CPKS solver
  4532. developed by J. Autschbach and coworkers, SUNY Buffalo
  4533. The methodology used in this program is described in
  4534. J. Chem. Phys. 123 (2005), 114103
  4535. J. Chem. Phys. 122 (2005), 224115
  4536. J. Chem. Phys. 122 (2005), 074105
  4537. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  4538. Please cite this work in publications based on results
  4539. obtained with this code. Thank you!
  4540. For updated response module please acknowledge:
  4541. F. Aquino, Northwestern University, Schatz Rsrch Group
  4542. (version June 9th,2012)
  4543. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  4544.  
  4545. -----------------------------------------------
  4546. Solving response equations for perturbing field
  4547. -----------------------------------------------
  4548.  
  4549. number of frequencies: 1
  4550. frequency in a.u.: 0.8855900E-01
  4551. Perturbing field: electric
  4552. Using Dipole Length Gauge
  4553.  
  4554. Applying DAMPING constant of 0.007000 a.u.
  4555.  
  4556. Setting up CPKS
  4557. with frequency omega = 0.08855900 a.u.
  4558. and a damping of 0.00700000 a.u.
  4559.  
  4560.  
  4561. NWChem Dynamic CPHF Module
  4562. --------------------------
  4563.  
  4564.  
  4565. scftype = RHF
  4566. nclosed = 5
  4567. nopen = 0
  4568. variables = 1740
  4569. num. vecs = 3
  4570. tolerance = 1.0D-04
  4571. max. iter = 50
  4572.  
  4573. SCF residual: 1.848828471317094E-007
  4574.  
  4575.  
  4576. Iterative solution of linear equations
  4577. No. of variables 870
  4578. No. of equations 3
  4579. Maximum subspace 33
  4580. Convergence 1.0D-04
  4581. Start time 323.1
  4582.  
  4583.  
  4584. iter nsub residual time
  4585. ---- ------ -------- ---------
  4586. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  4587. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  4588. 1 3 2.10D+00 333.4
  4589. 2 6 1.84D+00 343.3
  4590. 3 9 1.58D-01 353.4
  4591. 4 12 1.59D-02 363.1
  4592. 5 15 4.57D-04 372.9
  4593. 6 18 6.20D-05 382.3
  4594. Electric Dipole Response Matrix (nonzero elements):
  4595.  
  4596. 1 2 3
  4597. 1 10.9610 0.0000 0.0000
  4598. 2 0.0000 10.6871 0.0000
  4599. 3 0.0000 0.0000 10.6787
  4600.  
  4601. DFT Linear Response polarizability / au
  4602. Frequency = 0.0885590 / au
  4603. Wavelength = 514.4971488 / nm
  4604. X Y Z
  4605. -----------------------------------------------
  4606. X 10.9609968 0.0000000 -0.0000002
  4607. Y 0.0000000 10.6870849 0.0000000
  4608. Z -0.0000002 0.0000000 10.6786594
  4609. -----------------------------------------------
  4610. Eigenvalues = 10.9609968 10.6870849 10.6786594
  4611. Isotropic = 10.7755804
  4612. Anisotropic = 0.2782204
  4613. -----------------------------------------------
  4614.  
  4615. Imaginary part:
  4616.  
  4617. 1 2 3
  4618. 1 0.1203 0.0000 0.0000
  4619. 2 0.0000 0.1901 0.0000
  4620. 3 0.0000 0.0000 0.1400
  4621.  
  4622. average: 10.7755803675108 + I 0.150109917531141
  4623.  
  4624. Magnetic Dipole Response Matrix (nonzero elements):
  4625. Optical rotation tensor Beta
  4626.  
  4627. 1 2 3
  4628. 1 0.0000 0.4292 0.0000
  4629. 2 0.7050 0.0000 0.0000
  4630. 3 0.0000 0.0000 0.0000
  4631.  
  4632. Imaginary part:
  4633.  
  4634. 1 2 3
  4635. 1 0.0000 0.0153 0.0000
  4636. 2 0.0527 0.0000 0.0000
  4637. 3 0.0000 0.0000 0.0000
  4638. average: -8.989191951370877E-011 + I -4.826458870561861E-012
  4639.  
  4640. Exiting AOResponse driver routine
  4641. Stepsize : 1.022109686160916E-002
  4642.  
  4643. 3680.21 REAL 115.555937
  4644. 3680.21 IMAGINARY 0.040682
  4645. 3680.21 TOTAL 115.596619
  4646.  
  4647. Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock
  4648. Writing modecounter= 2
  4649. (ii,rminfo(ii,1))=( 9, 0.00000000)
  4650. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-1
  4651. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-1
  4652. NWChem Property Module
  4653. ----------------------
  4654.  
  4655.  
  4656. TDDFT h2o BP86/aug-cc-pVTZ
  4657.  
  4658.  
  4659. NWChem DFT Module
  4660. -----------------
  4661.  
  4662.  
  4663. TDDFT h2o BP86/aug-cc-pVTZ
  4664.  
  4665.  
  4666. Caching 1-el integrals
  4667.  
  4668. General Information
  4669. -------------------
  4670. SCF calculation type: DFT
  4671. Wavefunction type: closed shell.
  4672. No. of atoms : 3
  4673. No. of electrons : 10
  4674. Alpha electrons : 5
  4675. Beta electrons : 5
  4676. Charge : 0
  4677. Spin multiplicity: 1
  4678. Use of symmetry is: off; symmetry adaption is: off
  4679. Maximum number of iterations: 30
  4680. This is a Direct SCF calculation.
  4681. AO basis - number of functions: 92
  4682. number of shells: 32
  4683. Convergence on energy requested: 1.00D-08
  4684. Convergence on density requested: 1.00D-05
  4685. Convergence on gradient requested: 5.00D-04
  4686.  
  4687. XC Information
  4688. --------------
  4689. Becke 1988 Exchange Functional 1.000
  4690. Perdew 1981 Correlation Functional 1.000 local
  4691. Perdew 1986 Correlation Functional 1.000 non-local
  4692.  
  4693. Grid Information
  4694. ----------------
  4695. Grid used for XC integration: fine
  4696. Radial quadrature: Mura-Knowles
  4697. Angular quadrature: Lebedev.
  4698. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  4699. --- ---------- --------- --------- ---------
  4700. O 0.60 70 10.0 590
  4701. H 0.35 60 13.0 590
  4702. Grid pruning is: on
  4703. Number of quadrature shells: 190
  4704. Spatial weights used: Erf1
  4705.  
  4706. Convergence Information
  4707. -----------------------
  4708. Convergence aids based upon iterative change in
  4709. total energy or number of iterations.
  4710. Levelshifting, if invoked, occurs when the
  4711. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  4712. DIIS, if invoked, will attempt to extrapolate
  4713. using up to (NFOCK): 10 stored Fock matrices.
  4714.  
  4715. Damping( 0%) Levelshifting(0.0) DIIS
  4716. --------------- ------------------- ---------------
  4717. dE on: start N/A start
  4718. dE off: 2 iters N/A 30 iters
  4719.  
  4720.  
  4721. Screening Tolerance Information
  4722. -------------------------------
  4723. Density screening/tol_rho: 1.00D-11
  4724. AO Gaussian exp screening on grid/accAOfunc: 18
  4725. CD Gaussian exp screening on grid/accCDfunc: 20
  4726. XC Gaussian exp screening on grid/accXCfunc: 20
  4727. Schwarz screening/accCoul: 1.00D-09
  4728.  
  4729.  
  4730. Loading old vectors from job with title :
  4731.  
  4732. TDDFT h2o BP86/aug-cc-pVTZ
  4733.  
  4734. Time after variat. SCF: 286.1
  4735. Time prior to 1st pass: 286.1
  4736.  
  4737. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  4738. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  4739. Max. records in memory = 12 Max. recs in file = 7245
  4740.  
  4741.  
  4742. Memory utilization after 1st SCF pass:
  4743. Heap Space remaining (MW): 12.96 12956396
  4744. Stack Space remaining (MW): 13.11 13106484
  4745.  
  4746. convergence iter energy DeltaE RMS-Dens Diis-err time
  4747. ---------------- ----- ----------------- --------- --------- --------- ------
  4748. d= 0,ls=0.0,diis 1 -76.4660494347 -8.55D+01 1.38D-04 2.00D-04 287.2
  4749. d= 0,ls=0.0,diis 2 -76.4660616355 -1.22D-05 4.09D-05 4.35D-05 288.3
  4750. d= 0,ls=0.0,diis 3 -76.4660608151 8.20D-07 2.40D-05 5.41D-05 289.4
  4751. d= 0,ls=0.0,diis 4 -76.4660652308 -4.42D-06 4.04D-06 1.05D-06 290.4
  4752. d= 0,ls=0.0,diis 5 -76.4660653284 -9.76D-08 4.45D-07 9.05D-09 291.5
  4753. d= 0,ls=0.0,diis 6 -76.4660653294 -9.98D-10 6.07D-08 2.78D-10 292.6
  4754.  
  4755.  
  4756. Total DFT energy = -76.466065329398
  4757. One electron energy = -122.762769199443
  4758. Coulomb energy = 46.545837194126
  4759. Exchange-Corr. energy = -9.312125549415
  4760. Nuclear repulsion energy = 9.062992225334
  4761.  
  4762. Numeric. integr. density = 10.000000004434
  4763.  
  4764. Total iterative time = 6.5s
  4765.  
  4766.  
  4767.  
  4768. DFT Final Molecular Orbital Analysis
  4769. ------------------------------------
  4770.  
  4771. Vector 1 Occ=2.000000D+00 E=-1.878176D+01
  4772. MO Center= -3.6D-04, -2.5D-17, 1.2D-01, r^2= 1.5D-02
  4773. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4774. ----- ------------ --------------- ----- ------------ ---------------
  4775. 1 0.974034 1 O s
  4776.  
  4777. Vector 2 Occ=2.000000D+00 E=-9.312679D-01
  4778. MO Center= -3.1D-03, -2.8D-15, -8.4D-02, r^2= 5.0D-01
  4779. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4780. ----- ------------ --------------- ----- ------------ ---------------
  4781. 2 0.482516 1 O s 4 0.280645 1 O s
  4782.  
  4783. Vector 3 Occ=2.000000D+00 E=-4.837544D-01
  4784. MO Center= 4.2D-03, 2.1D-15, -9.6D-02, r^2= 7.8D-01
  4785. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4786. ----- ------------ --------------- ----- ------------ ---------------
  4787. 9 0.325125 1 O px 6 0.301016 1 O px
  4788. 71 -0.227636 3 H s 48 0.224884 2 H s
  4789.  
  4790. Vector 4 Occ=2.000000D+00 E=-3.468832D-01
  4791. MO Center= 6.4D-04, -1.5D-14, 1.8D-01, r^2= 7.5D-01
  4792. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4793. ----- ------------ --------------- ----- ------------ ---------------
  4794. 11 0.359427 1 O pz 4 0.345274 1 O s
  4795. 8 0.320067 1 O pz 14 0.206029 1 O pz
  4796. 2 0.200243 1 O s 48 -0.175069 2 H s
  4797. 71 -0.175809 3 H s
  4798.  
  4799. Vector 5 Occ=2.000000D+00 E=-2.695741D-01
  4800. MO Center= -5.1D-04, 9.2D-15, 7.3D-02, r^2= 7.2D-01
  4801. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4802. ----- ------------ --------------- ----- ------------ ---------------
  4803. 10 0.428224 1 O py 7 0.365058 1 O py
  4804. 13 0.324364 1 O py
  4805.  
  4806. Vector 6 Occ=0.000000D+00 E=-3.237868D-02
  4807. MO Center= 2.2D-02, -2.0D-14, -7.7D-01, r^2= 7.3D+00
  4808. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4809. ----- ------------ --------------- ----- ------------ ---------------
  4810. 5 0.481225 1 O s 50 -0.470821 2 H s
  4811. 73 -0.454915 3 H s 4 0.366168 1 O s
  4812. 49 -0.356203 2 H s 72 -0.351537 3 H s
  4813. 14 -0.191714 1 O pz 2 0.150950 1 O s
  4814.  
  4815. Vector 7 Occ=0.000000D+00 E= 1.509528D-02
  4816. MO Center= -3.1D-02, 8.7D-14, -7.7D-01, r^2= 1.5D+01
  4817. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4818. ----- ------------ --------------- ----- ------------ ---------------
  4819. 73 -2.641516 3 H s 50 2.624495 2 H s
  4820. 72 -0.813631 3 H s 49 0.796412 2 H s
  4821. 15 -0.645763 1 O px 12 -0.341999 1 O px
  4822. 71 -0.160679 3 H s 48 0.157262 2 H s
  4823.  
  4824. Vector 8 Occ=0.000000D+00 E= 6.595381D-02
  4825. MO Center= 6.7D-02, -7.9D-14, -6.7D-02, r^2= 1.4D+01
  4826. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4827. ----- ------------ --------------- ----- ------------ ---------------
  4828. 5 5.389549 1 O s 49 -2.131265 2 H s
  4829. 72 -2.116936 3 H s 4 1.367328 1 O s
  4830. 17 -1.132181 1 O pz 50 -1.072448 2 H s
  4831. 73 -0.971856 3 H s 57 0.696342 2 H px
  4832. 80 -0.675390 3 H px 59 -0.554273 2 H pz
  4833.  
  4834. Vector 9 Occ=0.000000D+00 E= 9.419621D-02
  4835. MO Center= 4.3D-03, 1.4D-13, 3.5D-01, r^2= 7.1D+00
  4836. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4837. ----- ------------ --------------- ----- ------------ ---------------
  4838. 16 1.494148 1 O py 81 -0.314656 3 H py
  4839. 58 -0.304297 2 H py
  4840.  
  4841. Vector 10 Occ=0.000000D+00 E= 9.877945D-02
  4842. MO Center= 2.3D-01, -4.0D-13, 1.2D-01, r^2= 8.3D+00
  4843. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4844. ----- ------------ --------------- ----- ------------ ---------------
  4845. 17 1.432846 1 O pz 72 0.995204 3 H s
  4846. 50 -0.951918 2 H s 59 -0.483048 2 H pz
  4847. 57 0.461263 2 H px 15 0.319580 1 O px
  4848. 4 0.253737 1 O s 73 0.253986 3 H s
  4849. 5 0.236774 1 O s 14 -0.221702 1 O pz
  4850.  
  4851. Vector 11 Occ=0.000000D+00 E= 1.009127D-01
  4852. MO Center= -2.9D-01, 5.9D-14, -7.8D-01, r^2= 1.1D+01
  4853. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4854. ----- ------------ --------------- ----- ------------ ---------------
  4855. 73 -2.938221 3 H s 50 2.744448 2 H s
  4856. 49 2.133492 2 H s 72 -2.036688 3 H s
  4857. 15 -1.532943 1 O px 80 -0.980172 3 H px
  4858. 82 -0.974367 3 H pz 57 -0.830662 2 H px
  4859. 59 0.811510 2 H pz 12 -0.537905 1 O px
  4860.  
  4861. Vector 12 Occ=0.000000D+00 E= 1.477604D-01
  4862. MO Center= 1.0D-02, -1.1D-13, 6.4D-01, r^2= 8.7D+00
  4863. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4864. ----- ------------ --------------- ----- ------------ ---------------
  4865. 15 3.206024 1 O px 49 -2.863025 2 H s
  4866. 72 2.802935 3 H s 50 -2.155694 2 H s
  4867. 73 2.142271 3 H s 12 1.389647 1 O px
  4868. 48 -0.939937 2 H s 71 0.940655 3 H s
  4869. 31 0.579391 1 O d 1
  4870.  
  4871. Vector 13 Occ=0.000000D+00 E= 1.680166D-01
  4872. MO Center= 1.9D-03, 1.6D-13, -1.8D-01, r^2= 6.2D+00
  4873. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4874. ----- ------------ --------------- ----- ------------ ---------------
  4875. 5 3.437602 1 O s 49 -1.646870 2 H s
  4876. 72 -1.646849 3 H s 59 -0.995789 2 H pz
  4877. 82 -0.979315 3 H pz 80 0.619077 3 H px
  4878. 57 -0.605104 2 H px 17 0.458309 1 O pz
  4879. 4 0.442455 1 O s 30 -0.424054 1 O d 0
  4880.  
  4881. Vector 14 Occ=0.000000D+00 E= 1.910774D-01
  4882. MO Center= 1.2D-02, -2.6D-14, -5.0D-01, r^2= 5.9D+00
  4883. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4884. ----- ------------ --------------- ----- ------------ ---------------
  4885. 58 1.595641 2 H py 81 -1.568719 3 H py
  4886. 28 -0.471762 1 O d -2 55 0.230477 2 H py
  4887. 78 -0.230524 3 H py 65 -0.187091 2 H d -2
  4888. 88 -0.183219 3 H d -2 66 0.167611 2 H d -1
  4889. 89 -0.166468 3 H d -1
  4890.  
  4891. Vector 15 Occ=0.000000D+00 E= 2.138609D-01
  4892. MO Center= -1.1D-02, 5.3D-13, -2.7D-01, r^2= 6.4D+00
  4893. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4894. ----- ------------ --------------- ----- ------------ ---------------
  4895. 16 1.984149 1 O py 81 -1.747648 3 H py
  4896. 58 -1.696852 2 H py 13 1.489020 1 O py
  4897. 29 -0.395459 1 O d -1 78 -0.278853 3 H py
  4898. 55 -0.265064 2 H py 88 -0.250696 3 H d -2
  4899. 65 0.243309 2 H d -2
  4900.  
  4901. Vector 16 Occ=0.000000D+00 E= 2.157199D-01
  4902. MO Center= -2.3D-03, -2.7D-13, 2.3D-01, r^2= 6.8D+00
  4903. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4904. ----- ------------ --------------- ----- ------------ ---------------
  4905. 5 7.579667 1 O s 72 -3.865783 3 H s
  4906. 49 -3.841316 2 H s 17 -2.513410 1 O pz
  4907. 14 -2.002500 1 O pz 4 1.474339 1 O s
  4908. 71 -1.103911 3 H s 48 -1.053110 2 H s
  4909. 82 0.644671 3 H pz 59 0.623855 2 H pz
  4910.  
  4911. Vector 17 Occ=0.000000D+00 E= 3.079962D-01
  4912. MO Center= 1.2D-02, 3.9D-14, -3.1D-01, r^2= 8.0D+00
  4913. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4914. ----- ------------ --------------- ----- ------------ ---------------
  4915. 57 4.096837 2 H px 80 3.971761 3 H px
  4916. 15 -3.415075 1 O px 49 -3.345978 2 H s
  4917. 72 2.998685 3 H s 82 -1.833991 3 H pz
  4918. 59 1.681982 2 H pz 12 -1.194089 1 O px
  4919. 73 -0.858070 3 H s 50 0.803987 2 H s
  4920.  
  4921. Vector 18 Occ=0.000000D+00 E= 3.126891D-01
  4922. MO Center= 2.6D-01, 1.4D-15, -8.2D-01, r^2= 7.9D+00
  4923. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4924. ----- ------------ --------------- ----- ------------ ---------------
  4925. 5 8.669144 1 O s 49 -5.394235 2 H s
  4926. 72 -4.314792 3 H s 4 4.115097 1 O s
  4927. 57 2.197742 2 H px 59 -2.031853 2 H pz
  4928. 80 -1.955615 3 H px 82 -1.531851 3 H pz
  4929. 50 -0.957026 2 H s 73 -0.539514 3 H s
  4930.  
  4931. Vector 19 Occ=0.000000D+00 E= 3.249113D-01
  4932. MO Center= -2.7D-01, 3.0D-15, -9.0D-01, r^2= 7.3D+00
  4933. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4934. ----- ------------ --------------- ----- ------------ ---------------
  4935. 72 8.302074 3 H s 49 -7.282222 2 H s
  4936. 80 3.188676 3 H px 57 2.804418 2 H px
  4937. 82 2.314665 3 H pz 73 2.077064 3 H s
  4938. 59 -1.981323 2 H pz 15 1.947210 1 O px
  4939. 50 -1.935335 2 H s 12 1.649465 1 O px
  4940.  
  4941. Vector 20 Occ=0.000000D+00 E= 4.552491D-01
  4942. MO Center= 5.1D-03, -3.9D-14, 2.2D-01, r^2= 6.2D+00
  4943. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4944. ----- ------------ --------------- ----- ------------ ---------------
  4945. 49 9.702745 2 H s 72 -9.637402 3 H s
  4946. 12 -3.627990 1 O px 15 -3.030618 1 O px
  4947. 57 -2.478905 2 H px 80 -2.443793 3 H px
  4948. 31 -1.960837 1 O d 1 71 -1.942526 3 H s
  4949. 48 1.899948 2 H s 50 1.501568 2 H s
  4950.  
  4951. Vector 21 Occ=0.000000D+00 E= 4.950400D-01
  4952. MO Center= 3.4D-03, -4.7D-15, -6.4D-01, r^2= 4.1D+00
  4953. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4954. ----- ------------ --------------- ----- ------------ ---------------
  4955. 5 6.945142 1 O s 49 -4.447359 2 H s
  4956. 72 -4.408747 3 H s 4 1.573023 1 O s
  4957. 32 1.195122 1 O d 2 59 -1.131741 2 H pz
  4958. 82 -1.110318 3 H pz 17 -0.929974 1 O pz
  4959. 30 -0.898788 1 O d 0 14 0.867968 1 O pz
  4960.  
  4961. Vector 22 Occ=0.000000D+00 E= 5.450733D-01
  4962. MO Center= 1.9D-03, -4.9D-15, 2.9D-01, r^2= 4.2D+00
  4963. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  4964. ----- ------------ --------------- ----- ------------ ---------------
  4965. 5 3.133752 1 O s 49 -1.992292 2 H s
  4966. 72 -1.982968 3 H s 14 -1.955454 1 O pz
  4967. 17 -1.890957 1 O pz 30 1.609761 1 O d 0
  4968. 82 1.019640 3 H pz 59 1.004467 2 H pz
  4969. 4 0.987604 1 O s 57 0.616660 2 H px
  4970.  
  4971.  
  4972. center of mass
  4973. --------------
  4974. x = 0.00000000 y = 0.00000000 z = 0.10009567
  4975.  
  4976. moments of inertia (a.u.)
  4977. ------------------
  4978. 2.277417037350 0.000000000000 0.024329657605
  4979. 0.000000000000 6.503089094835 0.000000000000
  4980. 0.024329657605 0.000000000000 4.225672057484
  4981.  
  4982. Multipole analysis of the density
  4983. ---------------------------------
  4984.  
  4985. L x y z total alpha beta nuclear
  4986. - - - - ----- ----- ---- -------
  4987. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  4988.  
  4989. 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307
  4990. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  4991. 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
  4992.  
  4993. 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859
  4994. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  4995. 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940
  4996. 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000
  4997. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  4998. 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611
  4999.  
  5000. Entering AOResponse driver routine
  5001.  
  5002.  
  5003. --------------------------------------------------------------------------------
  5004.  
  5005. ****************
  5006. *** RESPONSE ***
  5007. ****************
  5008.  
  5009. Response module for NWChem and dynamic CPKS solver
  5010. developed by J. Autschbach and coworkers, SUNY Buffalo
  5011. The methodology used in this program is described in
  5012. J. Chem. Phys. 123 (2005), 114103
  5013. J. Chem. Phys. 122 (2005), 224115
  5014. J. Chem. Phys. 122 (2005), 074105
  5015. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  5016. Please cite this work in publications based on results
  5017. obtained with this code. Thank you!
  5018. For updated response module please acknowledge:
  5019. F. Aquino, Northwestern University, Schatz Rsrch Group
  5020. (version June 9th,2012)
  5021. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  5022.  
  5023. -----------------------------------------------
  5024. Solving response equations for perturbing field
  5025. -----------------------------------------------
  5026.  
  5027. number of frequencies: 1
  5028. frequency in a.u.: 0.8855900E-01
  5029. Perturbing field: electric
  5030. Using Dipole Length Gauge
  5031.  
  5032. Applying DAMPING constant of 0.007000 a.u.
  5033.  
  5034. Setting up CPKS
  5035. with frequency omega = 0.08855900 a.u.
  5036. and a damping of 0.00700000 a.u.
  5037.  
  5038.  
  5039. NWChem Dynamic CPHF Module
  5040. --------------------------
  5041.  
  5042.  
  5043. scftype = RHF
  5044. nclosed = 5
  5045. nopen = 0
  5046. variables = 1740
  5047. num. vecs = 3
  5048. tolerance = 1.0D-04
  5049. max. iter = 50
  5050.  
  5051. SCF residual: 9.594869511617160E-007
  5052.  
  5053.  
  5054. Iterative solution of linear equations
  5055. No. of variables 870
  5056. No. of equations 3
  5057. Maximum subspace 33
  5058. Convergence 1.0D-04
  5059. Start time 391.0
  5060.  
  5061.  
  5062. iter nsub residual time
  5063. ---- ------ -------- ---------
  5064. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  5065. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  5066. 1 3 2.11D+00 400.4
  5067. 2 6 1.85D+00 409.4
  5068. 3 9 1.59D-01 418.8
  5069. 4 12 1.66D-02 430.4
  5070. 5 15 4.65D-04 439.7
  5071. 6 18 6.26D-05 449.1
  5072. Electric Dipole Response Matrix (nonzero elements):
  5073.  
  5074. 1 2 3
  5075. 1 11.0443 0.0000 -0.0432
  5076. 2 0.0000 10.7151 0.0000
  5077. 3 -0.0432 0.0000 10.7332
  5078.  
  5079. DFT Linear Response polarizability / au
  5080. Frequency = 0.0885590 / au
  5081. Wavelength = 514.4971488 / nm
  5082. X Y Z
  5083. -----------------------------------------------
  5084. X 11.0442906 0.0000000 -0.0431938
  5085. Y 0.0000000 10.7150696 0.0000000
  5086. Z -0.0431938 0.0000000 10.7332067
  5087. -----------------------------------------------
  5088. Eigenvalues = 11.0501767 10.7150696 10.7273207
  5089. Isotropic = 10.8308557
  5090. Anisotropic = 0.3291525
  5091. -----------------------------------------------
  5092.  
  5093. Imaginary part:
  5094.  
  5095. 1 2 3
  5096. 1 0.1216 0.0000 -0.0008
  5097. 2 0.0000 0.1910 0.0000
  5098. 3 -0.0008 0.0000 0.1410
  5099.  
  5100. average: 10.8308556511775 + I 0.151194815164448
  5101.  
  5102. Magnetic Dipole Response Matrix (nonzero elements):
  5103. Optical rotation tensor Beta
  5104.  
  5105. 1 2 3
  5106. 1 0.0000 0.4284 0.0000
  5107. 2 0.7417 0.0000 0.0397
  5108. 3 0.0000 -0.0335 0.0000
  5109.  
  5110. Imaginary part:
  5111.  
  5112. 1 2 3
  5113. 1 0.0000 0.0155 0.0000
  5114. 2 0.0554 0.0000 0.0027
  5115. 3 0.0000 -0.0015 0.0000
  5116. average: -3.938026519322422E-016 + I -3.075505758841691E-016
  5117.  
  5118. Exiting AOResponse driver routine
  5119. ramanpolfile=/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-2
  5120. ramanpol_read: failed to open /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.ramanpol_0003-2
  5121. NWChem Property Module
  5122. ----------------------
  5123.  
  5124.  
  5125. TDDFT h2o BP86/aug-cc-pVTZ
  5126.  
  5127.  
  5128. NWChem DFT Module
  5129. -----------------
  5130.  
  5131.  
  5132. TDDFT h2o BP86/aug-cc-pVTZ
  5133.  
  5134.  
  5135. Caching 1-el integrals
  5136.  
  5137. General Information
  5138. -------------------
  5139. SCF calculation type: DFT
  5140. Wavefunction type: closed shell.
  5141. No. of atoms : 3
  5142. No. of electrons : 10
  5143. Alpha electrons : 5
  5144. Beta electrons : 5
  5145. Charge : 0
  5146. Spin multiplicity: 1
  5147. Use of symmetry is: off; symmetry adaption is: off
  5148. Maximum number of iterations: 30
  5149. This is a Direct SCF calculation.
  5150. AO basis - number of functions: 92
  5151. number of shells: 32
  5152. Convergence on energy requested: 1.00D-08
  5153. Convergence on density requested: 1.00D-05
  5154. Convergence on gradient requested: 5.00D-04
  5155.  
  5156. XC Information
  5157. --------------
  5158. Becke 1988 Exchange Functional 1.000
  5159. Perdew 1981 Correlation Functional 1.000 local
  5160. Perdew 1986 Correlation Functional 1.000 non-local
  5161.  
  5162. Grid Information
  5163. ----------------
  5164. Grid used for XC integration: fine
  5165. Radial quadrature: Mura-Knowles
  5166. Angular quadrature: Lebedev.
  5167. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
  5168. --- ---------- --------- --------- ---------
  5169. O 0.60 70 10.0 590
  5170. H 0.35 60 13.0 590
  5171. Grid pruning is: on
  5172. Number of quadrature shells: 190
  5173. Spatial weights used: Erf1
  5174.  
  5175. Convergence Information
  5176. -----------------------
  5177. Convergence aids based upon iterative change in
  5178. total energy or number of iterations.
  5179. Levelshifting, if invoked, occurs when the
  5180. HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
  5181. DIIS, if invoked, will attempt to extrapolate
  5182. using up to (NFOCK): 10 stored Fock matrices.
  5183.  
  5184. Damping( 0%) Levelshifting(0.0) DIIS
  5185. --------------- ------------------- ---------------
  5186. dE on: start N/A start
  5187. dE off: 2 iters N/A 30 iters
  5188.  
  5189.  
  5190. Screening Tolerance Information
  5191. -------------------------------
  5192. Density screening/tol_rho: 1.00D-11
  5193. AO Gaussian exp screening on grid/accAOfunc: 18
  5194. CD Gaussian exp screening on grid/accCDfunc: 20
  5195. XC Gaussian exp screening on grid/accXCfunc: 20
  5196. Schwarz screening/accCoul: 1.00D-09
  5197.  
  5198.  
  5199. Loading old vectors from job with title :
  5200.  
  5201. TDDFT h2o BP86/aug-cc-pVTZ
  5202.  
  5203. Time after variat. SCF: 337.5
  5204. Time prior to 1st pass: 337.5
  5205.  
  5206. Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.gridpts.0
  5207. Record size in doubles = 12289 No. of grid_pts per rec = 3070
  5208. Max. records in memory = 12 Max. recs in file = 7245
  5209.  
  5210.  
  5211. Memory utilization after 1st SCF pass:
  5212. Heap Space remaining (MW): 12.96 12956396
  5213. Stack Space remaining (MW): 13.11 13106484
  5214.  
  5215. convergence iter energy DeltaE RMS-Dens Diis-err time
  5216. ---------------- ----- ----------------- --------- --------- --------- ------
  5217. d= 0,ls=0.0,diis 1 -76.4660331410 -8.55D+01 1.99D-04 4.02D-04 338.7
  5218. d= 0,ls=0.0,diis 2 -76.4660623426 -2.92D-05 3.36D-05 3.11D-05 339.6
  5219. d= 0,ls=0.0,diis 3 -76.4660647504 -2.41D-06 1.15D-05 5.71D-06 340.6
  5220. d= 0,ls=0.0,diis 4 -76.4660653115 -5.61D-07 2.32D-06 2.02D-07 341.7
  5221. d= 0,ls=0.0,diis 5 -76.4660653193 -7.76D-09 1.05D-06 1.20D-07 342.8
  5222.  
  5223.  
  5224. Total DFT energy = -76.466065319301
  5225. One electron energy = -122.762035161584
  5226. Coulomb energy = 46.545003085844
  5227. Exchange-Corr. energy = -9.312025793021
  5228. Nuclear repulsion energy = 9.062992549459
  5229.  
  5230. Numeric. integr. density = 10.000000004457
  5231.  
  5232. Total iterative time = 5.2s
  5233.  
  5234.  
  5235.  
  5236. DFT Final Molecular Orbital Analysis
  5237. ------------------------------------
  5238.  
  5239. Vector 1 Occ=2.000000D+00 E=-1.878176D+01
  5240. MO Center= 3.6D-04, 7.5D-19, 1.2D-01, r^2= 1.5D-02
  5241. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5242. ----- ------------ --------------- ----- ------------ ---------------
  5243. 1 0.974034 1 O s
  5244.  
  5245. Vector 2 Occ=2.000000D+00 E=-9.312680D-01
  5246. MO Center= 3.1D-03, 1.0D-15, -8.4D-02, r^2= 5.0D-01
  5247. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5248. ----- ------------ --------------- ----- ------------ ---------------
  5249. 2 0.482516 1 O s 4 0.280645 1 O s
  5250.  
  5251. Vector 3 Occ=2.000000D+00 E=-4.837546D-01
  5252. MO Center= -4.2D-03, 8.0D-17, -9.6D-02, r^2= 7.8D-01
  5253. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5254. ----- ------------ --------------- ----- ------------ ---------------
  5255. 9 0.325125 1 O px 6 0.301016 1 O px
  5256. 48 0.227635 2 H s 71 -0.224884 3 H s
  5257.  
  5258. Vector 4 Occ=2.000000D+00 E=-3.468833D-01
  5259. MO Center= -6.4D-04, 8.6D-16, 1.8D-01, r^2= 7.5D-01
  5260. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5261. ----- ------------ --------------- ----- ------------ ---------------
  5262. 11 0.359427 1 O pz 4 0.345274 1 O s
  5263. 8 0.320067 1 O pz 14 0.206029 1 O pz
  5264. 2 0.200243 1 O s 48 -0.175809 2 H s
  5265. 71 -0.175069 3 H s
  5266.  
  5267. Vector 5 Occ=2.000000D+00 E=-2.695742D-01
  5268. MO Center= 5.1D-04, -1.5D-15, 7.3D-02, r^2= 7.2D-01
  5269. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5270. ----- ------------ --------------- ----- ------------ ---------------
  5271. 10 0.428224 1 O py 7 0.365058 1 O py
  5272. 13 0.324364 1 O py
  5273.  
  5274. Vector 6 Occ=0.000000D+00 E=-3.237871D-02
  5275. MO Center= -2.2D-02, -5.7D-15, -7.7D-01, r^2= 7.3D+00
  5276. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5277. ----- ------------ --------------- ----- ------------ ---------------
  5278. 5 0.481224 1 O s 73 -0.470822 3 H s
  5279. 50 -0.454913 2 H s 4 0.366168 1 O s
  5280. 72 -0.356204 3 H s 49 -0.351537 2 H s
  5281. 14 -0.191714 1 O pz 2 0.150950 1 O s
  5282.  
  5283. Vector 7 Occ=0.000000D+00 E= 1.509525D-02
  5284. MO Center= 3.1D-02, 5.3D-16, -7.7D-01, r^2= 1.5D+01
  5285. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5286. ----- ------------ --------------- ----- ------------ ---------------
  5287. 50 2.641515 2 H s 73 -2.624494 3 H s
  5288. 49 0.813630 2 H s 72 -0.796411 3 H s
  5289. 15 -0.645763 1 O px 12 -0.341998 1 O px
  5290. 48 0.160679 2 H s 71 -0.157262 3 H s
  5291.  
  5292. Vector 8 Occ=0.000000D+00 E= 6.595379D-02
  5293. MO Center= -6.7D-02, -1.2D-14, -6.7D-02, r^2= 1.4D+01
  5294. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5295. ----- ------------ --------------- ----- ------------ ---------------
  5296. 5 5.389547 1 O s 72 -2.131265 3 H s
  5297. 49 -2.116934 2 H s 4 1.367328 1 O s
  5298. 17 -1.132180 1 O pz 73 -1.072449 3 H s
  5299. 50 -0.971855 2 H s 80 -0.696343 3 H px
  5300. 57 0.675389 2 H px 82 -0.554273 3 H pz
  5301.  
  5302. Vector 9 Occ=0.000000D+00 E= 9.419621D-02
  5303. MO Center= -4.3D-03, 5.0D-15, 3.5D-01, r^2= 7.1D+00
  5304. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5305. ----- ------------ --------------- ----- ------------ ---------------
  5306. 16 1.494148 1 O py 58 -0.314658 2 H py
  5307. 81 -0.304295 3 H py
  5308.  
  5309. Vector 10 Occ=0.000000D+00 E= 9.877943D-02
  5310. MO Center= -2.3D-01, 1.2D-14, 1.2D-01, r^2= 8.3D+00
  5311. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5312. ----- ------------ --------------- ----- ------------ ---------------
  5313. 17 1.432839 1 O pz 49 0.995255 2 H s
  5314. 73 -0.951985 3 H s 82 -0.483066 3 H pz
  5315. 80 -0.461282 3 H px 15 -0.319619 1 O px
  5316. 4 0.253733 1 O s 50 0.254059 2 H s
  5317. 5 0.236765 1 O s 14 -0.221700 1 O pz
  5318.  
  5319. Vector 11 Occ=0.000000D+00 E= 1.009127D-01
  5320. MO Center= 2.9D-01, 9.5D-16, -7.8D-01, r^2= 1.1D+01
  5321. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5322. ----- ------------ --------------- ----- ------------ ---------------
  5323. 50 2.938216 2 H s 73 -2.744425 3 H s
  5324. 72 -2.133494 3 H s 49 2.036665 2 H s
  5325. 15 -1.532934 1 O px 57 -0.980175 2 H px
  5326. 59 0.974371 2 H pz 80 -0.830650 3 H px
  5327. 82 -0.811497 3 H pz 12 -0.537902 1 O px
  5328.  
  5329. Vector 12 Occ=0.000000D+00 E= 1.477604D-01
  5330. MO Center= -1.0D-02, 5.9D-15, 6.4D-01, r^2= 8.7D+00
  5331. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5332. ----- ------------ --------------- ----- ------------ ---------------
  5333. 15 3.206024 1 O px 72 2.863030 3 H s
  5334. 49 -2.802932 2 H s 73 2.155695 3 H s
  5335. 50 -2.142271 2 H s 12 1.389647 1 O px
  5336. 48 -0.940653 2 H s 71 0.939938 3 H s
  5337. 31 0.579391 1 O d 1
  5338.  
  5339. Vector 13 Occ=0.000000D+00 E= 1.680166D-01
  5340. MO Center= -1.9D-03, -5.6D-15, -1.8D-01, r^2= 6.2D+00
  5341. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5342. ----- ------------ --------------- ----- ------------ ---------------
  5343. 5 3.437603 1 O s 49 -1.646848 2 H s
  5344. 72 -1.646871 3 H s 82 -0.995790 3 H pz
  5345. 59 -0.979314 2 H pz 57 -0.619076 2 H px
  5346. 80 0.605104 3 H px 17 0.458309 1 O pz
  5347. 4 0.442455 1 O s 30 -0.424053 1 O d 0
  5348.  
  5349. Vector 14 Occ=0.000000D+00 E= 1.910774D-01
  5350. MO Center= -1.2D-02, -7.8D-15, -5.0D-01, r^2= 5.9D+00
  5351. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5352. ----- ------------ --------------- ----- ------------ ---------------
  5353. 81 -1.595649 3 H py 58 1.568711 2 H py
  5354. 28 -0.471762 1 O d -2 55 0.230523 2 H py
  5355. 78 -0.230478 3 H py 88 -0.187092 3 H d -2
  5356. 65 -0.183217 2 H d -2 89 -0.167612 3 H d -1
  5357. 66 0.166467 2 H d -1
  5358.  
  5359. Vector 15 Occ=0.000000D+00 E= 2.138609D-01
  5360. MO Center= 1.1D-02, 1.5D-14, -2.7D-01, r^2= 6.4D+00
  5361. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5362. ----- ------------ --------------- ----- ------------ ---------------
  5363. 16 1.984149 1 O py 58 -1.747655 2 H py
  5364. 81 -1.696846 3 H py 13 1.489020 1 O py
  5365. 29 -0.395459 1 O d -1 55 -0.278854 2 H py
  5366. 78 -0.265063 3 H py 65 0.250697 2 H d -2
  5367. 88 -0.243308 3 H d -2
  5368.  
  5369. Vector 16 Occ=0.000000D+00 E= 2.157199D-01
  5370. MO Center= 2.3D-03, -8.6D-15, 2.3D-01, r^2= 6.8D+00
  5371. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5372. ----- ------------ --------------- ----- ------------ ---------------
  5373. 5 7.579668 1 O s 49 -3.865791 2 H s
  5374. 72 -3.841308 3 H s 17 -2.513410 1 O pz
  5375. 14 -2.002500 1 O pz 4 1.474339 1 O s
  5376. 48 -1.103911 2 H s 71 -1.053110 3 H s
  5377. 59 0.644671 2 H pz 82 0.623856 3 H pz
  5378.  
  5379. Vector 17 Occ=0.000000D+00 E= 3.079962D-01
  5380. MO Center= -1.2D-02, -4.1D-16, -3.1D-01, r^2= 8.0D+00
  5381. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5382. ----- ------------ --------------- ----- ------------ ---------------
  5383. 80 4.096846 3 H px 57 3.971753 2 H px
  5384. 15 -3.415074 1 O px 72 3.346003 3 H s
  5385. 49 -2.998668 2 H s 59 1.833997 2 H pz
  5386. 82 -1.681973 3 H pz 12 -1.194088 1 O px
  5387. 50 0.858073 2 H s 73 -0.803983 3 H s
  5388.  
  5389. Vector 18 Occ=0.000000D+00 E= 3.126890D-01
  5390. MO Center= -2.6D-01, -1.4D-15, -8.2D-01, r^2= 7.9D+00
  5391. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5392. ----- ------------ --------------- ----- ------------ ---------------
  5393. 5 8.669136 1 O s 72 -5.394267 3 H s
  5394. 49 -4.314750 2 H s 4 4.115093 1 O s
  5395. 80 -2.197744 3 H px 82 -2.031873 3 H pz
  5396. 57 1.955611 2 H px 59 -1.531827 2 H pz
  5397. 73 -0.957043 3 H s 50 -0.539497 2 H s
  5398.  
  5399. Vector 19 Occ=0.000000D+00 E= 3.249113D-01
  5400. MO Center= 2.7D-01, -3.3D-16, -9.0D-01, r^2= 7.3D+00
  5401. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5402. ----- ------------ --------------- ----- ------------ ---------------
  5403. 49 8.302105 2 H s 72 -7.282182 3 H s
  5404. 57 -3.188688 2 H px 80 -2.804403 3 H px
  5405. 59 2.314676 2 H pz 50 2.077068 2 H s
  5406. 82 -1.981309 3 H pz 15 -1.947209 1 O px
  5407. 73 -1.935329 3 H s 12 -1.649464 1 O px
  5408.  
  5409. Vector 20 Occ=0.000000D+00 E= 4.552491D-01
  5410. MO Center= -5.1D-03, 1.9D-15, 2.2D-01, r^2= 6.2D+00
  5411. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5412. ----- ------------ --------------- ----- ------------ ---------------
  5413. 72 -9.702756 3 H s 49 9.637394 2 H s
  5414. 12 -3.627990 1 O px 15 -3.030618 1 O px
  5415. 80 -2.478907 3 H px 57 -2.443793 2 H px
  5416. 31 -1.960837 1 O d 1 48 1.942525 2 H s
  5417. 71 -1.899948 3 H s 50 1.497516 2 H s
  5418.  
  5419. Vector 21 Occ=0.000000D+00 E= 4.950400D-01
  5420. MO Center= -3.4D-03, -3.8D-15, -6.4D-01, r^2= 4.1D+00
  5421. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5422. ----- ------------ --------------- ----- ------------ ---------------
  5423. 5 6.945142 1 O s 72 -4.447353 3 H s
  5424. 49 -4.408752 2 H s 4 1.573023 1 O s
  5425. 32 1.195122 1 O d 2 82 -1.131742 3 H pz
  5426. 59 -1.110317 2 H pz 17 -0.929974 1 O pz
  5427. 30 -0.898788 1 O d 0 14 0.867968 1 O pz
  5428.  
  5429. Vector 22 Occ=0.000000D+00 E= 5.450733D-01
  5430. MO Center= -1.9D-03, 2.1D-15, 2.9D-01, r^2= 4.2D+00
  5431. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  5432. ----- ------------ --------------- ----- ------------ ---------------
  5433. 5 3.133753 1 O s 49 -1.982974 2 H s
  5434. 72 -1.992287 3 H s 14 -1.955454 1 O pz
  5435. 17 -1.890957 1 O pz 30 1.609761 1 O d 0
  5436. 59 1.019639 2 H pz 82 1.004468 3 H pz
  5437. 4 0.987604 1 O s 80 -0.616659 3 H px
  5438.  
  5439.  
  5440. center of mass
  5441. --------------
  5442. x = 0.00000000 y = 0.00000000 z = 0.10009567
  5443.  
  5444. moments of inertia (a.u.)
  5445. ------------------
  5446. 2.277416903664 0.000000000000 -0.024329655108
  5447. 0.000000000000 6.503088627949 0.000000000000
  5448. -0.024329655108 0.000000000000 4.225671724284
  5449.  
  5450. Multipole analysis of the density
  5451. ---------------------------------
  5452.  
  5453. L x y z total alpha beta nuclear
  5454. - - - - ----- ----- ---- -------
  5455. 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
  5456.  
  5457. 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307
  5458. 1 0 1 0 0.000000 0.000000 0.000000 0.000000
  5459. 1 0 0 1 -0.711194 -0.359305 -0.359305 0.007416
  5460.  
  5461. 2 2 0 0 -3.365448 -3.779154 -3.779154 4.192859
  5462. 2 1 1 0 0.000000 0.000000 0.000000 0.000000
  5463. 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940
  5464. 2 0 2 0 -5.847486 -2.923743 -2.923743 0.000000
  5465. 2 0 1 1 0.000000 0.000000 0.000000 0.000000
  5466. 2 0 0 2 -4.850118 -3.442865 -3.442865 2.035611
  5467.  
  5468. Entering AOResponse driver routine
  5469.  
  5470.  
  5471. --------------------------------------------------------------------------------
  5472.  
  5473. ****************
  5474. *** RESPONSE ***
  5475. ****************
  5476.  
  5477. Response module for NWChem and dynamic CPKS solver
  5478. developed by J. Autschbach and coworkers, SUNY Buffalo
  5479. The methodology used in this program is described in
  5480. J. Chem. Phys. 123 (2005), 114103
  5481. J. Chem. Phys. 122 (2005), 224115
  5482. J. Chem. Phys. 122 (2005), 074105
  5483. Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
  5484. Please cite this work in publications based on results
  5485. obtained with this code. Thank you!
  5486. For updated response module please acknowledge:
  5487. F. Aquino, Northwestern University, Schatz Rsrch Group
  5488. (version June 9th,2012)
  5489. ++++++++++++++++++++++++++++++++++++++++++++++++++++++
  5490.  
  5491. -----------------------------------------------
  5492. Solving response equations for perturbing field
  5493. -----------------------------------------------
  5494.  
  5495. number of frequencies: 1
  5496. frequency in a.u.: 0.8855900E-01
  5497. Perturbing field: electric
  5498. Using Dipole Length Gauge
  5499.  
  5500. Applying DAMPING constant of 0.007000 a.u.
  5501.  
  5502. Setting up CPKS
  5503. with frequency omega = 0.08855900 a.u.
  5504. and a damping of 0.00700000 a.u.
  5505.  
  5506.  
  5507. NWChem Dynamic CPHF Module
  5508. --------------------------
  5509.  
  5510.  
  5511. scftype = RHF
  5512. nclosed = 5
  5513. nopen = 0
  5514. variables = 1740
  5515. num. vecs = 3
  5516. tolerance = 1.0D-04
  5517. max. iter = 50
  5518.  
  5519. SCF residual: 2.908535687994365E-006
  5520.  
  5521.  
  5522. Iterative solution of linear equations
  5523. No. of variables 870
  5524. No. of equations 3
  5525. Maximum subspace 33
  5526. Convergence 1.0D-04
  5527. Start time 456.9
  5528.  
  5529.  
  5530. iter nsub residual time
  5531. ---- ------ -------- ---------
  5532. dft_CPHF2_read: failed to open/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1
  5533. File /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1)
  5534. 1 3 2.11D+00 466.8
  5535. 2 6 1.85D+00 477.2
  5536. 3 9 1.59D-01 487.8
  5537. 4 12 1.66D-02 497.8
  5538. 5 15 4.65D-04 507.5
  5539. 6 18 6.26D-05 516.8
  5540. Electric Dipole Response Matrix (nonzero elements):
  5541.  
  5542. 1 2 3
  5543. 1 11.0443 0.0000 0.0432
  5544. 2 0.0000 10.7151 0.0000
  5545. 3 0.0432 0.0000 10.7332
  5546.  
  5547. DFT Linear Response polarizability / au
  5548. Frequency = 0.0885590 / au
  5549. Wavelength = 514.4971488 / nm
  5550. X Y Z
  5551. -----------------------------------------------
  5552. X 11.0442896 0.0000000 0.0431929
  5553. Y 0.0000000 10.7150689 0.0000000
  5554. Z 0.0431930 0.0000000 10.7332059
  5555. -----------------------------------------------
  5556. Eigenvalues = 11.0501754 10.7150689 10.7273200
  5557. Isotropic = 10.8308548
  5558. Anisotropic = 0.3291520
  5559. -----------------------------------------------
  5560.  
  5561. Imaginary part:
  5562.  
  5563. 1 2 3
  5564. 1 0.1216 0.0000 0.0008
  5565. 2 0.0000 0.1910 0.0000
  5566. 3 0.0008 0.0000 0.1410
  5567.  
  5568. average: 10.8308547911949 + I 0.151194883504067
  5569.  
  5570. Magnetic Dipole Response Matrix (nonzero elements):
  5571. Optical rotation tensor Beta
  5572.  
  5573. 1 2 3
  5574. 1 0.0000 0.4284 0.0000
  5575. 2 0.7417 0.0000 -0.0397
  5576. 3 0.0000 0.0336 0.0000
  5577.  
  5578. Imaginary part:
  5579.  
  5580. 1 2 3
  5581. 1 0.0000 0.0155 0.0000
  5582. 2 0.0554 0.0000 -0.0027
  5583. 3 0.0000 0.0015 0.0000
  5584. average: 7.929949419144013E-016 + I -4.577021045239255E-017
  5585.  
  5586. Exiting AOResponse driver routine
  5587. Stepsize : 1.039961178096392E-002
  5588.  
  5589. 3783.86 REAL 28.406861
  5590. 3783.86 IMAGINARY 0.010009
  5591. 3783.86 TOTAL 28.416870
  5592.  
  5593. Writing mini:/home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.raman_0007-0009_nblock
  5594. Writing modecounter= 3
  5595. Showing rminfo:
  5596. (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,normal , 20.00000000)
  5597. rminfo( 1)=( 1591.50355320, 0.83486088, 0.00054855, 0.83540943)
  5598. rminfo( 2)=( 3680.21084179, 115.55593697, 0.04068209, 115.59661905)
  5599. rminfo( 3)=( 3783.85869559, 28.40686131, 0.01000883, 28.41687015)
  5600.  
  5601. Raman scattering data written to /home/d3y133/nwchem-dev/nwchem-dev-2013-06-17/QA/scratchdir/h2o_raman_3.normal
  5602.  
  5603.  
  5604. Task times cpu: 360.4s wall: 482.8s
  5605. Summary of allocated global arrays
  5606. -----------------------------------
  5607. No active global arrays
  5608.  
  5609.  
  5610.  
  5611. GA Statistics for process 0
  5612. ------------------------------
  5613.  
  5614. create destroy get put acc scatter gather read&inc
  5615. calls: 6797 6797 3.52e+06 1.60e+06 8.42e+05 4430 0 3766
  5616. number of processes/call 1.15e+00 1.09e+00 1.19e+00 2.64e+00 0.00e+00
  5617. bytes total: 4.98e+09 1.52e+08 2.10e+09 1.52e+07 0.00e+00 3.01e+04
  5618. bytes remote: 4.06e+09 5.11e+07 1.77e+09 -3.30e+07 0.00e+00 0.00e+00
  5619. Max memory consumed for GA by this process: 1740160 bytes
  5620. MA_summarize_allocated_blocks: starting scan ...
  5621. MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
  5622. MA usage statistics:
  5623.  
  5624. allocation statistics:
  5625. heap stack
  5626. ---- -----
  5627. current number of blocks 0 0
  5628. maximum number of blocks 24 52
  5629. current total bytes 0 0
  5630. maximum total bytes 1205184 113917288
  5631. maximum total K-bytes 1206 113918
  5632. maximum total M-bytes 2 114
  5633.  
  5634.  
  5635. NWChem Input Module
  5636. -------------------
  5637.  
  5638.  
  5639.  
  5640.  
  5641.  
  5642. CITATION
  5643. --------
  5644. Please cite the following reference when publishing
  5645. results obtained with NWChem:
  5646.  
  5647. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
  5648. T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
  5649. E. Apra, T.L. Windus, W.A. de Jong
  5650. "NWChem: a comprehensive and scalable open-source
  5651. solution for large scale molecular simulations"
  5652. Comput. Phys. Commun. 181, 1477 (2010)
  5653. doi:10.1016/j.cpc.2010.04.018
  5654.  
  5655. AUTHORS & CONTRIBUTORS
  5656. ----------------------
  5657. E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
  5658. T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
  5659. J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
  5660. F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati,
  5661. J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein,
  5662. D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
  5663. A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
  5664. A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
  5665. H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
  5666. K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
  5667. H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
  5668. A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
  5669. R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
  5670. K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
  5671. A. Wong, Z. Zhang.
  5672.  
  5673. Total times cpu: 386.2s wall: 517.0s
Advertisement
Add Comment
Please, Sign In to add comment
Public Pastes
We use cookies for various purposes including analytics. By continuing to use Pastebin, you agree to our use of cookies as described in the Cookies Policy.  OK, I Understand
Not a member of Pastebin yet?
Sign Up, it unlocks many cool features!