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  1. argument 1 = trial.nw
  2.  
  3.  
  4.  
  5.  
  6. Northwest Computational Chemistry Package (NWChem) 6.5
  7. ------------------------------------------------------
  8.  
  9.  
  10. Environmental Molecular Sciences Laboratory
  11. Pacific Northwest National Laboratory
  12. Richland, WA 99352
  13.  
  14. Copyright (c) 1994-2013
  15. Pacific Northwest National Laboratory
  16. Battelle Memorial Institute
  17.  
  18. NWChem is an open-source computational chemistry package
  19. distributed under the terms of the
  20. Educational Community License (ECL) 2.0
  21. A copy of the license is included with this distribution
  22. in the LICENSE.TXT file
  23.  
  24. ACKNOWLEDGMENT
  25. --------------
  26.  
  27. This software and its documentation were developed at the
  28. EMSL at Pacific Northwest National Laboratory, a multiprogram
  29. national laboratory, operated for the U.S. Department of Energy
  30. by Battelle under Contract Number DE-AC05-76RL01830. Support
  31. for this work was provided by the Department of Energy Office
  32. of Biological and Environmental Research, Office of Basic
  33. Energy Sciences, and the Office of Advanced Scientific Computing.
  34.  
  35.  
  36. Job information
  37. ---------------
  38.  
  39. hostname = su-mernst-01.local
  40. program = nwchem
  41. date = Sun Jun 28 23:13:23 2015
  42.  
  43. compiled = Sat_Jun_27_01:24:46_2015
  44. source = /opt/science/nwchem/6.5
  45. nwchem branch = Development
  46. nwchem revision = 27151
  47. ga revision = 10558
  48. input = trial.nw
  49. prefix = water.
  50. data base = ./water.db
  51. status = startup
  52. nproc = 1
  53. time left = -1s
  54.  
  55.  
  56.  
  57. Memory information
  58. ------------------
  59.  
  60. heap = 124999996 doubles = 953.7 Mbytes
  61. stack = 125000001 doubles = 953.7 Mbytes
  62. global = 250000000 doubles = 1907.3 Mbytes (distinct from heap & stack)
  63. total = 499999997 doubles = 3814.7 Mbytes
  64. verify = yes
  65. hardfail = no
  66.  
  67.  
  68. Directory information
  69. ---------------------
  70.  
  71. 0 permanent = .
  72. 0 scratch = .
  73.  
  74.  
  75.  
  76.  
  77. NWChem Input Module
  78. -------------------
  79.  
  80.  
  81. tddft test
  82. ----------
  83.  
  84. Scaling coordinates for geometry "geometry" by 1.889725989
  85. (inverse scale = 0.529177249)
  86.  
  87.  
  88. ------
  89. auto-z
  90. ------
  91.  
  92.  
  93. Geometry "geometry" -> ""
  94. -------------------------
  95.  
  96. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  97.  
  98. No. Tag Charge X Y Z
  99. ---- ---------------- ---------- -------------- -------------- --------------
  100. 1 O 8.0000 0.00000000 0.00000000 0.11920704
  101. 2 H 1.0000 0.75933475 0.00000000 -0.47682817
  102. 3 H 1.0000 -0.75933475 0.00000000 -0.47682817
  103.  
  104. Atomic Mass
  105. -----------
  106.  
  107. O 15.994910
  108. H 1.007825
  109.  
  110.  
  111. Effective nuclear repulsion energy (a.u.) 9.1194413826
  112.  
  113. Nuclear Dipole moment (a.u.)
  114. ----------------------------
  115. X Y Z
  116. ---------------- ---------------- ----------------
  117. 0.0000000000 0.0000000000 0.0000000000
  118.  
  119. Symmetry information
  120. --------------------
  121.  
  122. Group name C2v
  123. Group number 16
  124. Group order 4
  125. No. of unique centers 2
  126.  
  127. Symmetry unique atoms
  128.  
  129. 1 2
  130.  
  131.  
  132.  
  133. Z-matrix (autoz)
  134. --------
  135.  
  136. Units are Angstrom for bonds and degrees for angles
  137.  
  138. Type Name I J K L M Value
  139. ----------- -------- ----- ----- ----- ----- ----- ----------
  140. 1 Stretch 1 2 0.96532
  141. 2 Stretch 1 3 0.96532
  142. 3 Bend 2 1 3 103.74015
  143.  
  144.  
  145. XYZ format geometry
  146. -------------------
  147. 3
  148. geometry
  149. O 0.00000000 0.00000000 0.11920704
  150. H 0.75933475 0.00000000 -0.47682817
  151. H -0.75933475 0.00000000 -0.47682817
  152.  
  153. ==============================================================================
  154. internuclear distances
  155. ------------------------------------------------------------------------------
  156. center one | center two | atomic units | angstroms
  157. ------------------------------------------------------------------------------
  158. 2 H | 1 O | 1.82419 | 0.96532
  159. 3 H | 1 O | 1.82419 | 0.96532
  160. ------------------------------------------------------------------------------
  161. number of included internuclear distances: 2
  162. ==============================================================================
  163.  
  164.  
  165.  
  166. ==============================================================================
  167. internuclear angles
  168. ------------------------------------------------------------------------------
  169. center 1 | center 2 | center 3 | degrees
  170. ------------------------------------------------------------------------------
  171. 2 H | 1 O | 3 H | 103.74
  172. ------------------------------------------------------------------------------
  173. number of included internuclear angles: 1
  174. ==============================================================================
  175.  
  176.  
  177.  
  178. library name resolved from: environment
  179. library file name is: </opt/science/nwchem/current/src/basis/libraries/>
  180.  
  181.  
  182.  
  183. Summary of "ao basis" -> "" (cartesian)
  184. ------------------------------------------------------------------------------
  185. Tag Description Shells Functions and Types
  186. ---------------- ------------------------------ ------ ---------------------
  187. * 6-31G* on all atoms
  188.  
  189.  
  190. tddft_input: filename not found; default name will be used
  191.  
  192.  
  193. NWChem Geometry Optimization
  194. ----------------------------
  195.  
  196.  
  197.  
  198.  
  199. tddft test
  200.  
  201.  
  202. maximum gradient threshold (gmax) = 0.000450
  203. rms gradient threshold (grms) = 0.000300
  204. maximum cartesian step threshold (xmax) = 0.001800
  205. rms cartesian step threshold (xrms) = 0.001200
  206. fixed trust radius (trust) = 0.300000
  207. maximum step size to saddle (sadstp) = 0.100000
  208. energy precision (eprec) = 1.0D-07
  209. maximum number of steps (nptopt) = 20
  210. initial hessian option (inhess) = 0
  211. line search option (linopt) = 1
  212. hessian update option (modupd) = 1
  213. saddle point option (modsad) = 0
  214. initial eigen-mode to follow (moddir) = 0
  215. initial variable to follow (vardir) = 0
  216. follow first negative mode (firstneg) = T
  217. apply conjugacy (opcg) = F
  218. source of zmatrix = autoz
  219.  
  220.  
  221. -------------------
  222. Energy Minimization
  223. -------------------
  224.  
  225.  
  226. Names of Z-matrix variables
  227. 1 2 3
  228.  
  229. Variables with the same non-blank name are constrained to be equal
  230.  
  231.  
  232. Using old Hessian from previous optimization
  233.  
  234. --------
  235. Step 0
  236. --------
  237.  
  238. NWChem DFT Module
  239. -----------------
  240.  
  241.  
  242. tddft test
  243.  
  244.  
  245. Basis "ao basis" -> "ao basis" (cartesian)
  246. -----
  247. O (Oxygen)
  248. ----------
  249. Exponent Coefficients
  250. -------------- ---------------------------------------------------------
  251. 1 S 5.48467170E+03 0.001831
  252. 1 S 8.25234950E+02 0.013950
  253. 1 S 1.88046960E+02 0.068445
  254. 1 S 5.29645000E+01 0.232714
  255. 1 S 1.68975700E+01 0.470193
  256. 1 S 5.79963530E+00 0.358521
  257.  
  258. 2 S 1.55396160E+01 -0.110778
  259. 2 S 3.59993360E+00 -0.148026
  260. 2 S 1.01376180E+00 1.130767
  261.  
  262. 3 P 1.55396160E+01 0.070874
  263. 3 P 3.59993360E+00 0.339753
  264. 3 P 1.01376180E+00 0.727159
  265.  
  266. 4 S 2.70005800E-01 1.000000
  267.  
  268. 5 P 2.70005800E-01 1.000000
  269.  
  270. 6 D 8.00000000E-01 1.000000
  271.  
  272. H (Hydrogen)
  273. ------------
  274. Exponent Coefficients
  275. -------------- ---------------------------------------------------------
  276. 1 S 1.87311370E+01 0.033495
  277. 1 S 2.82539370E+00 0.234727
  278. 1 S 6.40121700E-01 0.813757
  279.  
  280. 2 S 1.61277800E-01 1.000000
  281.  
  282.  
  283.  
  284. Summary of "ao basis" -> "ao basis" (cartesian)
  285. ------------------------------------------------------------------------------
  286. Tag Description Shells Functions and Types
  287. ---------------- ------------------------------ ------ ---------------------
  288. O 6-31G* 6 15 3s2p1d
  289. H 6-31G* 2 2 2s
  290.  
  291.  
  292.  
  293. Caching 1-el integrals
  294. Time after variat. SCF: 0.1
  295. Time prior to 1st pass: 0.1
  296.  
  297.  
  298. Total DFT energy = -76.408933660284
  299. One electron energy = -122.992866959726
  300. Coulomb energy = 46.811024355685
  301. Exchange-Corr. energy = -9.346532438794
  302. Nuclear repulsion energy = 9.119441382552
  303.  
  304. Numeric. integr. density = 10.000001096911
  305.  
  306. Total iterative time = 0.5s
  307.  
  308.  
  309.  
  310. Occupations of the irreducible representations
  311. ----------------------------------------------
  312.  
  313. irrep alpha beta
  314. -------- -------- --------
  315. a1 3.0 3.0
  316. a2 0.0 0.0
  317. b1 1.0 1.0
  318. b2 1.0 1.0
  319.  
  320. NWChem TDDFT Module
  321. -------------------
  322.  
  323.  
  324. tddft test
  325.  
  326.  
  327.  
  328. 20 smallest eigenvalue differences (eV)
  329. --------------------------------------------------------
  330. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  331. --------------------------------------------------------
  332. 1 1 5 6 b2 -0.291 0.064 9.659
  333. 2 1 4 6 a1 -0.372 0.064 11.859
  334. 3 1 5 7 a2 -0.291 0.149 11.994
  335. 4 1 4 7 b1 -0.372 0.149 14.194
  336. 5 1 3 6 b1 -0.519 0.064 15.840
  337. 6 1 3 7 a1 -0.519 0.149 18.175
  338. 7 1 2 6 a1 -0.999 0.064 28.921
  339. 8 1 5 8 a2 -0.291 0.774 28.999
  340. 9 1 4 8 b1 -0.372 0.774 31.199
  341. 10 1 2 7 b1 -0.999 0.149 31.256
  342. 11 1 5 9 b2 -0.291 0.864 31.440
  343. 12 1 5 10 a1 -0.291 0.891 32.169
  344. 13 1 5 11 b2 -0.291 0.895 32.296
  345. 14 1 4 9 a1 -0.372 0.864 33.641
  346. 15 1 4 10 b2 -0.372 0.891 34.369
  347. 16 1 4 11 a1 -0.372 0.895 34.496
  348. 17 1 3 8 a1 -0.519 0.774 35.180
  349. 18 1 5 12 a2 -0.291 1.067 36.955
  350. 19 1 3 9 b1 -0.519 0.864 37.622
  351. 20 1 3 10 a2 -0.519 0.891 38.350
  352. --------------------------------------------------------
  353. Target root = 1
  354. Target symmetry = none
  355. Ground state energy = -76.408933660284
  356. Excitation energy = 0.265050003698
  357. Excited state energy = -76.143883656586
  358.  
  359. fn_civecs: ./water.civecs_triplet
  360.  
  361. CI vectors are stored in ./water.civecs_triplet
  362.  
  363.  
  364. NWChem TDDFT Gradient Module
  365. ----------------------------
  366.  
  367.  
  368. ./water.civecs_triplet
  369. tddft test
  370.  
  371.  
  372. Calculated gradients of:
  373. Number of Triplet roots 1
  374. Triplet roots 1
  375. TDDFT Energy Check( 1) = 0.26505000371249
  376.  
  377.  
  378. Iterative solution of linear equations
  379. No. of variables 70
  380. No. of equations 1
  381. Maximum subspace 40
  382. Iterations 250
  383. Convergence 1.0D-04
  384. Start time 6.8
  385.  
  386.  
  387. iter nsub residual time
  388. ---- ------ -------- ---------
  389. 1 1 7.22D-01 7.0
  390. 2 2 1.79D-02 7.3
  391. 3 3 3.21D-03 7.5
  392. 4 4 1.80D-04 7.8
  393. 5 5 4.52D-06 8.0
  394. Dipole Moment X -0.00000 Y 0.00000 Z 0.18556
  395.  
  396. No. of electrons (tr(P*S)): 0.1000000E+02
  397.  
  398.  
  399.  
  400. Root 1
  401.  
  402. TDDFT ENERGY GRADIENTS
  403.  
  404. atom coordinates gradient
  405. x y z x y z
  406. 1 O 0.000000 0.000000 0.225269 0.000000 0.000000 -0.126426
  407. 2 H 1.434935 0.000000 -0.901075 -0.089436 0.000000 0.063214
  408. 3 H -1.434935 0.000000 -0.901075 0.089436 -0.000000 0.063214
  409.  
  410. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  411. @ ---- ---------------- -------- -------- -------- -------- -------- --------
  412. @ 0 -76.14388366 0.0D+00 0.10938 0.08936 0.00000 0.00000 9.3
  413.  
  414.  
  415. Restricting large step in mode 1 eval= 1.2D-02 step= 4.6D-01 new= 3.0D-01
  416. Restricting large step in mode 2 eval= 1.6D-01 step= 9.6D-01 new= 3.0D-01
  417.  
  418. NWChem DFT Module
  419. -----------------
  420.  
  421.  
  422. tddft test
  423.  
  424.  
  425.  
  426. Caching 1-el integrals
  427. Time after variat. SCF: 9.4
  428. Time prior to 1st pass: 9.4
  429.  
  430.  
  431. Total DFT energy = -76.388293056635
  432. One electron energy = -121.258879192032
  433. Coulomb energy = 45.970468832650
  434. Exchange-Corr. energy = -9.249853089214
  435. Nuclear repulsion energy = 8.149970391962
  436.  
  437. Numeric. integr. density = 9.999997776732
  438.  
  439. Total iterative time = 0.5s
  440.  
  441.  
  442.  
  443. Occupations of the irreducible representations
  444. ----------------------------------------------
  445.  
  446. irrep alpha beta
  447. -------- -------- --------
  448. a1 3.0 3.0
  449. a2 0.0 0.0
  450. b1 1.0 1.0
  451. b2 1.0 1.0
  452.  
  453. NWChem TDDFT Module
  454. -------------------
  455.  
  456.  
  457. tddft test
  458.  
  459.  
  460.  
  461. 20 smallest eigenvalue differences (eV)
  462. --------------------------------------------------------
  463. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  464. --------------------------------------------------------
  465. 1 1 5 6 b2 -0.281 0.027 8.401
  466. 2 1 4 6 a1 -0.347 0.027 10.198
  467. 3 1 5 7 a2 -0.281 0.111 10.688
  468. 4 1 4 7 b1 -0.347 0.111 12.485
  469. 5 1 3 6 b1 -0.492 0.027 14.124
  470. 6 1 3 7 a1 -0.492 0.111 16.411
  471. 7 1 2 6 a1 -0.951 0.027 26.623
  472. 8 1 5 8 b2 -0.281 0.738 27.727
  473. 9 1 5 9 a2 -0.281 0.758 28.288
  474. 10 1 2 7 b1 -0.951 0.111 28.910
  475. 11 1 4 8 a1 -0.347 0.738 29.524
  476. 12 1 4 9 b1 -0.347 0.758 30.085
  477. 13 1 5 10 a1 -0.281 0.894 31.984
  478. 14 1 5 11 b2 -0.281 0.896 32.033
  479. 15 1 3 8 b1 -0.492 0.738 33.450
  480. 16 1 4 10 b2 -0.347 0.894 33.782
  481. 17 1 4 11 a1 -0.347 0.896 33.830
  482. 18 1 3 9 a1 -0.492 0.758 34.011
  483. 19 1 5 12 a2 -0.281 1.069 36.744
  484. 20 1 3 10 a2 -0.492 0.894 37.708
  485. --------------------------------------------------------
  486. Target root = 1
  487. Target symmetry = none
  488. Ground state energy = -76.388293056635
  489. Excitation energy = 0.213163030387
  490. Excited state energy = -76.175130026248
  491.  
  492. fn_civecs: ./water.civecs_triplet
  493.  
  494. CI vectors are stored in ./water.civecs_triplet
  495. Line search:
  496. step= 1.00 grad=-4.8D-02 hess= 1.7D-02 energy= -76.175130 mode=downhill
  497. new step= 1.43 predicted energy= -76.178197
  498.  
  499. --------
  500. Step 1
  501. --------
  502.  
  503. NWChem DFT Module
  504. -----------------
  505.  
  506.  
  507. tddft test
  508.  
  509.  
  510.  
  511. Caching 1-el integrals
  512. Time after variat. SCF: 15.0
  513. Time prior to 1st pass: 15.0
  514.  
  515.  
  516. Total DFT energy = -76.370107752640
  517. One electron energy = -120.606124247135
  518. Coulomb energy = 45.653955745004
  519. Exchange-Corr. energy = -9.214450047460
  520. Nuclear repulsion energy = 7.796510796951
  521.  
  522. Numeric. integr. density = 9.999999391108
  523.  
  524. Total iterative time = 0.5s
  525.  
  526.  
  527.  
  528. Occupations of the irreducible representations
  529. ----------------------------------------------
  530.  
  531. irrep alpha beta
  532. -------- -------- --------
  533. a1 3.0 3.0
  534. a2 0.0 0.0
  535. b1 1.0 1.0
  536. b2 1.0 1.0
  537.  
  538. NWChem TDDFT Module
  539. -------------------
  540.  
  541.  
  542. tddft test
  543.  
  544.  
  545.  
  546. 20 smallest eigenvalue differences (eV)
  547. --------------------------------------------------------
  548. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  549. --------------------------------------------------------
  550. 1 1 5 6 b2 -0.278 0.009 7.795
  551. 2 1 4 6 a1 -0.338 0.009 9.426
  552. 3 1 5 7 a2 -0.278 0.096 10.159
  553. 4 1 4 7 b1 -0.338 0.096 11.790
  554. 5 1 3 6 b1 -0.480 0.009 13.308
  555. 6 1 3 7 a1 -0.480 0.096 15.673
  556. 7 1 2 6 a1 -0.935 0.009 25.677
  557. 8 1 5 8 b2 -0.278 0.702 26.655
  558. 9 1 5 9 a2 -0.278 0.750 27.970
  559. 10 1 2 7 b1 -0.935 0.096 28.041
  560. 11 1 4 8 a1 -0.338 0.702 28.287
  561. 12 1 4 9 b1 -0.338 0.750 29.602
  562. 13 1 5 10 a1 -0.278 0.896 31.930
  563. 14 1 5 11 b2 -0.278 0.897 31.973
  564. 15 1 3 8 b1 -0.480 0.702 32.169
  565. 16 1 3 9 a1 -0.480 0.750 33.484
  566. 17 1 4 10 b2 -0.338 0.896 33.562
  567. 18 1 4 11 a1 -0.338 0.897 33.604
  568. 19 1 5 12 a2 -0.278 1.081 36.975
  569. 20 1 3 10 a2 -0.480 0.896 37.444
  570. --------------------------------------------------------
  571. Target root = 1
  572. Target symmetry = none
  573. Ground state energy = -76.370107752640
  574. Excitation energy = 0.189012489731
  575. Excited state energy = -76.181095262909
  576.  
  577. fn_civecs: ./water.civecs_triplet
  578.  
  579. CI vectors are stored in ./water.civecs_triplet
  580.  
  581.  
  582. NWChem TDDFT Gradient Module
  583. ----------------------------
  584.  
  585.  
  586. ./water.civecs_triplet
  587. tddft test
  588.  
  589.  
  590. Calculated gradients of:
  591. Number of Triplet roots 1
  592. Triplet roots 1
  593. TDDFT Energy Check( 1) = 0.18901248973426
  594.  
  595.  
  596. Iterative solution of linear equations
  597. No. of variables 70
  598. No. of equations 1
  599. Maximum subspace 40
  600. Iterations 250
  601. Convergence 1.0D-04
  602. Start time 22.4
  603.  
  604.  
  605. iter nsub residual time
  606. ---- ------ -------- ---------
  607. 1 1 8.11D-01 22.6
  608. 2 2 2.03D-02 22.9
  609. 3 3 4.23D-03 23.1
  610. 4 4 4.62D-04 23.3
  611. 5 5 9.06D-06 23.6
  612. Dipole Moment X 0.00000 Y 0.00000 Z 0.00086
  613.  
  614. No. of electrons (tr(P*S)): 0.1000000E+02
  615.  
  616.  
  617.  
  618. Root 1
  619.  
  620. TDDFT ENERGY GRADIENTS
  621.  
  622. atom coordinates gradient
  623. x y z x y z
  624. 1 O 0.000000 0.000000 0.218803 -0.000000 0.000000 -0.008045
  625. 2 H 1.810950 0.000000 -0.897842 -0.019133 -0.000000 0.004023
  626. 3 H -1.810950 0.000000 -0.897842 0.019133 -0.000000 0.004023
  627.  
  628. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  629. ---- ---------------- -------- -------- -------- -------- -------- --------
  630. @ 1 -76.18109526 -3.7D-02 0.01840 0.01563 0.17924 0.37998 25.0
  631.  
  632.  
  633. Restricting large step in mode 1 eval= 1.1D-02 step= 8.3D-01 new= 3.0D-01
  634.  
  635. NWChem DFT Module
  636. -----------------
  637.  
  638.  
  639. tddft test
  640.  
  641.  
  642.  
  643. Caching 1-el integrals
  644. Time after variat. SCF: 25.0
  645. Time prior to 1st pass: 25.0
  646.  
  647.  
  648. Total DFT energy = -76.347618044300
  649. One electron energy = -120.154626555064
  650. Coulomb energy = 45.455268241821
  651. Exchange-Corr. energy = -9.190520408900
  652. Nuclear repulsion energy = 7.542260677843
  653.  
  654. Numeric. integr. density = 10.000002752693
  655.  
  656. Total iterative time = 0.4s
  657.  
  658.  
  659.  
  660. Occupations of the irreducible representations
  661. ----------------------------------------------
  662.  
  663. irrep alpha beta
  664. -------- -------- --------
  665. a1 3.0 3.0
  666. a2 0.0 0.0
  667. b1 1.0 1.0
  668. b2 1.0 1.0
  669.  
  670. NWChem TDDFT Module
  671. -------------------
  672.  
  673.  
  674. tddft test
  675.  
  676.  
  677.  
  678. 20 smallest eigenvalue differences (eV)
  679. --------------------------------------------------------
  680. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  681. --------------------------------------------------------
  682. 1 1 5 6 b2 -0.272 -0.012 7.083
  683. 2 1 4 6 a1 -0.319 -0.012 8.357
  684. 3 1 5 7 a2 -0.272 0.088 9.798
  685. 4 1 4 7 b1 -0.319 0.088 11.072
  686. 5 1 3 6 b1 -0.477 -0.012 12.652
  687. 6 1 3 7 a1 -0.477 0.088 15.367
  688. 7 1 2 6 a1 -0.920 -0.012 24.719
  689. 8 1 5 8 b2 -0.272 0.669 25.605
  690. 9 1 4 8 a1 -0.319 0.669 26.880
  691. 10 1 2 7 b1 -0.920 0.088 27.434
  692. 11 1 5 9 a2 -0.272 0.753 27.904
  693. 12 1 4 9 b1 -0.319 0.753 29.179
  694. 13 1 3 8 b1 -0.477 0.669 31.174
  695. 14 1 5 10 a1 -0.272 0.899 31.877
  696. 15 1 5 11 b2 -0.272 0.902 31.940
  697. 16 1 4 10 b2 -0.319 0.899 33.151
  698. 17 1 4 11 a1 -0.319 0.902 33.215
  699. 18 1 3 9 a1 -0.477 0.753 33.474
  700. 19 1 5 12 b2 -0.272 1.079 36.772
  701. 20 1 3 10 a2 -0.477 0.899 37.446
  702. --------------------------------------------------------
  703. Target root = 1
  704. Target symmetry = none
  705. Ground state energy = -76.347618044300
  706. Excitation energy = 0.162526394539
  707. Excited state energy = -76.185091649761
  708.  
  709. fn_civecs: ./water.civecs_triplet
  710.  
  711. CI vectors are stored in ./water.civecs_triplet
  712. Line search:
  713. step= 1.00 grad=-4.7D-03 hess= 7.2D-04 energy= -76.185092 mode=downhill
  714. new step= 3.28 predicted energy= -76.188830
  715.  
  716. --------
  717. Step 2
  718. --------
  719.  
  720. NWChem DFT Module
  721. -----------------
  722.  
  723.  
  724. tddft test
  725.  
  726.  
  727.  
  728. Caching 1-el integrals
  729. Time after variat. SCF: 30.6
  730. Time prior to 1st pass: 30.6
  731.  
  732.  
  733. Total DFT energy = -76.283978264841
  734. One electron energy = -119.247904188265
  735. Coulomb energy = 45.082170634804
  736. Exchange-Corr. energy = -9.143775204706
  737. Nuclear repulsion energy = 7.025530493327
  738.  
  739. Numeric. integr. density = 10.000002435202
  740.  
  741. Total iterative time = 0.5s
  742.  
  743.  
  744.  
  745. Occupations of the irreducible representations
  746. ----------------------------------------------
  747.  
  748. irrep alpha beta
  749. -------- -------- --------
  750. a1 3.0 3.0
  751. a2 0.0 0.0
  752. b1 1.0 1.0
  753. b2 1.0 1.0
  754.  
  755. NWChem TDDFT Module
  756. -------------------
  757.  
  758.  
  759. tddft test
  760.  
  761.  
  762.  
  763. 20 smallest eigenvalue differences (eV)
  764. --------------------------------------------------------
  765. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  766. --------------------------------------------------------
  767. 1 1 5 6 b2 -0.257 -0.065 5.208
  768. 2 1 4 6 a1 -0.278 -0.065 5.789
  769. 3 1 5 7 a2 -0.257 0.072 8.946
  770. 4 1 4 7 b1 -0.278 0.072 9.526
  771. 5 1 3 6 b1 -0.461 -0.065 10.773
  772. 6 1 3 7 a1 -0.461 0.072 14.510
  773. 7 1 2 6 a1 -0.889 -0.065 22.403
  774. 8 1 5 8 b2 -0.257 0.635 24.262
  775. 9 1 4 8 a1 -0.278 0.635 24.843
  776. 10 1 2 7 b1 -0.889 0.072 26.140
  777. 11 1 5 9 a2 -0.257 0.736 27.015
  778. 12 1 4 9 b1 -0.278 0.736 27.596
  779. 13 1 3 8 b1 -0.461 0.635 29.826
  780. 14 1 5 10 a1 -0.257 0.910 31.759
  781. 15 1 5 11 b2 -0.257 0.913 31.840
  782. 16 1 4 10 b2 -0.278 0.910 32.340
  783. 17 1 4 11 a1 -0.278 0.913 32.421
  784. 18 1 3 9 a1 -0.461 0.736 32.580
  785. 19 1 5 12 b2 -0.257 1.020 34.742
  786. 20 1 4 12 a1 -0.278 1.020 35.323
  787. --------------------------------------------------------
  788. Target root = 1
  789. Target symmetry = none
  790. Ground state energy = -76.283978264841
  791. Excitation energy = 0.096094587087
  792. Excited state energy = -76.187883677753
  793.  
  794. fn_civecs: ./water.civecs_triplet
  795.  
  796. CI vectors are stored in ./water.civecs_triplet
  797.  
  798.  
  799. NWChem TDDFT Gradient Module
  800. ----------------------------
  801.  
  802.  
  803. ./water.civecs_triplet
  804. tddft test
  805.  
  806.  
  807. Calculated gradients of:
  808. Number of Triplet roots 1
  809. Triplet roots 1
  810. TDDFT Energy Check( 1) = 0.09609458708697
  811.  
  812.  
  813. Iterative solution of linear equations
  814. No. of variables 70
  815. No. of equations 1
  816. Maximum subspace 40
  817. Iterations 250
  818. Convergence 1.0D-04
  819. Start time 37.4
  820.  
  821.  
  822. iter nsub residual time
  823. ---- ------ -------- ---------
  824. 1 1 9.95D-01 37.7
  825. 2 2 2.44D-02 37.9
  826. 3 3 4.07D-03 38.2
  827. 4 4 1.04D-03 38.4
  828. 5 5 1.99D-05 38.7
  829. Dipole Moment X 0.00000 Y -0.00000 Z 1.90054
  830.  
  831. No. of electrons (tr(P*S)): 0.1000000E+02
  832.  
  833.  
  834.  
  835. Root 1
  836.  
  837. TDDFT ENERGY GRADIENTS
  838.  
  839. atom coordinates gradient
  840. x y z x y z
  841. 1 O 0.000000 0.000000 -0.067868 0.000000 -0.000000 0.017049
  842. 2 H 2.249351 0.000000 -0.754506 0.014770 0.000000 -0.008524
  843. 3 H -2.249351 0.000000 -0.754506 -0.014770 -0.000000 -0.008524
  844.  
  845. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  846. ---- ---------------- -------- -------- -------- -------- -------- --------
  847. @ 2 -76.18788368 -6.8D-03 0.01661 0.01384 0.24097 0.45658 40.1
  848.  
  849.  
  850.  
  851. NWChem DFT Module
  852. -----------------
  853.  
  854.  
  855. tddft test
  856.  
  857.  
  858.  
  859. Caching 1-el integrals
  860. Time after variat. SCF: 40.1
  861. Time prior to 1st pass: 40.1
  862.  
  863.  
  864. Total DFT energy = -76.281611211238
  865. One electron energy = -119.612730648041
  866. Coulomb energy = 45.316983724996
  867. Exchange-Corr. energy = -9.162322727293
  868. Nuclear repulsion energy = 7.176458439099
  869.  
  870. Numeric. integr. density = 9.999999956223
  871.  
  872. Total iterative time = 0.5s
  873.  
  874.  
  875.  
  876. Occupations of the irreducible representations
  877. ----------------------------------------------
  878.  
  879. irrep alpha beta
  880. -------- -------- --------
  881. a1 3.0 3.0
  882. a2 0.0 0.0
  883. b1 1.0 1.0
  884. b2 1.0 1.0
  885.  
  886. NWChem TDDFT Module
  887. -------------------
  888.  
  889.  
  890. tddft test
  891.  
  892.  
  893.  
  894. 20 smallest eigenvalue differences (eV)
  895. --------------------------------------------------------
  896. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  897. --------------------------------------------------------
  898. 1 1 5 6 b2 -0.249 -0.065 4.994
  899. 2 1 4 6 a1 -0.261 -0.065 5.332
  900. 3 1 5 7 a2 -0.249 0.087 9.141
  901. 4 1 4 7 b1 -0.261 0.087 9.480
  902. 5 1 3 6 b1 -0.469 -0.065 10.992
  903. 6 1 3 7 a1 -0.469 0.087 15.139
  904. 7 1 2 6 a1 -0.884 -0.065 22.275
  905. 8 1 5 8 b2 -0.249 0.626 23.792
  906. 9 1 4 8 a1 -0.261 0.626 24.131
  907. 10 1 2 7 b1 -0.884 0.087 26.423
  908. 11 1 5 9 a2 -0.249 0.752 27.232
  909. 12 1 4 9 b1 -0.261 0.752 27.571
  910. 13 1 3 8 b1 -0.469 0.626 29.790
  911. 14 1 5 10 a1 -0.249 0.917 31.712
  912. 15 1 5 11 b2 -0.249 0.919 31.783
  913. 16 1 4 10 b2 -0.261 0.917 32.051
  914. 17 1 4 11 a1 -0.261 0.919 32.122
  915. 18 1 3 9 a1 -0.469 0.752 33.230
  916. 19 1 5 12 b2 -0.249 1.025 34.644
  917. 20 1 4 12 a1 -0.261 1.025 34.982
  918. --------------------------------------------------------
  919. Target root = 1
  920. Target symmetry = none
  921. Ground state energy = -76.281611211238
  922. Excitation energy = 0.091163799038
  923. Excited state energy = -76.190447412200
  924.  
  925. fn_civecs: ./water.civecs_triplet
  926.  
  927. CI vectors are stored in ./water.civecs_triplet
  928. Line search:
  929. step= 1.00 grad=-3.0D-03 hess= 4.5D-04 energy= -76.190447 mode=downhill
  930. new step= 3.36 predicted energy= -76.192944
  931.  
  932. --------
  933. Step 3
  934. --------
  935.  
  936. NWChem DFT Module
  937. -----------------
  938.  
  939.  
  940. tddft test
  941.  
  942.  
  943.  
  944. Caching 1-el integrals
  945. Time after variat. SCF: 45.8
  946. Time prior to 1st pass: 45.9
  947.  
  948.  
  949. Total DFT energy = -76.287698343178
  950. One electron energy = -120.492523419510
  951. Coulomb energy = 45.845415651112
  952. Exchange-Corr. energy = -9.206518472752
  953. Nuclear repulsion energy = 7.565927897971
  954.  
  955. Numeric. integr. density = 9.999999042464
  956.  
  957. Total iterative time = 0.6s
  958.  
  959.  
  960.  
  961. Occupations of the irreducible representations
  962. ----------------------------------------------
  963.  
  964. irrep alpha beta
  965. -------- -------- --------
  966. a1 3.0 3.0
  967. a2 0.0 0.0
  968. b1 1.0 1.0
  969. b2 1.0 1.0
  970.  
  971. NWChem TDDFT Module
  972. -------------------
  973.  
  974.  
  975. tddft test
  976.  
  977.  
  978.  
  979. 20 smallest eigenvalue differences (eV)
  980. --------------------------------------------------------
  981. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  982. --------------------------------------------------------
  983. 1 1 5 6 b2 -0.235 -0.051 5.012
  984. 2 1 4 6 a1 -0.236 -0.051 5.028
  985. 3 1 5 7 a2 -0.235 0.117 9.597
  986. 4 1 4 7 b1 -0.236 0.117 9.613
  987. 5 1 3 6 b1 -0.487 -0.051 11.853
  988. 6 1 3 7 a1 -0.487 0.117 16.438
  989. 7 1 2 6 a1 -0.879 -0.051 22.511
  990. 8 1 5 8 b2 -0.235 0.612 23.056
  991. 9 1 4 8 a1 -0.236 0.612 23.073
  992. 10 1 2 7 b1 -0.879 0.117 27.096
  993. 11 1 5 9 a2 -0.235 0.804 28.278
  994. 12 1 4 9 b1 -0.236 0.804 28.295
  995. 13 1 3 8 b1 -0.487 0.612 29.898
  996. 14 1 5 10 a1 -0.235 0.928 31.648
  997. 15 1 5 11 b2 -0.235 0.928 31.653
  998. 16 1 4 10 b2 -0.236 0.928 31.664
  999. 17 1 4 11 a1 -0.236 0.928 31.669
  1000. 18 1 5 12 b2 -0.235 1.050 34.966
  1001. 19 1 4 12 a1 -0.236 1.050 34.982
  1002. 20 1 3 9 a1 -0.487 0.804 35.120
  1003. --------------------------------------------------------
  1004. Target root = 1
  1005. Target symmetry = none
  1006. Ground state energy = -76.287698343178
  1007. Excitation energy = 0.096683757109
  1008. Excited state energy = -76.191014586069
  1009.  
  1010. fn_civecs: ./water.civecs_triplet
  1011.  
  1012. CI vectors are stored in ./water.civecs_triplet
  1013.  
  1014.  
  1015. NWChem TDDFT Gradient Module
  1016. ----------------------------
  1017.  
  1018.  
  1019. ./water.civecs_triplet
  1020. tddft test
  1021.  
  1022.  
  1023. Calculated gradients of:
  1024. Number of Triplet roots 1
  1025. Triplet roots 1
  1026. TDDFT Energy Check( 1) = 0.09668375710663
  1027.  
  1028.  
  1029. Iterative solution of linear equations
  1030. No. of variables 70
  1031. No. of equations 1
  1032. Maximum subspace 40
  1033. Iterations 250
  1034. Convergence 1.0D-04
  1035. Start time 52.3
  1036.  
  1037.  
  1038. iter nsub residual time
  1039. ---- ------ -------- ---------
  1040. 1 1 8.35D-01 52.5
  1041. 2 2 1.71D-02 52.8
  1042. 3 3 2.70D-03 53.0
  1043. 4 4 2.02D-04 53.3
  1044. 5 5 3.27D-06 53.6
  1045. Dipole Moment X 0.00000 Y -0.00000 Z 4.71939
  1046.  
  1047. No. of electrons (tr(P*S)): 0.1000000E+02
  1048.  
  1049.  
  1050.  
  1051. Root 1
  1052.  
  1053. TDDFT ENERGY GRADIENTS
  1054.  
  1055. atom coordinates gradient
  1056. x y z x y z
  1057. 1 O 0.000000 0.000000 -0.452325 0.000000 0.000000 -0.000503
  1058. 2 H 2.178140 0.000000 -0.562278 -0.023058 0.000000 0.000252
  1059. 3 H -2.178140 0.000000 -0.562278 0.023058 0.000000 0.000252
  1060.  
  1061. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1062. ---- ---------------- -------- -------- -------- -------- -------- --------
  1063. @ 3 -76.19101459 -3.1D-03 0.02304 0.01882 0.16162 0.39297 55.0
  1064.  
  1065.  
  1066.  
  1067. NWChem DFT Module
  1068. -----------------
  1069.  
  1070.  
  1071. tddft test
  1072.  
  1073.  
  1074.  
  1075. Caching 1-el integrals
  1076. Time after variat. SCF: 55.0
  1077. Time prior to 1st pass: 55.0
  1078.  
  1079.  
  1080. Total DFT energy = -76.260039236517
  1081. One electron energy = -119.883147644081
  1082. Coulomb energy = 45.575787675307
  1083. Exchange-Corr. energy = -9.176771466090
  1084. Nuclear repulsion energy = 7.224092198347
  1085.  
  1086. Numeric. integr. density = 9.999999241152
  1087.  
  1088. Total iterative time = 0.6s
  1089.  
  1090.  
  1091.  
  1092. Occupations of the irreducible representations
  1093. ----------------------------------------------
  1094.  
  1095. irrep alpha beta
  1096. -------- -------- --------
  1097. a1 3.0 3.0
  1098. a2 0.0 0.0
  1099. b1 1.0 1.0
  1100. b2 1.0 1.0
  1101.  
  1102. NWChem TDDFT Module
  1103. -------------------
  1104.  
  1105.  
  1106. tddft test
  1107.  
  1108.  
  1109.  
  1110. 20 smallest eigenvalue differences (eV)
  1111. --------------------------------------------------------
  1112. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1113. --------------------------------------------------------
  1114. 1 1 5 6 b2 -0.227 -0.076 4.126
  1115. 2 1 4 6 a1 -0.227 -0.076 4.127
  1116. 3 1 5 7 a2 -0.227 0.102 8.964
  1117. 4 1 4 7 b1 -0.227 0.102 8.965
  1118. 5 1 3 6 b1 -0.466 -0.076 10.632
  1119. 6 1 3 7 a1 -0.466 0.102 15.469
  1120. 7 1 2 6 a1 -0.861 -0.076 21.372
  1121. 8 1 5 8 b2 -0.227 0.616 22.951
  1122. 9 1 4 8 a1 -0.227 0.616 22.952
  1123. 10 1 2 7 b1 -0.861 0.102 26.210
  1124. 11 1 5 9 a2 -0.227 0.764 26.988
  1125. 12 1 4 9 b1 -0.227 0.764 26.988
  1126. 13 1 3 8 b1 -0.466 0.616 29.457
  1127. 14 1 5 10 a1 -0.227 0.933 31.583
  1128. 15 1 5 11 b2 -0.227 0.933 31.584
  1129. 16 1 4 10 b2 -0.227 0.933 31.584
  1130. 17 1 4 11 a1 -0.227 0.933 31.585
  1131. 18 1 3 9 a1 -0.466 0.764 33.493
  1132. 19 1 5 12 b2 -0.227 1.033 34.300
  1133. 20 1 4 12 a1 -0.227 1.033 34.301
  1134. --------------------------------------------------------
  1135. Target root = 1
  1136. Target symmetry = none
  1137. Ground state energy = -76.260039236517
  1138. Excitation energy = 0.066117783906
  1139. Excited state energy = -76.193921452610
  1140.  
  1141. fn_civecs: ./water.civecs_triplet
  1142.  
  1143. CI vectors are stored in ./water.civecs_triplet
  1144. Line search:
  1145. step= 1.00 grad=-4.8D-03 hess= 1.9D-03 energy= -76.193921 mode=downhill
  1146. new step= 1.27 predicted energy= -76.194055
  1147.  
  1148. --------
  1149. Step 4
  1150. --------
  1151.  
  1152. NWChem DFT Module
  1153. -----------------
  1154.  
  1155.  
  1156. tddft test
  1157.  
  1158.  
  1159.  
  1160. Caching 1-el integrals
  1161. Time after variat. SCF: 60.4
  1162. Time prior to 1st pass: 60.4
  1163.  
  1164.  
  1165. Total DFT energy = -76.252943240148
  1166. One electron energy = -119.714459761400
  1167. Coulomb energy = 45.495922664114
  1168. Exchange-Corr. energy = -9.168674173304
  1169. Nuclear repulsion energy = 7.134268030443
  1170.  
  1171. Numeric. integr. density = 10.000000277308
  1172.  
  1173. Total iterative time = 0.5s
  1174.  
  1175.  
  1176.  
  1177. Occupations of the irreducible representations
  1178. ----------------------------------------------
  1179.  
  1180. irrep alpha beta
  1181. -------- -------- --------
  1182. a1 3.0 3.0
  1183. a2 0.0 0.0
  1184. b1 1.0 1.0
  1185. b2 1.0 1.0
  1186.  
  1187. NWChem TDDFT Module
  1188. -------------------
  1189.  
  1190.  
  1191. tddft test
  1192.  
  1193.  
  1194.  
  1195. 20 smallest eigenvalue differences (eV)
  1196. --------------------------------------------------------
  1197. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1198. --------------------------------------------------------
  1199. 1 1 5 6 b2 -0.226 -0.082 3.924
  1200. 2 1 4 6 a1 -0.226 -0.082 3.929
  1201. 3 1 5 7 a2 -0.226 0.097 8.800
  1202. 4 1 4 7 b1 -0.226 0.097 8.805
  1203. 5 1 3 6 b1 -0.461 -0.082 10.326
  1204. 6 1 3 7 a1 -0.461 0.097 15.202
  1205. 7 1 2 6 a1 -0.858 -0.082 21.108
  1206. 8 1 5 8 b2 -0.226 0.618 22.971
  1207. 9 1 4 8 a1 -0.226 0.618 22.976
  1208. 10 1 2 7 b1 -0.858 0.097 25.984
  1209. 11 1 5 9 a2 -0.226 0.755 26.688
  1210. 12 1 4 9 b1 -0.226 0.755 26.693
  1211. 13 1 3 8 b1 -0.461 0.618 29.373
  1212. 14 1 5 10 a1 -0.226 0.934 31.573
  1213. 15 1 5 11 b2 -0.226 0.934 31.575
  1214. 16 1 4 10 b2 -0.226 0.934 31.578
  1215. 17 1 4 11 a1 -0.226 0.934 31.580
  1216. 18 1 3 9 a1 -0.461 0.755 33.090
  1217. 19 1 5 12 b2 -0.226 1.029 34.138
  1218. 20 1 4 12 a1 -0.226 1.029 34.144
  1219. --------------------------------------------------------
  1220. Target root = 1
  1221. Target symmetry = none
  1222. Ground state energy = -76.252943240148
  1223. Excitation energy = 0.058973336062
  1224. Excited state energy = -76.193969904086
  1225.  
  1226. fn_civecs: ./water.civecs_triplet
  1227.  
  1228. CI vectors are stored in ./water.civecs_triplet
  1229.  
  1230.  
  1231. NWChem TDDFT Gradient Module
  1232. ----------------------------
  1233.  
  1234.  
  1235. ./water.civecs_triplet
  1236. tddft test
  1237.  
  1238.  
  1239. Calculated gradients of:
  1240. Number of Triplet roots 1
  1241. Triplet roots 1
  1242. TDDFT Energy Check( 1) = 0.05897333606224
  1243.  
  1244.  
  1245. Iterative solution of linear equations
  1246. No. of variables 70
  1247. No. of equations 1
  1248. Maximum subspace 40
  1249. Iterations 250
  1250. Convergence 1.0D-04
  1251. Start time 66.7
  1252.  
  1253.  
  1254. iter nsub residual time
  1255. ---- ------ -------- ---------
  1256. 1 1 8.96D-01 67.0
  1257. 2 2 2.21D-02 67.2
  1258. 3 3 3.71D-03 67.5
  1259. 4 4 1.79D-03 67.7
  1260. 5 5 9.14D-05 68.0
  1261. Dipole Moment X 0.00000 Y 0.00000 Z 5.56323
  1262.  
  1263. No. of electrons (tr(P*S)): 0.1000000E+02
  1264.  
  1265.  
  1266.  
  1267. Root 1
  1268.  
  1269. TDDFT ENERGY GRADIENTS
  1270.  
  1271. atom coordinates gradient
  1272. x y z x y z
  1273. 1 O 0.000000 0.000000 -0.568640 0.000000 -0.000000 -0.002250
  1274. 2 H 2.311908 0.000000 -0.504120 0.000679 0.000000 0.001125
  1275. 3 H -2.311908 0.000000 -0.504120 -0.000679 0.000000 0.001125
  1276.  
  1277. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1278. ---- ---------------- -------- -------- -------- -------- -------- --------
  1279. @ 4 -76.19396990 -3.0D-03 0.00135 0.00097 0.07880 0.12711 69.3
  1280.  
  1281.  
  1282. Restricting large step in mode 1 eval= 4.0D-03 step= 3.3D-01 new= 3.0D-01
  1283. Restricting overall step due to large component. alpha= 1.00
  1284.  
  1285. NWChem DFT Module
  1286. -----------------
  1287.  
  1288.  
  1289. tddft test
  1290.  
  1291.  
  1292.  
  1293. Caching 1-el integrals
  1294. Time after variat. SCF: 69.3
  1295. Time prior to 1st pass: 69.4
  1296.  
  1297.  
  1298. Total DFT energy = -76.252283111299
  1299. One electron energy = -119.660437715974
  1300. Coulomb energy = 45.462468990581
  1301. Exchange-Corr. energy = -9.165970033733
  1302. Nuclear repulsion energy = 7.111655647827
  1303.  
  1304. Numeric. integr. density = 10.000000886447
  1305.  
  1306. Total iterative time = 0.5s
  1307.  
  1308.  
  1309.  
  1310. Occupations of the irreducible representations
  1311. ----------------------------------------------
  1312.  
  1313. irrep alpha beta
  1314. -------- -------- --------
  1315. a1 3.0 3.0
  1316. a2 0.0 0.0
  1317. b1 1.0 1.0
  1318. b2 1.0 1.0
  1319.  
  1320. NWChem TDDFT Module
  1321. -------------------
  1322.  
  1323.  
  1324. tddft test
  1325.  
  1326.  
  1327.  
  1328. 20 smallest eigenvalue differences (eV)
  1329. --------------------------------------------------------
  1330. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1331. --------------------------------------------------------
  1332. 1 1 5 6 b2 -0.227 -0.083 3.924
  1333. 2 1 4 6 a1 -0.228 -0.083 3.941
  1334. 3 1 5 7 a2 -0.227 0.095 8.776
  1335. 4 1 4 7 b1 -0.228 0.095 8.794
  1336. 5 1 3 6 b1 -0.461 -0.083 10.276
  1337. 6 1 3 7 a1 -0.461 0.095 15.129
  1338. 7 1 2 6 a1 -0.858 -0.083 21.097
  1339. 8 1 5 8 b2 -0.227 0.619 23.021
  1340. 9 1 4 8 a1 -0.228 0.619 23.038
  1341. 10 1 2 7 b1 -0.858 0.095 25.950
  1342. 11 1 5 9 a2 -0.227 0.752 26.643
  1343. 12 1 4 9 b1 -0.228 0.752 26.661
  1344. 13 1 3 8 b1 -0.461 0.619 29.374
  1345. 14 1 5 10 a1 -0.227 0.933 31.579
  1346. 15 1 5 11 b2 -0.227 0.934 31.584
  1347. 16 1 4 10 b2 -0.228 0.933 31.597
  1348. 17 1 4 11 a1 -0.228 0.934 31.601
  1349. 18 1 3 9 a1 -0.461 0.752 32.996
  1350. 19 1 5 12 b2 -0.227 1.027 34.116
  1351. 20 1 4 12 a1 -0.228 1.027 34.134
  1352. --------------------------------------------------------
  1353. Target root = 1
  1354. Target symmetry = none
  1355. Ground state energy = -76.252283111299
  1356. Excitation energy = 0.058505491468
  1357. Excited state energy = -76.193777619830
  1358.  
  1359. fn_civecs: ./water.civecs_triplet
  1360.  
  1361. CI vectors are stored in ./water.civecs_triplet
  1362. Line search:
  1363. step= 1.00 grad=-4.1D-04 hess= 6.0D-04 energy= -76.193778 mode=bracket
  1364. new step= 0.34 predicted energy= -76.194039
  1365.  
  1366. --------
  1367. Step 5
  1368. --------
  1369.  
  1370. NWChem DFT Module
  1371. -----------------
  1372.  
  1373.  
  1374. tddft test
  1375.  
  1376.  
  1377.  
  1378. Caching 1-el integrals
  1379. Time after variat. SCF: 74.6
  1380. Time prior to 1st pass: 74.6
  1381.  
  1382.  
  1383. Total DFT energy = -76.252390821704
  1384. One electron energy = -119.719615097672
  1385. Coulomb energy = 45.502194579896
  1386. Exchange-Corr. energy = -9.169002620229
  1387. Nuclear repulsion energy = 7.134032316301
  1388.  
  1389. Numeric. integr. density = 10.000000074552
  1390.  
  1391. Total iterative time = 0.5s
  1392.  
  1393.  
  1394.  
  1395. Occupations of the irreducible representations
  1396. ----------------------------------------------
  1397.  
  1398. irrep alpha beta
  1399. -------- -------- --------
  1400. a1 3.0 3.0
  1401. a2 0.0 0.0
  1402. b1 1.0 1.0
  1403. b2 1.0 1.0
  1404.  
  1405. NWChem TDDFT Module
  1406. -------------------
  1407.  
  1408.  
  1409. tddft test
  1410.  
  1411.  
  1412.  
  1413. 20 smallest eigenvalue differences (eV)
  1414. --------------------------------------------------------
  1415. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1416. --------------------------------------------------------
  1417. 1 1 5 6 b2 -0.225 -0.082 3.900
  1418. 2 1 4 6 a1 -0.225 -0.082 3.900
  1419. 3 1 5 7 a2 -0.225 0.098 8.791
  1420. 4 1 4 7 b1 -0.225 0.098 8.791
  1421. 5 1 3 6 b1 -0.461 -0.082 10.313
  1422. 6 1 3 7 a1 -0.461 0.098 15.204
  1423. 7 1 2 6 a1 -0.857 -0.082 21.082
  1424. 8 1 5 8 b2 -0.225 0.618 22.951
  1425. 9 1 4 8 a1 -0.225 0.618 22.951
  1426. 10 1 2 7 b1 -0.857 0.098 25.973
  1427. 11 1 5 9 a2 -0.225 0.755 26.674
  1428. 12 1 4 9 b1 -0.225 0.755 26.674
  1429. 13 1 3 8 b1 -0.461 0.618 29.364
  1430. 14 1 5 10 b2 -0.225 0.935 31.569
  1431. 15 1 5 11 a1 -0.225 0.935 31.569
  1432. 16 1 4 10 a1 -0.225 0.935 31.569
  1433. 17 1 4 11 b2 -0.225 0.935 31.569
  1434. 18 1 3 9 a1 -0.461 0.755 33.087
  1435. 19 1 5 12 b2 -0.225 1.029 34.130
  1436. 20 1 4 12 a1 -0.225 1.029 34.130
  1437. --------------------------------------------------------
  1438. Target root = 1
  1439. Target symmetry = none
  1440. Ground state energy = -76.252390821704
  1441. Excitation energy = 0.058355778805
  1442. Excited state energy = -76.194035042900
  1443.  
  1444. fn_civecs: ./water.civecs_triplet
  1445.  
  1446. CI vectors are stored in ./water.civecs_triplet
  1447.  
  1448.  
  1449. NWChem TDDFT Gradient Module
  1450. ----------------------------
  1451.  
  1452.  
  1453. ./water.civecs_triplet
  1454. tddft test
  1455.  
  1456.  
  1457. Calculated gradients of:
  1458. Number of Triplet roots 1
  1459. Triplet roots 1
  1460. TDDFT Energy Check( 1) = 0.05835577880215
  1461.  
  1462.  
  1463. Iterative solution of linear equations
  1464. No. of variables 70
  1465. No. of equations 1
  1466. Maximum subspace 40
  1467. Iterations 250
  1468. Convergence 1.0D-04
  1469. Start time 80.6
  1470.  
  1471.  
  1472. iter nsub residual time
  1473. ---- ------ -------- ---------
  1474. 1 1 9.00D-01 80.8
  1475. 2 2 2.72D-02 81.1
  1476. 3 3 3.65D-04 81.3
  1477. 4 4 4.63D-05 81.6
  1478. Dipole Moment X 0.00000 Y 0.00000 Z 5.26730
  1479.  
  1480. No. of electrons (tr(P*S)): 0.1000000E+02
  1481.  
  1482.  
  1483.  
  1484. Root 1
  1485.  
  1486. TDDFT ENERGY GRADIENTS
  1487.  
  1488. atom coordinates gradient
  1489. x y z x y z
  1490. 1 O 0.000000 0.000000 -0.527128 0.000000 -0.000000 -0.000131
  1491. 2 H 2.312856 0.000000 -0.524876 0.000868 0.000000 0.000065
  1492. 3 H -2.312856 0.000000 -0.524876 -0.000868 0.000000 0.000065
  1493.  
  1494. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1495. ---- ---------------- -------- -------- -------- -------- -------- --------
  1496. @ 5 -76.19403504 -6.5D-05 0.00087 0.00071 0.01705 0.04159 82.9
  1497.  
  1498.  
  1499.  
  1500. NWChem DFT Module
  1501. -----------------
  1502.  
  1503.  
  1504. tddft test
  1505.  
  1506.  
  1507.  
  1508. Caching 1-el integrals
  1509. Time after variat. SCF: 82.9
  1510. Time prior to 1st pass: 82.9
  1511.  
  1512. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1513.  
  1514. Symmetry fudging
  1515.  
  1516.  
  1517. Total DFT energy = -76.253676506302
  1518. One electron energy = -119.747152799026
  1519. Coulomb energy = 45.514601583377
  1520. Exchange-Corr. energy = -9.170293847589
  1521. Nuclear repulsion energy = 7.149168556937
  1522.  
  1523. Numeric. integr. density = 9.999999956821
  1524.  
  1525. Total iterative time = 0.5s
  1526.  
  1527.  
  1528.  
  1529. Occupations of the irreducible representations
  1530. ----------------------------------------------
  1531.  
  1532. irrep alpha beta
  1533. -------- -------- --------
  1534. a1 3.0 3.0
  1535. a2 0.0 0.0
  1536. b1 1.0 1.0
  1537. b2 1.0 1.0
  1538.  
  1539. NWChem TDDFT Module
  1540. -------------------
  1541.  
  1542.  
  1543. tddft test
  1544.  
  1545.  
  1546.  
  1547. 20 smallest eigenvalue differences (eV)
  1548. --------------------------------------------------------
  1549. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1550. --------------------------------------------------------
  1551. 1 1 5 6 b2 -0.226 -0.081 3.937
  1552. 2 1 4 6 a1 -0.226 -0.081 3.937
  1553. 3 1 5 7 a2 -0.226 0.098 8.820
  1554. 4 1 4 7 b1 -0.226 0.098 8.820
  1555. 5 1 3 6 b1 -0.462 -0.081 10.366
  1556. 6 1 3 7 a1 -0.462 0.098 15.249
  1557. 7 1 2 6 a1 -0.858 -0.081 21.130
  1558. 8 1 5 8 b2 -0.226 0.618 22.950
  1559. 9 1 4 8 a1 -0.226 0.618 22.950
  1560. 10 1 2 7 b1 -0.858 0.098 26.012
  1561. 11 1 5 9 a2 -0.226 0.756 26.725
  1562. 12 1 4 9 b1 -0.226 0.756 26.725
  1563. 13 1 3 8 b1 -0.462 0.618 29.379
  1564. 14 1 5 10 a1 -0.226 0.935 31.572
  1565. 15 1 5 11 b2 -0.226 0.935 31.572
  1566. 16 1 4 10 b2 -0.226 0.935 31.572
  1567. 17 1 4 11 a1 -0.226 0.935 31.572
  1568. 18 1 3 9 a1 -0.462 0.756 33.154
  1569. 19 1 5 12 b2 -0.226 1.030 34.158
  1570. 20 1 4 12 a1 -0.226 1.030 34.158
  1571. --------------------------------------------------------
  1572. Target root = 1
  1573. Target symmetry = none
  1574. Ground state energy = -76.253676506302
  1575. Excitation energy = 0.059638812663
  1576. Excited state energy = -76.194037693639
  1577.  
  1578. fn_civecs: ./water.civecs_triplet
  1579.  
  1580. CI vectors are stored in ./water.civecs_triplet
  1581. Line search:
  1582. step= 1.00 grad=-9.1D-06 hess= 6.4D-06 energy= -76.194038 mode=downhill
  1583. new step= 0.71 predicted energy= -76.194038
  1584.  
  1585. --------
  1586. Step 6
  1587. --------
  1588.  
  1589. NWChem DFT Module
  1590. -----------------
  1591.  
  1592.  
  1593. tddft test
  1594.  
  1595.  
  1596.  
  1597. Caching 1-el integrals
  1598. Time after variat. SCF: 87.9
  1599. Time prior to 1st pass: 87.9
  1600.  
  1601. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1602.  
  1603. Symmetry fudging
  1604.  
  1605. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1606.  
  1607. Symmetry fudging
  1608.  
  1609.  
  1610. Total DFT energy = -76.253298230269
  1611. One electron energy = -119.738965864805
  1612. Coulomb energy = 45.510856211670
  1613. Exchange-Corr. energy = -9.169902232267
  1614. Nuclear repulsion energy = 7.144713655132
  1615.  
  1616. Numeric. integr. density = 9.999999992799
  1617.  
  1618. Total iterative time = 0.4s
  1619.  
  1620.  
  1621.  
  1622. Occupations of the irreducible representations
  1623. ----------------------------------------------
  1624.  
  1625. irrep alpha beta
  1626. -------- -------- --------
  1627. a1 3.0 3.0
  1628. a2 0.0 0.0
  1629. b1 1.0 1.0
  1630. b2 1.0 1.0
  1631.  
  1632. NWChem TDDFT Module
  1633. -------------------
  1634.  
  1635.  
  1636. tddft test
  1637.  
  1638.  
  1639.  
  1640. 20 smallest eigenvalue differences (eV)
  1641. --------------------------------------------------------
  1642. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1643. --------------------------------------------------------
  1644. 1 1 5 6 b2 -0.226 -0.081 3.926
  1645. 2 1 4 6 a1 -0.226 -0.081 3.926
  1646. 3 1 5 7 a2 -0.226 0.098 8.811
  1647. 4 1 4 7 b1 -0.226 0.098 8.811
  1648. 5 1 3 6 b1 -0.462 -0.081 10.351
  1649. 6 1 3 7 a1 -0.462 0.098 15.236
  1650. 7 1 2 6 a1 -0.857 -0.081 21.116
  1651. 8 1 5 8 b2 -0.226 0.618 22.950
  1652. 9 1 4 8 a1 -0.226 0.618 22.950
  1653. 10 1 2 7 b1 -0.857 0.098 26.001
  1654. 11 1 5 9 a2 -0.226 0.756 26.710
  1655. 12 1 4 9 b1 -0.226 0.756 26.710
  1656. 13 1 3 8 b1 -0.462 0.618 29.374
  1657. 14 1 5 10 a1 -0.226 0.935 31.571
  1658. 15 1 5 11 b2 -0.226 0.935 31.571
  1659. 16 1 4 10 b2 -0.226 0.935 31.571
  1660. 17 1 4 11 a1 -0.226 0.935 31.571
  1661. 18 1 3 9 a1 -0.462 0.756 33.134
  1662. 19 1 5 12 b2 -0.226 1.029 34.150
  1663. 20 1 4 12 a1 -0.226 1.029 34.150
  1664. --------------------------------------------------------
  1665. Target root = 1
  1666. Target symmetry = none
  1667. Ground state energy = -76.253298230269
  1668. Excitation energy = 0.059261117294
  1669. Excited state energy = -76.194037112975
  1670.  
  1671. fn_civecs: ./water.civecs_triplet
  1672.  
  1673. CI vectors are stored in ./water.civecs_triplet
  1674.  
  1675.  
  1676. NWChem TDDFT Gradient Module
  1677. ----------------------------
  1678.  
  1679.  
  1680. ./water.civecs_triplet
  1681. tddft test
  1682.  
  1683.  
  1684. Calculated gradients of:
  1685. Number of Triplet roots 1
  1686. Triplet roots 1
  1687. TDDFT Energy Check( 1) = 0.05926111729154
  1688.  
  1689.  
  1690. Iterative solution of linear equations
  1691. No. of variables 70
  1692. No. of equations 1
  1693. Maximum subspace 40
  1694. Iterations 250
  1695. Convergence 1.0D-04
  1696. Start time 94.0
  1697.  
  1698.  
  1699. iter nsub residual time
  1700. ---- ------ -------- ---------
  1701. 1 1 8.98D-01 94.3
  1702. 2 2 2.70D-02 94.5
  1703. 3 3 3.61D-04 94.8
  1704. 4 4 4.10D-05 95.0
  1705. Dipole Moment X 0.00000 Y -0.00000 Z 5.25166
  1706.  
  1707. No. of electrons (tr(P*S)): 0.1000000E+02
  1708.  
  1709.  
  1710.  
  1711. Root 1
  1712.  
  1713. TDDFT ENERGY GRADIENTS
  1714.  
  1715. atom coordinates gradient
  1716. x y z x y z
  1717. 1 O 0.000000 0.000000 -0.524982 0.000000 0.000000 0.000031
  1718. 2 H 2.309400 0.000000 -0.525949 0.000317 -0.000000 -0.000015
  1719. 3 H -2.309400 0.000000 -0.525949 -0.000317 -0.000000 -0.000015
  1720.  
  1721. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1722. ---- ---------------- -------- -------- -------- -------- -------- --------
  1723. @ 6 -76.19403711 -2.1D-06 0.00032 0.00026 0.00185 0.00346 96.4
  1724. ok ok
  1725.  
  1726.  
  1727. NWChem DFT Module
  1728. -----------------
  1729.  
  1730.  
  1731. tddft test
  1732.  
  1733.  
  1734.  
  1735. Caching 1-el integrals
  1736. Time after variat. SCF: 96.4
  1737. Time prior to 1st pass: 96.4
  1738.  
  1739. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1740.  
  1741. Symmetry fudging
  1742.  
  1743. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1744.  
  1745. Symmetry fudging
  1746.  
  1747. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1748.  
  1749. Symmetry fudging
  1750.  
  1751.  
  1752. Total DFT energy = -76.253829290862
  1753. One electron energy = -119.749740075742
  1754. Coulomb energy = 45.515285987690
  1755. Exchange-Corr. energy = -9.170354343207
  1756. Nuclear repulsion energy = 7.150979140397
  1757.  
  1758. Numeric. integr. density = 9.999999941370
  1759.  
  1760. Total iterative time = 0.3s
  1761.  
  1762.  
  1763.  
  1764. Occupations of the irreducible representations
  1765. ----------------------------------------------
  1766.  
  1767. irrep alpha beta
  1768. -------- -------- --------
  1769. a1 3.0 3.0
  1770. a2 0.0 0.0
  1771. b1 1.0 1.0
  1772. b2 1.0 1.0
  1773.  
  1774. NWChem TDDFT Module
  1775. -------------------
  1776.  
  1777.  
  1778. tddft test
  1779.  
  1780.  
  1781.  
  1782. 20 smallest eigenvalue differences (eV)
  1783. --------------------------------------------------------
  1784. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1785. --------------------------------------------------------
  1786. 1 1 5 6 b2 -0.226 -0.081 3.942
  1787. 2 1 4 6 a1 -0.226 -0.081 3.942
  1788. 3 1 5 7 a2 -0.226 0.099 8.823
  1789. 4 1 4 7 b1 -0.226 0.099 8.823
  1790. 5 1 3 6 b1 -0.462 -0.081 10.373
  1791. 6 1 3 7 a1 -0.462 0.099 15.254
  1792. 7 1 2 6 a1 -0.858 -0.081 21.135
  1793. 8 1 5 8 b2 -0.226 0.618 22.950
  1794. 9 1 4 8 a1 -0.226 0.618 22.950
  1795. 10 1 2 7 b1 -0.858 0.099 26.017
  1796. 11 1 5 9 a2 -0.226 0.757 26.731
  1797. 12 1 4 9 b1 -0.226 0.757 26.731
  1798. 13 1 3 8 b1 -0.462 0.618 29.380
  1799. 14 1 5 10 a1 -0.226 0.935 31.572
  1800. 15 1 5 11 b2 -0.226 0.935 31.572
  1801. 16 1 4 10 b2 -0.226 0.935 31.572
  1802. 17 1 4 11 a1 -0.226 0.935 31.572
  1803. 18 1 3 9 a1 -0.462 0.757 33.162
  1804. 19 1 5 12 b2 -0.226 1.030 34.161
  1805. 20 1 4 12 a1 -0.226 1.030 34.161
  1806. --------------------------------------------------------
  1807. Target root = 1
  1808. Target symmetry = none
  1809. Ground state energy = -76.253829290862
  1810. Excitation energy = 0.059794492961
  1811. Excited state energy = -76.194034797902
  1812.  
  1813. fn_civecs: ./water.civecs_triplet
  1814.  
  1815. CI vectors are stored in ./water.civecs_triplet
  1816. Line search:
  1817. step= 1.00 grad=-1.3D-06 hess= 3.6D-06 energy= -76.194035 mode=bracket
  1818. new step= 0.18 predicted energy= -76.194037
  1819.  
  1820. --------
  1821. Step 7
  1822. --------
  1823.  
  1824. NWChem DFT Module
  1825. -----------------
  1826.  
  1827.  
  1828. tddft test
  1829.  
  1830.  
  1831.  
  1832. Caching 1-el integrals
  1833. Time after variat. SCF: 101.2
  1834. Time prior to 1st pass: 101.3
  1835.  
  1836. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1837.  
  1838. Symmetry fudging
  1839.  
  1840. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1841.  
  1842. Symmetry fudging
  1843.  
  1844. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  1845.  
  1846. Symmetry fudging
  1847.  
  1848.  
  1849. Total DFT energy = -76.253392813257
  1850. One electron energy = -119.741658609165
  1851. Coulomb energy = 45.512522840725
  1852. Exchange-Corr. energy = -9.170085680312
  1853. Nuclear repulsion energy = 7.145828635494
  1854.  
  1855. Numeric. integr. density = 9.999999984028
  1856.  
  1857. Total iterative time = 0.3s
  1858.  
  1859.  
  1860.  
  1861. Occupations of the irreducible representations
  1862. ----------------------------------------------
  1863.  
  1864. irrep alpha beta
  1865. -------- -------- --------
  1866. a1 3.0 3.0
  1867. a2 0.0 0.0
  1868. b1 1.0 1.0
  1869. b2 1.0 1.0
  1870.  
  1871. NWChem TDDFT Module
  1872. -------------------
  1873.  
  1874.  
  1875. tddft test
  1876.  
  1877.  
  1878.  
  1879. 20 smallest eigenvalue differences (eV)
  1880. --------------------------------------------------------
  1881. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  1882. --------------------------------------------------------
  1883. 1 1 5 6 b2 -0.226 -0.081 3.929
  1884. 2 1 4 6 a1 -0.226 -0.081 3.929
  1885. 3 1 5 7 a2 -0.226 0.098 8.813
  1886. 4 1 4 7 b1 -0.226 0.098 8.813
  1887. 5 1 3 6 b1 -0.462 -0.081 10.355
  1888. 6 1 3 7 a1 -0.462 0.098 15.239
  1889. 7 1 2 6 a1 -0.857 -0.081 21.119
  1890. 8 1 5 8 b2 -0.226 0.618 22.950
  1891. 9 1 4 8 a1 -0.226 0.618 22.950
  1892. 10 1 2 7 b1 -0.857 0.098 26.003
  1893. 11 1 5 9 a2 -0.226 0.756 26.714
  1894. 12 1 4 9 b1 -0.226 0.756 26.714
  1895. 13 1 3 8 b1 -0.462 0.618 29.375
  1896. 14 1 5 10 a1 -0.226 0.935 31.571
  1897. 15 1 5 11 b2 -0.226 0.935 31.571
  1898. 16 1 4 10 b2 -0.226 0.935 31.571
  1899. 17 1 4 11 a1 -0.226 0.935 31.571
  1900. 18 1 3 9 a1 -0.462 0.756 33.139
  1901. 19 1 5 12 b2 -0.226 1.029 34.152
  1902. 20 1 4 12 a1 -0.226 1.029 34.152
  1903. --------------------------------------------------------
  1904. Target root = 1
  1905. Target symmetry = none
  1906. Ground state energy = -76.253392813257
  1907. Excitation energy = 0.059353747842
  1908. Excited state energy = -76.194039065415
  1909.  
  1910. fn_civecs: ./water.civecs_triplet
  1911.  
  1912. CI vectors are stored in ./water.civecs_triplet
  1913.  
  1914.  
  1915. NWChem TDDFT Gradient Module
  1916. ----------------------------
  1917.  
  1918.  
  1919. ./water.civecs_triplet
  1920. tddft test
  1921.  
  1922.  
  1923. Calculated gradients of:
  1924. Number of Triplet roots 1
  1925. Triplet roots 1
  1926. TDDFT Energy Check( 1) = 0.05935374783999
  1927.  
  1928.  
  1929. Iterative solution of linear equations
  1930. No. of variables 70
  1931. No. of equations 1
  1932. Maximum subspace 40
  1933. Iterations 250
  1934. Convergence 1.0D-04
  1935. Start time 107.1
  1936.  
  1937.  
  1938. iter nsub residual time
  1939. ---- ------ -------- ---------
  1940. 1 1 8.98D-01 107.3
  1941. 2 2 2.70D-02 107.6
  1942. 3 3 3.61D-04 107.8
  1943. 4 4 4.05D-05 108.1
  1944. Dipole Moment X 0.00000 Y -0.00000 Z 5.25163
  1945.  
  1946. No. of electrons (tr(P*S)): 0.1000000E+02
  1947.  
  1948.  
  1949.  
  1950. Root 1
  1951.  
  1952. TDDFT ENERGY GRADIENTS
  1953.  
  1954. atom coordinates gradient
  1955. x y z x y z
  1956. 1 O 0.000000 0.000000 -0.524980 0.000000 0.000000 0.000032
  1957. 2 H 2.309039 0.000000 -0.525950 0.000259 -0.000000 -0.000016
  1958. 3 H -2.309039 0.000000 -0.525950 -0.000259 -0.000000 -0.000016
  1959.  
  1960. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1961. ---- ---------------- -------- -------- -------- -------- -------- --------
  1962. @ 7 -76.19403907 -2.0D-06 0.00026 0.00021 0.00017 0.00036 109.4
  1963. ok ok ok ok
  1964.  
  1965.  
  1966. ----------------------
  1967. Optimization converged
  1968. ----------------------
  1969.  
  1970.  
  1971. Step Energy Delta E Gmax Grms Xrms Xmax Walltime
  1972. ---- ---------------- -------- -------- -------- -------- -------- --------
  1973. @ 7 -76.19403907 -2.0D-06 0.00026 0.00021 0.00017 0.00036 109.4
  1974. ok ok ok ok
  1975.  
  1976.  
  1977.  
  1978. Geometry "geometry" -> "geometry"
  1979. ---------------------------------
  1980.  
  1981. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  1982.  
  1983. No. Tag Charge X Y Z
  1984. ---- ---------------- ---------- -------------- -------------- --------------
  1985. 1 O 8.0000 0.00000000 0.00000000 -0.27780741
  1986. 2 H 1.0000 1.22189102 0.00000000 -0.27832094
  1987. 3 H 1.0000 -1.22189102 0.00000000 -0.27832094
  1988.  
  1989. Atomic Mass
  1990. -----------
  1991.  
  1992. O 15.994910
  1993. H 1.007825
  1994.  
  1995.  
  1996. Effective nuclear repulsion energy (a.u.) 7.1458286355
  1997.  
  1998. Nuclear Dipole moment (a.u.)
  1999. ----------------------------
  2000. X Y Z
  2001. ---------------- ---------------- ----------------
  2002. 0.0000000000 0.0000000000 -5.2517397529
  2003.  
  2004. Symmetry information
  2005. --------------------
  2006.  
  2007. Group name C2v
  2008. Group number 16
  2009. Group order 4
  2010. No. of unique centers 2
  2011.  
  2012. Symmetry unique atoms
  2013.  
  2014. 1 2
  2015.  
  2016.  
  2017. Final and change from initial internal coordinates
  2018. --------------------------------------------------
  2019.  
  2020.  
  2021.  
  2022. Z-matrix (autoz)
  2023. --------
  2024.  
  2025. Units are Angstrom for bonds and degrees for angles
  2026.  
  2027. Type Name I J K L M Value Change
  2028. ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
  2029. 1 Stretch 1 2 1.22189 0.25657
  2030. 2 Stretch 1 3 1.22189 0.25657
  2031. 3 Bend 2 1 3 179.95184 76.21169
  2032.  
  2033.  
  2034.  
  2035. NWChem Input Module
  2036. -------------------
  2037.  
  2038.  
  2039.  
  2040. NWChem DFT Module
  2041. -----------------
  2042.  
  2043.  
  2044. tddft test
  2045.  
  2046.  
  2047.  
  2048. Caching 1-el integrals
  2049. Time after variat. SCF: 109.4
  2050. Time prior to 1st pass: 109.4
  2051.  
  2052. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  2053.  
  2054. Symmetry fudging
  2055.  
  2056. !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
  2057.  
  2058. Symmetry fudging
  2059.  
  2060.  
  2061. Total DFT energy = -76.253392820440
  2062. One electron energy = -119.741066874473
  2063. Coulomb energy = 45.511852526553
  2064. Exchange-Corr. energy = -9.170007108013
  2065. Nuclear repulsion energy = 7.145828635494
  2066.  
  2067. Numeric. integr. density = 9.999999983873
  2068.  
  2069. Total iterative time = 0.3s
  2070.  
  2071.  
  2072.  
  2073. Occupations of the irreducible representations
  2074. ----------------------------------------------
  2075.  
  2076. irrep alpha beta
  2077. -------- -------- --------
  2078. a1 3.0 3.0
  2079. a2 0.0 0.0
  2080. b1 1.0 1.0
  2081. b2 1.0 1.0
  2082.  
  2083. NWChem TDDFT Module
  2084. -------------------
  2085.  
  2086.  
  2087. tddft test
  2088.  
  2089.  
  2090.  
  2091. 20 smallest eigenvalue differences (eV)
  2092. --------------------------------------------------------
  2093. No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
  2094. --------------------------------------------------------
  2095. 1 1 5 6 b2 -0.226 -0.081 3.929
  2096. 2 1 4 6 a1 -0.226 -0.081 3.929
  2097. 3 1 5 7 a2 -0.226 0.098 8.813
  2098. 4 1 4 7 b1 -0.226 0.098 8.813
  2099. 5 1 3 6 b1 -0.462 -0.081 10.355
  2100. 6 1 3 7 a1 -0.462 0.098 15.239
  2101. 7 1 2 6 a1 -0.857 -0.081 21.119
  2102. 8 1 5 8 b2 -0.226 0.618 22.950
  2103. 9 1 4 8 a1 -0.226 0.618 22.950
  2104. 10 1 2 7 b1 -0.857 0.098 26.003
  2105. 11 1 5 9 a2 -0.226 0.756 26.714
  2106. 12 1 4 9 b1 -0.226 0.756 26.714
  2107. 13 1 3 8 b1 -0.462 0.618 29.375
  2108. 14 1 5 10 a1 -0.226 0.935 31.571
  2109. 15 1 5 11 b2 -0.226 0.935 31.571
  2110. 16 1 4 10 b2 -0.226 0.935 31.571
  2111. 17 1 4 11 a1 -0.226 0.935 31.571
  2112. 18 1 3 9 a1 -0.462 0.756 33.139
  2113. 19 1 5 12 b2 -0.226 1.029 34.152
  2114. 20 1 4 12 a1 -0.226 1.029 34.152
  2115. --------------------------------------------------------
  2116. Target root = 1
  2117. Target symmetry = none
  2118. Ground state energy = -76.253392820440
  2119. Excitation energy = 0.059355363428
  2120. Excited state energy = -76.194037457011
  2121.  
  2122. fn_civecs: ./water.civecs_triplet
  2123.  
  2124. CI vectors are stored in ./water.civecs_triplet
  2125.  
  2126.  
  2127. NWChem Input Module
  2128. -------------------
  2129.  
  2130.  
  2131.  
  2132.  
  2133. CITATION
  2134. --------
  2135. Please cite the following reference when publishing
  2136. results obtained with NWChem:
  2137.  
  2138. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
  2139. T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
  2140. E. Apra, T.L. Windus, W.A. de Jong
  2141. "NWChem: a comprehensive and scalable open-source
  2142. solution for large scale molecular simulations"
  2143. Comput. Phys. Commun. 181, 1477 (2010)
  2144. doi:10.1016/j.cpc.2010.04.018
  2145.  
  2146. AUTHORS
  2147. -------
  2148. E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
  2149. T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
  2150. J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
  2151. S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
  2152. F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
  2153. A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
  2154. P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis,
  2155. D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
  2156. B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu,
  2157. T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
  2158. G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
  2159. K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
  2160. T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
  2161. E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
  2162. R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
  2163. T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
  2164. M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
  2165.  
  2166. Total times cpu: 114.2s wall: 114.2s
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