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  1. argument 1 = dcc-singlet.nw
  2.  
  3.  
  4.  
  5. ============================== echo of input deck ==============================
  6. start dccsinglet
  7.  
  8. echo
  9.  
  10. print high
  11.  
  12. memory stack 3000 mb heap 200 mb global 3600 mb
  13.  
  14. charge 0
  15.  
  16. geometry units angstroms
  17. C -0.13183 0.72345 -0.07866
  18. Cl -1.15973 -0.55669 -0.69209
  19. Cl 1.24554 0.01838 0.74329
  20. symmetry c1
  21. end
  22.  
  23. basis spherical
  24. * library aug-cc-pvtz
  25. end
  26.  
  27. scf
  28. singlet
  29. uhf
  30. end
  31.  
  32. tce
  33. io sf
  34. ccsd
  35. end
  36.  
  37. task tce energy
  38. ================================================================================
  39.  
  40.  
  41.  
  42.  
  43.  
  44.  
  45. Northwest Computational Chemistry Package (NWChem) 6.3
  46. ------------------------------------------------------
  47.  
  48.  
  49. Environmental Molecular Sciences Laboratory
  50. Pacific Northwest National Laboratory
  51. Richland, WA 99352
  52.  
  53. Copyright (c) 1994-2013
  54. Pacific Northwest National Laboratory
  55. Battelle Memorial Institute
  56.  
  57. NWChem is an open-source computational chemistry package
  58. distributed under the terms of the
  59. Educational Community License (ECL) 2.0
  60. A copy of the license is included with this distribution
  61. in the LICENSE.TXT file
  62.  
  63. ACKNOWLEDGMENT
  64. --------------
  65.  
  66. This software and its documentation were developed at the
  67. EMSL at Pacific Northwest National Laboratory, a multiprogram
  68. national laboratory, operated for the U.S. Department of Energy
  69. by Battelle under Contract Number DE-AC05-76RL01830. Support
  70. for this work was provided by the Department of Energy Office
  71. of Biological and Environmental Research, Office of Basic
  72. Energy Sciences, and the Office of Advanced Scientific Computing.
  73.  
  74.  
  75. Job information
  76. ---------------
  77.  
  78. hostname = mbe-laptop
  79. program = nwchem
  80. date = Wed Jul 23 03:03:30 2014
  81.  
  82. compiled = Thu_Jul_10_17:38:10_2014
  83. source = /opt/science/nwchem/Nwchem-dev.revision25716-src.2014-06-09
  84. nwchem branch = Development
  85. nwchem revision = 25716
  86. ga revision = 10496
  87. input = dcc-singlet.nw
  88. prefix = dccsinglet.
  89. data base = ./dccsinglet.db
  90. status = startup
  91. nproc = 1
  92. time left = -1s
  93.  
  94.  
  95.  
  96. Memory information
  97. ------------------
  98.  
  99. heap = 26214396 doubles = 200.0 Mbytes
  100. stack = 393216001 doubles = 3000.0 Mbytes
  101. global = 471859200 doubles = 3600.0 Mbytes (distinct from heap & stack)
  102. total = 891289597 doubles = 6800.0 Mbytes
  103. verify = yes
  104. hardfail = no
  105.  
  106.  
  107. Directory information
  108. ---------------------
  109.  
  110. 0 permanent = .
  111. 0 scratch = .
  112.  
  113.  
  114.  
  115.  
  116. NWChem Input Module
  117. -------------------
  118.  
  119.  
  120.  
  121. Scaling coordinates for geometry "geometry" by 1.889725989
  122. (inverse scale = 0.529177249)
  123.  
  124. Turning off AUTOSYM since
  125. SYMMETRY directive was detected!
  126.  
  127. MOLECULAR POINT GROUP NUMBER = 1 SCHOENFLIES SYMBOL = C1
  128.  
  129. --------------- GROUP GENERATORS ---------------
  130.  
  131. 1 GENERATORS USED TO FORM THE GROUP
  132.  
  133. PT fold Rotoinversion Operator
  134. 1.000000 0.000000 0.000000 0.000000
  135. 0.000000 1.000000 0.000000 0.000000
  136. 0.000000 0.000000 1.000000 0.000000
  137.  
  138.  
  139. ---------- FULL LISTING OF GROUP ----------
  140.  
  141. MATRIX REPRESENTATIONS OF THE GROUP OPERATORS
  142.  
  143. EXCLUDING THE IDENTITY OPERATOR THERE ARE 1 OPERATORS IN THIS GROUP
  144.  
  145. pt fold Rotoinversion Operator
  146. 1.000000 0.000000 0.000000 0.000000
  147. 0.000000 1.000000 0.000000 0.000000
  148. 0.000000 0.000000 1.000000 0.000000
  149.  
  150.  
  151. <<< SYMMETRY OPERATION/ATOM MAPPING BUILT >>>
  152. Symmetry information
  153. --------------------
  154.  
  155. Group name C1
  156. Group number 1
  157. Group order 1
  158. No. of unique centers 3
  159.  
  160.  
  161.  
  162. Character table for group C1
  163.  
  164. 1e
  165. a 1.000
  166.  
  167. Symmetry unique atoms
  168.  
  169. 1 2 3
  170.  
  171. Mapping of centers
  172.  
  173.  
  174. Group operations
  175.  
  176.  
  177.  
  178. ------
  179. auto-z
  180. ------
  181. Imposing constraints: iter = 1 dqmax = 0.0D+00
  182.  
  183.  
  184. Geometry "geometry" -> ""
  185. -------------------------
  186.  
  187. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  188.  
  189. No. Tag Charge X Y Z
  190. ---- ---------------- ---------- -------------- -------------- --------------
  191. 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
  192. 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
  193. 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
  194.  
  195. Atomic Mass
  196. -----------
  197.  
  198. C 12.000000
  199. Cl 34.968850
  200.  
  201.  
  202. Effective nuclear repulsion energy (a.u.) 115.0874430866
  203.  
  204. Nuclear Dipole moment (a.u.)
  205. ----------------------------
  206. X Y Z
  207. ---------------- ---------------- ----------------
  208. 0.0000000000 -0.0000000000 0.0000000000
  209.  
  210.  
  211.  
  212. Z-matrix (autoz)
  213. --------
  214.  
  215. Units are Angstrom for bonds and degrees for angles
  216.  
  217. Type Name I J K L M Value
  218. ----------- -------- ----- ----- ----- ----- ----- ----------
  219. 1 Stretch 1 2 1.75261
  220. 2 Stretch 1 3 1.75211
  221. 3 Bend 2 1 3 109.34925
  222.  
  223.  
  224. XYZ format geometry
  225. -------------------
  226. 3
  227. geometry
  228. C -0.14852475 0.84371425 -0.08862100
  229. Cl -1.17642475 -0.43642575 -0.70205100
  230. Cl 1.22884525 0.13864425 0.73332900
  231.  
  232. ==============================================================================
  233. internuclear distances
  234. ------------------------------------------------------------------------------
  235. center one | center two | atomic units | angstroms
  236. ------------------------------------------------------------------------------
  237. 2 Cl | 1 C | 3.31195 | 1.75261
  238. 3 Cl | 1 C | 3.31100 | 1.75211
  239. ------------------------------------------------------------------------------
  240. number of included internuclear distances: 2
  241. ==============================================================================
  242.  
  243.  
  244.  
  245. ==============================================================================
  246. internuclear angles
  247. ------------------------------------------------------------------------------
  248. center 1 | center 2 | center 3 | degrees
  249. ------------------------------------------------------------------------------
  250. 2 Cl | 1 C | 3 Cl | 109.35
  251. ------------------------------------------------------------------------------
  252. number of included internuclear angles: 1
  253. ==============================================================================
  254.  
  255.  
  256.  
  257. library name resolved from: environment
  258. library file name is: </opt/science/nwchem/current/src/basis/libraries/>
  259.  
  260.  
  261.  
  262. Summary of "ao basis" -> "" (spherical)
  263. ------------------------------------------------------------------------------
  264. Tag Description Shells Functions and Types
  265. ---------------- ------------------------------ ------ ---------------------
  266. * aug-cc-pvtz on all atoms
  267.  
  268.  
  269. Basis "ao basis" -> "ao basis" (spherical)
  270. -----
  271. C (Carbon)
  272. ----------
  273. Exponent Coefficients
  274. -------------- ---------------------------------------------------------
  275. 1 S 8.23600000E+03 0.000531
  276. 1 S 1.23500000E+03 0.004108
  277. 1 S 2.80800000E+02 0.021087
  278. 1 S 7.92700000E+01 0.081853
  279. 1 S 2.55900000E+01 0.234817
  280. 1 S 8.99700000E+00 0.434401
  281. 1 S 3.31900000E+00 0.346129
  282. 1 S 3.64300000E-01 -0.008983
  283.  
  284. 2 S 8.23600000E+03 -0.000113
  285. 2 S 1.23500000E+03 -0.000878
  286. 2 S 2.80800000E+02 -0.004540
  287. 2 S 7.92700000E+01 -0.018133
  288. 2 S 2.55900000E+01 -0.055760
  289. 2 S 8.99700000E+00 -0.126895
  290. 2 S 3.31900000E+00 -0.170352
  291. 2 S 3.64300000E-01 0.598684
  292.  
  293. 3 S 9.05900000E-01 1.000000
  294.  
  295. 4 S 1.28500000E-01 1.000000
  296.  
  297. 5 S 4.40200000E-02 1.000000
  298.  
  299. 6 P 1.87100000E+01 0.014031
  300. 6 P 4.13300000E+00 0.086866
  301. 6 P 1.20000000E+00 0.290216
  302.  
  303. 7 P 3.82700000E-01 1.000000
  304.  
  305. 8 P 1.20900000E-01 1.000000
  306.  
  307. 9 P 3.56900000E-02 1.000000
  308.  
  309. 10 D 1.09700000E+00 1.000000
  310.  
  311. 11 D 3.18000000E-01 1.000000
  312.  
  313. 12 D 1.00000000E-01 1.000000
  314.  
  315. 13 F 7.61000000E-01 1.000000
  316.  
  317. 14 F 2.68000000E-01 1.000000
  318.  
  319. Cl (Chlorine)
  320. -------------
  321. Exponent Coefficients
  322. -------------- ---------------------------------------------------------
  323. 1 S 4.56100000E+05 0.000049
  324. 1 S 6.83300000E+04 0.000383
  325. 1 S 1.55500000E+04 0.002009
  326. 1 S 4.40500000E+03 0.008386
  327. 1 S 1.43900000E+03 0.029470
  328. 1 S 5.20400000E+02 0.087833
  329. 1 S 2.03100000E+02 0.211473
  330. 1 S 8.39600000E+01 0.365364
  331. 1 S 3.62000000E+01 0.340884
  332. 1 S 1.58300000E+01 0.102133
  333. 1 S 6.33400000E+00 0.003117
  334. 1 S 2.69400000E+00 0.001058
  335. 1 S 4.31300000E-01 0.000156
  336.  
  337. 2 S 4.56100000E+05 -0.000014
  338. 2 S 6.83300000E+04 -0.000107
  339. 2 S 1.55500000E+04 -0.000565
  340. 2 S 4.40500000E+03 -0.002361
  341. 2 S 1.43900000E+03 -0.008459
  342. 2 S 5.20400000E+02 -0.025964
  343. 2 S 2.03100000E+02 -0.068636
  344. 2 S 8.39600000E+01 -0.141874
  345. 2 S 3.62000000E+01 -0.199319
  346. 2 S 1.58300000E+01 -0.019566
  347. 2 S 6.33400000E+00 0.499741
  348. 2 S 2.69400000E+00 0.563736
  349. 2 S 4.31300000E-01 -0.008351
  350.  
  351. 3 S 4.56100000E+05 0.000004
  352. 3 S 6.83300000E+04 0.000032
  353. 3 S 1.55500000E+04 0.000171
  354. 3 S 4.40500000E+03 0.000714
  355. 3 S 1.43900000E+03 0.002567
  356. 3 S 5.20400000E+02 0.007886
  357. 3 S 2.03100000E+02 0.021087
  358. 3 S 8.39600000E+01 0.044226
  359. 3 S 3.62000000E+01 0.065167
  360. 3 S 1.58300000E+01 0.006030
  361. 3 S 6.33400000E+00 -0.206495
  362. 3 S 2.69400000E+00 -0.405871
  363. 3 S 4.31300000E-01 0.725661
  364.  
  365. 4 S 9.76800000E-01 1.000000
  366.  
  367. 5 S 1.62500000E-01 1.000000
  368.  
  369. 6 S 5.91000000E-02 1.000000
  370.  
  371. 7 P 6.63300000E+02 0.002404
  372. 7 P 1.56800000E+02 0.019215
  373. 7 P 4.99800000E+01 0.088510
  374. 7 P 1.84200000E+01 0.256020
  375. 7 P 7.24000000E+00 0.436927
  376. 7 P 2.92200000E+00 0.350334
  377. 7 P 3.81800000E-01 -0.004584
  378.  
  379. 8 P 6.63300000E+02 -0.000652
  380. 8 P 1.56800000E+02 -0.005194
  381. 8 P 4.99800000E+01 -0.024694
  382. 8 P 1.84200000E+01 -0.072817
  383. 8 P 7.24000000E+00 -0.134030
  384. 8 P 2.92200000E+00 -0.094774
  385. 8 P 3.81800000E-01 0.564667
  386.  
  387. 9 P 1.02200000E+00 1.000000
  388.  
  389. 10 P 1.30100000E-01 1.000000
  390.  
  391. 11 P 4.19000000E-02 1.000000
  392.  
  393. 12 D 1.04600000E+00 1.000000
  394.  
  395. 13 D 3.44000000E-01 1.000000
  396.  
  397. 14 D 1.35000000E-01 1.000000
  398.  
  399. 15 F 7.06000000E-01 1.000000
  400.  
  401. 16 F 3.12000000E-01 1.000000
  402.  
  403.  
  404.  
  405. Summary of "ao basis" -> "ao basis" (spherical)
  406. ------------------------------------------------------------------------------
  407. Tag Description Shells Functions and Types
  408. ---------------- ------------------------------ ------ ---------------------
  409. C aug-cc-pvtz 14 46 5s4p3d2f
  410. Cl aug-cc-pvtz 16 50 6s5p3d2f
  411.  
  412.  
  413.  
  414. Setting fock-build task_bf : -1
  415. maxquartet: 10000
  416. maxeri : 129600
  417. maxscr : 0
  418. intacc : 0.0D+00
  419. denscreen : T
  420. dentol : 1.0D-06
  421.  
  422. NWChem SCF Module
  423. -----------------
  424.  
  425.  
  426.  
  427. ao basis = "ao basis"
  428. functions = 146
  429. atoms = 3
  430. alpha electrons = 20
  431. beta electrons = 20
  432. charge = 0.00
  433. wavefunction = UHF
  434. input vectors = atomic
  435. output vectors = ./dccsinglet.movecs
  436. use symmetry = F
  437. symmetry adapt = F
  438.  
  439.  
  440. Summary of "ao basis" -> "ao basis" (spherical)
  441. ------------------------------------------------------------------------------
  442. Tag Description Shells Functions and Types
  443. ---------------- ------------------------------ ------ ---------------------
  444. C aug-cc-pvtz 14 46 5s4p3d2f
  445. Cl aug-cc-pvtz 16 50 6s5p3d2f
  446.  
  447.  
  448.  
  449.  
  450. Geometry "geometry" -> "geometry"
  451. ---------------------------------
  452.  
  453. Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
  454.  
  455. No. Tag Charge X Y Z
  456. ---- ---------------- ---------- -------------- -------------- --------------
  457. 1 C 6.0000 -0.14852475 0.84371425 -0.08862100
  458. 2 Cl 17.0000 -1.17642475 -0.43642575 -0.70205100
  459. 3 Cl 17.0000 1.22884525 0.13864425 0.73332900
  460.  
  461. Atomic Mass
  462. -----------
  463.  
  464. C 12.000000
  465. Cl 34.968850
  466.  
  467.  
  468. Effective nuclear repulsion energy (a.u.) 115.0874430866
  469.  
  470. Nuclear Dipole moment (a.u.)
  471. ----------------------------
  472. X Y Z
  473. ---------------- ---------------- ----------------
  474. 0.0000000000 -0.0000000000 0.0000000000
  475.  
  476.  
  477.  
  478. Z-matrix (autoz)
  479. --------
  480.  
  481. Units are Angstrom for bonds and degrees for angles
  482.  
  483. Type Name I J K L M Value
  484. ----------- -------- ----- ----- ----- ----- ----- ----------
  485. 1 Stretch 1 2 1.75261
  486. 2 Stretch 1 3 1.75211
  487. 3 Bend 2 1 3 109.34925
  488.  
  489.  
  490. Basis "ao basis" -> "ao basis" (spherical)
  491. -----
  492. C (Carbon)
  493. ----------
  494. Exponent Coefficients
  495. -------------- ---------------------------------------------------------
  496. 1 S 8.23600000E+03 0.000531
  497. 1 S 1.23500000E+03 0.004108
  498. 1 S 2.80800000E+02 0.021087
  499. 1 S 7.92700000E+01 0.081853
  500. 1 S 2.55900000E+01 0.234817
  501. 1 S 8.99700000E+00 0.434401
  502. 1 S 3.31900000E+00 0.346129
  503. 1 S 3.64300000E-01 -0.008983
  504.  
  505. 2 S 8.23600000E+03 -0.000113
  506. 2 S 1.23500000E+03 -0.000878
  507. 2 S 2.80800000E+02 -0.004540
  508. 2 S 7.92700000E+01 -0.018133
  509. 2 S 2.55900000E+01 -0.055760
  510. 2 S 8.99700000E+00 -0.126895
  511. 2 S 3.31900000E+00 -0.170352
  512. 2 S 3.64300000E-01 0.598684
  513.  
  514. 3 S 9.05900000E-01 1.000000
  515.  
  516. 4 S 1.28500000E-01 1.000000
  517.  
  518. 5 S 4.40200000E-02 1.000000
  519.  
  520. 6 P 1.87100000E+01 0.014031
  521. 6 P 4.13300000E+00 0.086866
  522. 6 P 1.20000000E+00 0.290216
  523.  
  524. 7 P 3.82700000E-01 1.000000
  525.  
  526. 8 P 1.20900000E-01 1.000000
  527.  
  528. 9 P 3.56900000E-02 1.000000
  529.  
  530. 10 D 1.09700000E+00 1.000000
  531.  
  532. 11 D 3.18000000E-01 1.000000
  533.  
  534. 12 D 1.00000000E-01 1.000000
  535.  
  536. 13 F 7.61000000E-01 1.000000
  537.  
  538. 14 F 2.68000000E-01 1.000000
  539.  
  540. Cl (Chlorine)
  541. -------------
  542. Exponent Coefficients
  543. -------------- ---------------------------------------------------------
  544. 1 S 4.56100000E+05 0.000049
  545. 1 S 6.83300000E+04 0.000383
  546. 1 S 1.55500000E+04 0.002009
  547. 1 S 4.40500000E+03 0.008386
  548. 1 S 1.43900000E+03 0.029470
  549. 1 S 5.20400000E+02 0.087833
  550. 1 S 2.03100000E+02 0.211473
  551. 1 S 8.39600000E+01 0.365364
  552. 1 S 3.62000000E+01 0.340884
  553. 1 S 1.58300000E+01 0.102133
  554. 1 S 6.33400000E+00 0.003117
  555. 1 S 2.69400000E+00 0.001058
  556. 1 S 4.31300000E-01 0.000156
  557.  
  558. 2 S 4.56100000E+05 -0.000014
  559. 2 S 6.83300000E+04 -0.000107
  560. 2 S 1.55500000E+04 -0.000565
  561. 2 S 4.40500000E+03 -0.002361
  562. 2 S 1.43900000E+03 -0.008459
  563. 2 S 5.20400000E+02 -0.025964
  564. 2 S 2.03100000E+02 -0.068636
  565. 2 S 8.39600000E+01 -0.141874
  566. 2 S 3.62000000E+01 -0.199319
  567. 2 S 1.58300000E+01 -0.019566
  568. 2 S 6.33400000E+00 0.499741
  569. 2 S 2.69400000E+00 0.563736
  570. 2 S 4.31300000E-01 -0.008351
  571.  
  572. 3 S 4.56100000E+05 0.000004
  573. 3 S 6.83300000E+04 0.000032
  574. 3 S 1.55500000E+04 0.000171
  575. 3 S 4.40500000E+03 0.000714
  576. 3 S 1.43900000E+03 0.002567
  577. 3 S 5.20400000E+02 0.007886
  578. 3 S 2.03100000E+02 0.021087
  579. 3 S 8.39600000E+01 0.044226
  580. 3 S 3.62000000E+01 0.065167
  581. 3 S 1.58300000E+01 0.006030
  582. 3 S 6.33400000E+00 -0.206495
  583. 3 S 2.69400000E+00 -0.405871
  584. 3 S 4.31300000E-01 0.725661
  585.  
  586. 4 S 9.76800000E-01 1.000000
  587.  
  588. 5 S 1.62500000E-01 1.000000
  589.  
  590. 6 S 5.91000000E-02 1.000000
  591.  
  592. 7 P 6.63300000E+02 0.002404
  593. 7 P 1.56800000E+02 0.019215
  594. 7 P 4.99800000E+01 0.088510
  595. 7 P 1.84200000E+01 0.256020
  596. 7 P 7.24000000E+00 0.436927
  597. 7 P 2.92200000E+00 0.350334
  598. 7 P 3.81800000E-01 -0.004584
  599.  
  600. 8 P 6.63300000E+02 -0.000652
  601. 8 P 1.56800000E+02 -0.005194
  602. 8 P 4.99800000E+01 -0.024694
  603. 8 P 1.84200000E+01 -0.072817
  604. 8 P 7.24000000E+00 -0.134030
  605. 8 P 2.92200000E+00 -0.094774
  606. 8 P 3.81800000E-01 0.564667
  607.  
  608. 9 P 1.02200000E+00 1.000000
  609.  
  610. 10 P 1.30100000E-01 1.000000
  611.  
  612. 11 P 4.19000000E-02 1.000000
  613.  
  614. 12 D 1.04600000E+00 1.000000
  615.  
  616. 13 D 3.44000000E-01 1.000000
  617.  
  618. 14 D 1.35000000E-01 1.000000
  619.  
  620. 15 F 7.06000000E-01 1.000000
  621.  
  622. 16 F 3.12000000E-01 1.000000
  623.  
  624.  
  625.  
  626. Basis function labels
  627. ---------------------
  628. No. Atm El Type
  629. --- --- -- ----
  630. 1 1 C s
  631. 2 1 C s
  632. 3 1 C s
  633. 4 1 C s
  634. 5 1 C s
  635. 6 1 C px
  636. 7 1 C py
  637. 8 1 C pz
  638. 9 1 C px
  639. 10 1 C py
  640. 11 1 C pz
  641. 12 1 C px
  642. 13 1 C py
  643. 14 1 C pz
  644. 15 1 C px
  645. 16 1 C py
  646. 17 1 C pz
  647. 18 1 C d -2
  648. 19 1 C d -1
  649. 20 1 C d 0
  650. 21 1 C d 1
  651. 22 1 C d 2
  652. 23 1 C d -2
  653. 24 1 C d -1
  654. 25 1 C d 0
  655. 26 1 C d 1
  656. 27 1 C d 2
  657. 28 1 C d -2
  658. 29 1 C d -1
  659. 30 1 C d 0
  660. 31 1 C d 1
  661. 32 1 C d 2
  662. 33 1 C f -3
  663. 34 1 C f -2
  664. 35 1 C f -1
  665. 36 1 C f 0
  666. 37 1 C f 1
  667. 38 1 C f 2
  668. 39 1 C f 3
  669. 40 1 C f -3
  670. 41 1 C f -2
  671. 42 1 C f -1
  672. 43 1 C f 0
  673. 44 1 C f 1
  674. 45 1 C f 2
  675. 46 1 C f 3
  676. 47 2 Cl s
  677. 48 2 Cl s
  678. 49 2 Cl s
  679. 50 2 Cl s
  680. 51 2 Cl s
  681. 52 2 Cl s
  682. 53 2 Cl px
  683. 54 2 Cl py
  684. 55 2 Cl pz
  685. 56 2 Cl px
  686. 57 2 Cl py
  687. 58 2 Cl pz
  688. 59 2 Cl px
  689. 60 2 Cl py
  690. 61 2 Cl pz
  691. 62 2 Cl px
  692. 63 2 Cl py
  693. 64 2 Cl pz
  694. 65 2 Cl px
  695. 66 2 Cl py
  696. 67 2 Cl pz
  697. 68 2 Cl d -2
  698. 69 2 Cl d -1
  699. 70 2 Cl d 0
  700. 71 2 Cl d 1
  701. 72 2 Cl d 2
  702. 73 2 Cl d -2
  703. 74 2 Cl d -1
  704. 75 2 Cl d 0
  705. 76 2 Cl d 1
  706. 77 2 Cl d 2
  707. 78 2 Cl d -2
  708. 79 2 Cl d -1
  709. 80 2 Cl d 0
  710. 81 2 Cl d 1
  711. 82 2 Cl d 2
  712. 83 2 Cl f -3
  713. 84 2 Cl f -2
  714. 85 2 Cl f -1
  715. 86 2 Cl f 0
  716. 87 2 Cl f 1
  717. 88 2 Cl f 2
  718. 89 2 Cl f 3
  719. 90 2 Cl f -3
  720. 91 2 Cl f -2
  721. 92 2 Cl f -1
  722. 93 2 Cl f 0
  723. 94 2 Cl f 1
  724. 95 2 Cl f 2
  725. 96 2 Cl f 3
  726. 97 3 Cl s
  727. 98 3 Cl s
  728. 99 3 Cl s
  729. 100 3 Cl s
  730. 101 3 Cl s
  731. 102 3 Cl s
  732. 103 3 Cl px
  733. 104 3 Cl py
  734. 105 3 Cl pz
  735. 106 3 Cl px
  736. 107 3 Cl py
  737. 108 3 Cl pz
  738. 109 3 Cl px
  739. 110 3 Cl py
  740. 111 3 Cl pz
  741. 112 3 Cl px
  742. 113 3 Cl py
  743. 114 3 Cl pz
  744. 115 3 Cl px
  745. 116 3 Cl py
  746. 117 3 Cl pz
  747. 118 3 Cl d -2
  748. 119 3 Cl d -1
  749. 120 3 Cl d 0
  750. 121 3 Cl d 1
  751. 122 3 Cl d 2
  752. 123 3 Cl d -2
  753. 124 3 Cl d -1
  754. 125 3 Cl d 0
  755. 126 3 Cl d 1
  756. 127 3 Cl d 2
  757. 128 3 Cl d -2
  758. 129 3 Cl d -1
  759. 130 3 Cl d 0
  760. 131 3 Cl d 1
  761. 132 3 Cl d 2
  762. 133 3 Cl f -3
  763. 134 3 Cl f -2
  764. 135 3 Cl f -1
  765. 136 3 Cl f 0
  766. 137 3 Cl f 1
  767. 138 3 Cl f 2
  768. 139 3 Cl f 3
  769. 140 3 Cl f -3
  770. 141 3 Cl f -2
  771. 142 3 Cl f -1
  772. 143 3 Cl f 0
  773. 144 3 Cl f 1
  774. 145 3 Cl f 2
  775. 146 3 Cl f 3
  776.  
  777. Schwarz integral screening summary
  778. ----------------------------------
  779.  
  780. No. of atom pairs = 6
  781. No. of shell pairs = 1081
  782.  
  783. Atomic screening
  784.  
  785. value no. value no. value no. value no.
  786. -------- ------ -------- ------ -------- ------ -------- ------
  787. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  788. 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
  789. 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
  790. 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
  791.  
  792.  
  793. Shell screening
  794.  
  795. value no. value no. value no. value no.
  796. -------- ------ -------- ------ -------- ------ -------- ------
  797. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  798. 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
  799. 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
  800. 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
  801.  
  802.  
  803.  
  804. Forming initial guess at 0.2s
  805.  
  806.  
  807. Superposition of Atomic Density Guess
  808. -------------------------------------
  809.  
  810. Sum of atomic energies: -956.64388342
  811.  
  812. Non-variational initial energy
  813. ------------------------------
  814.  
  815. Total energy = -957.064241
  816. 1-e energy = -1549.909212
  817. 2-e energy = 477.757528
  818. HOMO = -0.255865
  819. LUMO = -0.062333
  820.  
  821.  
  822. Setting fock-build task_bf : -1
  823. maxquartet: 10000
  824. maxeri : 129600
  825. maxscr : 0
  826. intacc : 0.0D+00
  827. denscreen : T
  828. dentol : 1.0D-06
  829.  
  830.  
  831. Wrote molecular orbitals to ./dccsinglet.movecs
  832.  
  833.  
  834. Starting SCF solution at 6.2s
  835.  
  836.  
  837.  
  838. ----------------------------------------------
  839. Quadratically convergent UHF
  840.  
  841. Convergence threshold : 1.000E-04
  842. Maximum no. of iterations : 30
  843. Integral*density screening: 1.000E-07
  844. ----------------------------------------------
  845.  
  846. 0: nuse= 1( 1.0) avail=100000000Mb (out of100000000Mb) on .
  847.  
  848. Integral file = ./dccsinglet.aoints.0
  849. Record size in doubles = 65536 No. of integs per rec = 43688
  850. Max. records in memory = 1783 Max. records in file = ********
  851. No. of bits per label = 8 No. of bits per value = 64
  852.  
  853.  
  854. #quartets = 5.767D+05 #integrals = 5.688D+07 #direct = 0.0% #cached =100.0%
  855.  
  856.  
  857. iter energy gnorm gmax time
  858. ----- ------------------- --------- --------- --------
  859. 1 -956.7274369131 6.71D-01 1.14D-01 22.7
  860.  
  861. ----- linear solve (tol: 1.0E-02 prod-acc: 9.5E-10) -----
  862.  
  863. iter nbas rnorm rnorm-scal ratio time
  864. ---- ---- ----------- ----------- --------- -------
  865. uhf.F: in g_x = 1 0.67102284
  866. uhf.F: out g_x = 1 0.37990640
  867. uhf_hessv.F: g_x = 1 0.37990639650477176
  868. uhf_hessv.F: g_ax = 1 0.67102283848957067
  869. 1 1 4.6042E-14 6.8614E-14 0.0000 22.7
  870.  
  871. ----- Line search ------
  872.  
  873. step energy lsg num-lsg num-lsh lsrat time
  874. ------- ---------------- --------- --------- --------- ------- --------
  875. 0.0000 -956.72743691 -2.26D-01 0.00D+00 0.00D+00 0.0D+00 22.7
  876. 1.0000 -956.76102871 1.67D-01 1.63D-01 3.93D-01 7.4D-01 23.8
  877. 0.5746 -956.79514360 -6.03D-03 -6.46D-03 4.07D-01 2.7D-02 24.8
  878.  
  879. iter energy gnorm gmax time
  880. ----- ------------------- --------- --------- --------
  881. 2 -956.7951435958 1.68D-01 3.14D-02 24.8
  882.  
  883. ----- linear solve (tol: 1.0E-01 prod-acc: 2.4E-09) -----
  884.  
  885. iter nbas rnorm rnorm-scal ratio time
  886. ---- ---- ----------- ----------- --------- -------
  887. uhf.F: in g_x = 1 0.16839561
  888. uhf.F: out g_x = 1 0.08466862
  889. uhf_hessv.F: g_x = 1 8.4668615952445236E-002
  890. uhf_hessv.F: g_ax = 1 0.13796720744811269
  891. 1 1 7.2557E-02 4.3087E-01 0.0000 25.9
  892. uhf.F: in g_x = 1 0.07255680
  893. uhf.F: out g_x = 1 0.04763511
  894. uhf_hessv.F: g_x = 1 3.1743544680581097E-002
  895. uhf_hessv.F: g_ax = 1 0.11101513304774224
  896. 2 2 3.2924E-02 1.9552E-01 0.4538 26.9
  897. uhf.F: in g_x = 1 0.03292402
  898. uhf.F: out g_x = 1 0.02108905
  899. uhf_hessv.F: g_x = 1 1.2816356313763161E-002
  900. uhf_hessv.F: g_ax = 1 3.6847439678382429E-002
  901. 3 3 1.1431E-02 6.7881E-02 0.3472 27.9
  902.  
  903. ----- Line search ------
  904.  
  905. step energy lsg num-lsg num-lsh lsrat time
  906. ------- ---------------- --------- --------- --------- ------- --------
  907. 0.0000 -956.79514360 -2.26D-02 0.00D+00 0.00D+00 0.0D+00 27.9
  908. 1.0000 -956.80645287 2.75D-04 1.19D-04 2.29D-02 1.2D-02 29.0
  909.  
  910. iter energy gnorm gmax time
  911. ----- ------------------- --------- --------- --------
  912. 3 -956.8064528722 1.25D-02 2.01D-03 29.0
  913.  
  914. ----- linear solve (tol: 1.2E-02 prod-acc: 2.2E-11) -----
  915.  
  916. iter nbas rnorm rnorm-scal ratio time
  917. ---- ---- ----------- ----------- --------- -------
  918. uhf.F: in g_x = 1 0.01248862
  919. uhf.F: out g_x = 1 0.00487512
  920. uhf_hessv.F: g_x = 1 4.8751180663402591E-003
  921. uhf_hessv.F: g_ax = 1 1.0597490251154602E-002
  922. 1 1 3.7999E-03 3.0427E-01 0.0000 30.0
  923. uhf.F: in g_x = 1 0.00379995
  924. uhf.F: out g_x = 1 0.00185129
  925. uhf_hessv.F: g_x = 1 1.3422761559049147E-003
  926. uhf_hessv.F: g_ax = 1 5.0504597029624714E-003
  927. 2 2 1.2303E-03 9.8515E-02 0.3238 31.1
  928. uhf.F: in g_x = 1 0.00123032
  929. uhf.F: out g_x = 1 0.00069137
  930. uhf_hessv.F: g_x = 1 5.2658754746850328E-004
  931. uhf_hessv.F: g_ax = 1 1.4622510943102583E-003
  932. 3 3 5.2501E-04 4.2039E-02 0.4267 32.1
  933. uhf.F: in g_x = 1 0.00052501
  934. uhf.F: out g_x = 1 0.00034288
  935. uhf_hessv.F: g_x = 1 2.0630589353664506E-004
  936. uhf_hessv.F: g_ax = 1 9.0343746825575805E-004
  937. 4 4 1.9057E-04 1.5260E-02 0.3630 33.1
  938. uhf.F: in g_x = 1 0.00019057
  939. uhf.F: out g_x = 1 0.00010856
  940. uhf_hessv.F: g_x = 1 7.2171663715223959E-005
  941. uhf_hessv.F: g_ax = 1 2.2301317639091071E-004
  942. 5 5 6.3238E-05 5.0636E-03 0.3318 34.1
  943.  
  944. ----- Line search ------
  945.  
  946. step energy lsg num-lsg num-lsh lsrat time
  947. ------- ---------------- --------- --------- --------- ------- --------
  948. 0.0000 -956.80645287 -7.83D-05 0.00D+00 0.00D+00 0.0D+00 34.1
  949. 1.0000 -956.80649204 -7.95D-08 -7.48D-08 7.82D-05 1.0D-03 35.1
  950.  
  951. iter energy gnorm gmax time
  952. ----- ------------------- --------- --------- --------
  953. 4 -956.8064920446 6.80D-05 1.13D-05 35.1
  954.  
  955. Wrote molecular orbitals to ./dccsinglet.movecs
  956.  
  957.  
  958.  
  959. Final UHF results
  960. ------------------
  961.  
  962. Total SCF energy = -956.806492044587
  963. One electron energy = -1549.551335701062
  964. Two electron energy = 477.657400569890
  965. Nuclear repulsion energy = 115.087443086586
  966.  
  967. Sz = 0.0000
  968. Sz(Sz+1) = 0.0000
  969. S^2 = -0.0000
  970.  
  971. Time for solution = 28.9s
  972.  
  973.  
  974.  
  975. Integral screening statistics
  976. -----------------------------
  977.  
  978. Direct Fock builds = 2
  979. Atom quartets computed = 0 ( 0.00%)
  980. Shell quartets rejected = 0 ( 0.00%)
  981. Shell quartets computed = 0 ( 0.00%)
  982.  
  983. Final alpha eigenvalues
  984. -----------------------
  985.  
  986. 1
  987. 1 -104.8856
  988. 2 -104.8855
  989. 3 -11.4258
  990. 4 -10.6096
  991. 5 -10.6095
  992. 6 -8.0760
  993. 7 -8.0759
  994. 8 -8.0746
  995. 9 -8.0745
  996. 10 -8.0740
  997. 11 -8.0739
  998. 12 -1.2150
  999. 13 -1.1251
  1000. 14 -0.8090
  1001. 15 -0.6108
  1002. 16 -0.5775
  1003. 17 -0.5496
  1004. 18 -0.4866
  1005. 19 -0.4715
  1006. 20 -0.4082
  1007. 21 0.0203
  1008. 22 0.0591
  1009. 23 0.0656
  1010. 24 0.0899
  1011. 25 0.0987
  1012. 26 0.1091
  1013. 27 0.1195
  1014. 28 0.1302
  1015. 29 0.1306
  1016. 30 0.1398
  1017. 31 0.1587
  1018. 32 0.1920
  1019. 33 0.2093
  1020. 34 0.2409
  1021. 35 0.2584
  1022. 36 0.2907
  1023. 37 0.3132
  1024. 38 0.3284
  1025. 39 0.3547
  1026. 40 0.3895
  1027. 41 0.4005
  1028. 42 0.4055
  1029. 43 0.4170
  1030. 44 0.4456
  1031. 45 0.4529
  1032. 46 0.4662
  1033. 47 0.4813
  1034. 48 0.4817
  1035. 49 0.5186
  1036. 50 0.5471
  1037. 51 0.5592
  1038. 52 0.5959
  1039. 53 0.6887
  1040. 54 0.6975
  1041. 55 0.7176
  1042. 56 0.7193
  1043. 57 0.7496
  1044. 58 0.7791
  1045. 59 0.8221
  1046. 60 0.8315
  1047. 61 0.8546
  1048. 62 0.8628
  1049. 63 0.8807
  1050. 64 0.8857
  1051. 65 0.9158
  1052. 66 0.9165
  1053. 67 0.9261
  1054. 68 0.9477
  1055. 69 1.0254
  1056. 70 1.0461
  1057. 71 1.0784
  1058. 72 1.1198
  1059. 73 1.1239
  1060. 74 1.1319
  1061. 75 1.1485
  1062. 76 1.1630
  1063. 77 1.2137
  1064. 78 1.2227
  1065. 79 1.2251
  1066. 80 1.2408
  1067. 81 1.3116
  1068. 82 1.4338
  1069. 83 1.4352
  1070. 84 1.4749
  1071. 85 1.5054
  1072. 86 1.5097
  1073. 87 1.5123
  1074. 88 1.6142
  1075. 89 1.6202
  1076. 90 1.6385
  1077. 91 1.6621
  1078. 92 1.7189
  1079. 93 1.7340
  1080. 94 1.8232
  1081. 95 1.8399
  1082. 96 1.8887
  1083. 97 1.8978
  1084. 98 1.9764
  1085. 99 2.3987
  1086. 100 2.5161
  1087. 101 2.5320
  1088. 102 2.5346
  1089. 103 2.5357
  1090. 104 2.5361
  1091. 105 2.5794
  1092. 106 2.5895
  1093. 107 2.5957
  1094. 108 2.6061
  1095. 109 2.6894
  1096. 110 2.6960
  1097. 111 2.7519
  1098. 112 2.8378
  1099. 113 2.8456
  1100. 114 2.9149
  1101. 115 2.9581
  1102. 116 2.9689
  1103. 117 2.9762
  1104. 118 2.9825
  1105. 119 3.0143
  1106. 120 3.0310
  1107. 121 3.0347
  1108. 122 3.0688
  1109. 123 3.0860
  1110. 124 3.0883
  1111. 125 3.1037
  1112. 126 3.1221
  1113. 127 3.1784
  1114. 128 3.2763
  1115. 129 3.3506
  1116. 130 3.5749
  1117. 131 3.5919
  1118. 132 3.5997
  1119. 133 3.6086
  1120. 134 3.6236
  1121. 135 3.7130
  1122. 136 3.7270
  1123. 137 3.8319
  1124. 138 3.8600
  1125. 139 3.9528
  1126. 140 4.0657
  1127. 141 4.0816
  1128. 142 4.3466
  1129. 143 4.6729
  1130. 144 6.6122
  1131. 145 7.0733
  1132. 146 7.8291
  1133.  
  1134. Final beta eigenvalues
  1135. ----------------------
  1136.  
  1137. 1
  1138. 1 -104.8856
  1139. 2 -104.8855
  1140. 3 -11.4258
  1141. 4 -10.6096
  1142. 5 -10.6095
  1143. 6 -8.0760
  1144. 7 -8.0759
  1145. 8 -8.0746
  1146. 9 -8.0745
  1147. 10 -8.0740
  1148. 11 -8.0739
  1149. 12 -1.2150
  1150. 13 -1.1251
  1151. 14 -0.8090
  1152. 15 -0.6108
  1153. 16 -0.5775
  1154. 17 -0.5496
  1155. 18 -0.4866
  1156. 19 -0.4715
  1157. 20 -0.4082
  1158. 21 0.0203
  1159. 22 0.0591
  1160. 23 0.0656
  1161. 24 0.0899
  1162. 25 0.0987
  1163. 26 0.1091
  1164. 27 0.1195
  1165. 28 0.1302
  1166. 29 0.1306
  1167. 30 0.1398
  1168. 31 0.1587
  1169. 32 0.1920
  1170. 33 0.2093
  1171. 34 0.2409
  1172. 35 0.2584
  1173. 36 0.2907
  1174. 37 0.3132
  1175. 38 0.3284
  1176. 39 0.3547
  1177. 40 0.3895
  1178. 41 0.4005
  1179. 42 0.4055
  1180. 43 0.4170
  1181. 44 0.4456
  1182. 45 0.4529
  1183. 46 0.4662
  1184. 47 0.4813
  1185. 48 0.4817
  1186. 49 0.5186
  1187. 50 0.5471
  1188. 51 0.5592
  1189. 52 0.5959
  1190. 53 0.6887
  1191. 54 0.6975
  1192. 55 0.7176
  1193. 56 0.7193
  1194. 57 0.7496
  1195. 58 0.7791
  1196. 59 0.8221
  1197. 60 0.8315
  1198. 61 0.8546
  1199. 62 0.8628
  1200. 63 0.8807
  1201. 64 0.8857
  1202. 65 0.9158
  1203. 66 0.9165
  1204. 67 0.9261
  1205. 68 0.9477
  1206. 69 1.0254
  1207. 70 1.0461
  1208. 71 1.0784
  1209. 72 1.1198
  1210. 73 1.1239
  1211. 74 1.1319
  1212. 75 1.1485
  1213. 76 1.1630
  1214. 77 1.2137
  1215. 78 1.2227
  1216. 79 1.2251
  1217. 80 1.2408
  1218. 81 1.3116
  1219. 82 1.4338
  1220. 83 1.4352
  1221. 84 1.4749
  1222. 85 1.5054
  1223. 86 1.5097
  1224. 87 1.5123
  1225. 88 1.6142
  1226. 89 1.6202
  1227. 90 1.6385
  1228. 91 1.6621
  1229. 92 1.7189
  1230. 93 1.7340
  1231. 94 1.8232
  1232. 95 1.8399
  1233. 96 1.8887
  1234. 97 1.8978
  1235. 98 1.9764
  1236. 99 2.3987
  1237. 100 2.5161
  1238. 101 2.5320
  1239. 102 2.5346
  1240. 103 2.5357
  1241. 104 2.5361
  1242. 105 2.5794
  1243. 106 2.5895
  1244. 107 2.5957
  1245. 108 2.6061
  1246. 109 2.6894
  1247. 110 2.6960
  1248. 111 2.7519
  1249. 112 2.8378
  1250. 113 2.8456
  1251. 114 2.9149
  1252. 115 2.9581
  1253. 116 2.9689
  1254. 117 2.9762
  1255. 118 2.9825
  1256. 119 3.0143
  1257. 120 3.0310
  1258. 121 3.0347
  1259. 122 3.0688
  1260. 123 3.0860
  1261. 124 3.0883
  1262. 125 3.1037
  1263. 126 3.1221
  1264. 127 3.1784
  1265. 128 3.2763
  1266. 129 3.3506
  1267. 130 3.5749
  1268. 131 3.5919
  1269. 132 3.5997
  1270. 133 3.6086
  1271. 134 3.6236
  1272. 135 3.7130
  1273. 136 3.7270
  1274. 137 3.8319
  1275. 138 3.8600
  1276. 139 3.9528
  1277. 140 4.0657
  1278. 141 4.0816
  1279. 142 4.3466
  1280. 143 4.6729
  1281. 144 6.6122
  1282. 145 7.0733
  1283. 146 7.8291
  1284.  
  1285. UHF Final Alpha Molecular Orbital Analysis
  1286. ------------------------------------------
  1287.  
  1288. Vector 11 Occ=1.000000D+00 E=-8.073932D+00
  1289. MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
  1290. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1291. ----- ------------ --------------- ----- ------------ ---------------
  1292. 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
  1293. 55 0.364453 2 Cl pz
  1294.  
  1295. Vector 12 Occ=1.000000D+00 E=-1.214973D+00
  1296. MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
  1297. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1298. ----- ------------ --------------- ----- ------------ ---------------
  1299. 49 0.367170 2 Cl s 99 0.368161 3 Cl s
  1300. 2 0.244108 1 C s 51 0.200479 2 Cl s
  1301. 101 0.200982 3 Cl s
  1302.  
  1303. Vector 13 Occ=1.000000D+00 E=-1.125095D+00
  1304. MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
  1305. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1306. ----- ------------ --------------- ----- ------------ ---------------
  1307. 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
  1308. 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
  1309.  
  1310. Vector 14 Occ=1.000000D+00 E=-8.089762D-01
  1311. MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
  1312. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1313. ----- ------------ --------------- ----- ------------ ---------------
  1314. 2 0.404119 1 C s 4 0.274134 1 C s
  1315. 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
  1316. 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
  1317. 106 -0.164551 3 Cl px
  1318.  
  1319. Vector 15 Occ=1.000000D+00 E=-6.108046D-01
  1320. MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
  1321. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1322. ----- ------------ --------------- ----- ------------ ---------------
  1323. 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
  1324. 106 0.215173 3 Cl px 9 -0.207802 1 C px
  1325.  
  1326. Vector 16 Occ=1.000000D+00 E=-5.774670D-01
  1327. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
  1328. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1329. ----- ------------ --------------- ----- ------------ ---------------
  1330. 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
  1331. 4 -0.185040 1 C s 10 -0.182296 1 C py
  1332. 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
  1333. 58 0.151946 2 Cl pz
  1334.  
  1335. Vector 17 Occ=1.000000D+00 E=-5.496067D-01
  1336. MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
  1337. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1338. ----- ------------ --------------- ----- ------------ ---------------
  1339. 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
  1340. 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
  1341. 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
  1342.  
  1343. Vector 18 Occ=1.000000D+00 E=-4.866170D-01
  1344. MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
  1345. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1346. ----- ------------ --------------- ----- ------------ ---------------
  1347. 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
  1348. 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
  1349. 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
  1350. 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
  1351.  
  1352. Vector 19 Occ=1.000000D+00 E=-4.715084D-01
  1353. MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
  1354. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1355. ----- ------------ --------------- ----- ------------ ---------------
  1356. 107 0.331180 3 Cl py 56 0.320782 2 Cl px
  1357. 106 0.226766 3 Cl px 113 0.206394 3 Cl py
  1358. 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
  1359. 58 0.191426 2 Cl pz
  1360.  
  1361. Vector 20 Occ=1.000000D+00 E=-4.081852D-01
  1362. MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
  1363. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1364. ----- ------------ --------------- ----- ------------ ---------------
  1365. 4 0.379160 1 C s 57 -0.304116 2 Cl py
  1366. 107 -0.288823 3 Cl py 10 0.284254 1 C py
  1367. 2 0.250703 1 C s 63 -0.221681 2 Cl py
  1368. 113 -0.217266 3 Cl py 7 0.211064 1 C py
  1369. 13 0.181111 1 C py
  1370.  
  1371. Vector 21 Occ=0.000000D+00 E= 2.032986D-02
  1372. MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
  1373. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1374. ----- ------------ --------------- ----- ------------ ---------------
  1375. 17 0.499357 1 C pz 14 0.404465 1 C pz
  1376. 11 0.314613 1 C pz 15 -0.298013 1 C px
  1377. 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
  1378. 12 -0.241409 1 C px 8 0.215992 1 C pz
  1379. 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
  1380.  
  1381. Vector 22 Occ=0.000000D+00 E= 5.905743D-02
  1382. MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
  1383. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1384. ----- ------------ --------------- ----- ------------ ---------------
  1385. 5 7.048303 1 C s 52 -3.920143 2 Cl s
  1386. 102 -3.934430 3 Cl s 4 2.205674 1 C s
  1387. 16 -1.609213 1 C py 115 1.144000 3 Cl px
  1388. 13 -1.111921 1 C py 66 -0.981798 2 Cl py
  1389. 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
  1390.  
  1391. Vector 23 Occ=0.000000D+00 E= 6.556339D-02
  1392. MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
  1393. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1394. ----- ------------ --------------- ----- ------------ ---------------
  1395. 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
  1396. 15 1.859834 1 C px 12 1.434361 1 C px
  1397. 17 1.109878 1 C pz 66 1.001258 2 Cl py
  1398. 115 0.998438 3 Cl px 14 0.855966 1 C pz
  1399. 112 0.755194 3 Cl px 65 0.721979 2 Cl px
  1400.  
  1401. Vector 24 Occ=0.000000D+00 E= 8.991328D-02
  1402. MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
  1403. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1404. ----- ------------ --------------- ----- ------------ ---------------
  1405. 16 1.319901 1 C py 5 1.204156 1 C s
  1406. 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
  1407. 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
  1408. 101 -0.292967 3 Cl s 13 -0.232917 1 C py
  1409. 15 -0.232894 1 C px 113 -0.217913 3 Cl py
  1410.  
  1411. Vector 25 Occ=0.000000D+00 E= 9.874076D-02
  1412. MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
  1413. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1414. ----- ------------ --------------- ----- ------------ ---------------
  1415. 17 0.903550 1 C pz 15 -0.539197 1 C px
  1416. 14 -0.297109 1 C pz 12 0.177321 1 C px
  1417. 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
  1418.  
  1419. Vector 26 Occ=0.000000D+00 E= 1.091216D-01
  1420. MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
  1421. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1422. ----- ------------ --------------- ----- ------------ ---------------
  1423. 5 3.155906 1 C s 52 -2.103104 2 Cl s
  1424. 102 -2.102796 3 Cl s 16 -1.449641 1 C py
  1425. 4 0.472990 1 C s 13 -0.421234 1 C py
  1426. 112 0.378129 3 Cl px 65 0.369835 2 Cl px
  1427. 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
  1428.  
  1429. Vector 27 Occ=0.000000D+00 E= 1.194992D-01
  1430. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
  1431. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1432. ----- ------------ --------------- ----- ------------ ---------------
  1433. 15 1.634605 1 C px 52 1.275610 2 Cl s
  1434. 102 -1.280720 3 Cl s 17 0.975404 1 C pz
  1435. 66 -0.782724 2 Cl py 12 0.760796 1 C px
  1436. 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
  1437. 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
  1438.  
  1439. Vector 28 Occ=0.000000D+00 E= 1.302269D-01
  1440. MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
  1441. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1442. ----- ------------ --------------- ----- ------------ ---------------
  1443. 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
  1444. 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
  1445. 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
  1446. 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
  1447. 114 0.152124 3 Cl pz
  1448.  
  1449. Vector 29 Occ=0.000000D+00 E= 1.306368D-01
  1450. MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
  1451. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1452. ----- ------------ --------------- ----- ------------ ---------------
  1453. 16 -2.454050 1 C py 5 2.248907 1 C s
  1454. 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
  1455. 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
  1456. 13 -0.852689 1 C py 65 -0.620522 2 Cl px
  1457. 32 -0.502397 1 C d 2 15 0.430482 1 C px
  1458.  
  1459. Vector 30 Occ=0.000000D+00 E= 1.397697D-01
  1460. MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
  1461. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1462. ----- ------------ --------------- ----- ------------ ---------------
  1463. 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
  1464. 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
  1465. 65 0.901182 2 Cl px 115 0.900609 3 Cl px
  1466. 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
  1467. 114 0.215563 3 Cl pz
  1468.  
  1469. Vector 31 Occ=0.000000D+00 E= 1.587317D-01
  1470. MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
  1471. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1472. ----- ------------ --------------- ----- ------------ ---------------
  1473. 15 2.934219 1 C px 65 -2.123529 2 Cl px
  1474. 116 -2.006902 3 Cl py 17 1.751202 1 C pz
  1475. 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
  1476. 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
  1477. 16 0.701441 1 C py 113 0.250612 3 Cl py
  1478.  
  1479. Vector 32 Occ=0.000000D+00 E= 1.919590D-01
  1480. MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
  1481. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1482. ----- ------------ --------------- ----- ------------ ---------------
  1483. 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
  1484. 51 0.652970 2 Cl s 101 0.654480 3 Cl s
  1485. 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
  1486. 13 0.468057 1 C py 117 0.455891 3 Cl pz
  1487. 4 0.452503 1 C s 66 -0.422075 2 Cl py
  1488.  
  1489. Vector 33 Occ=0.000000D+00 E= 2.093086D-01
  1490. MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
  1491. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1492. ----- ------------ --------------- ----- ------------ ---------------
  1493. 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
  1494. 15 2.271355 1 C px 12 1.756902 1 C px
  1495. 66 1.407123 2 Cl py 17 1.355479 1 C pz
  1496. 116 -1.283904 3 Cl py 14 1.048464 1 C pz
  1497. 112 1.004769 3 Cl px 62 0.861509 2 Cl px
  1498.  
  1499. Vector 34 Occ=0.000000D+00 E= 2.408665D-01
  1500. MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
  1501. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1502. ----- ------------ --------------- ----- ------------ ---------------
  1503. 5 11.949567 1 C s 52 -8.837955 2 Cl s
  1504. 102 -8.851250 3 Cl s 4 5.772639 1 C s
  1505. 13 -2.542881 1 C py 16 -2.421988 1 C py
  1506. 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
  1507. 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
  1508.  
  1509. Vector 35 Occ=0.000000D+00 E= 2.583791D-01
  1510. MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
  1511. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1512. ----- ------------ --------------- ----- ------------ ---------------
  1513. 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
  1514. 12 3.383859 1 C px 15 2.301270 1 C px
  1515. 112 2.059842 3 Cl px 14 2.019349 1 C pz
  1516. 63 1.881987 2 Cl py 62 1.550381 2 Cl px
  1517. 17 1.373328 1 C pz 114 1.229266 3 Cl pz
  1518.  
  1519. Vector 36 Occ=0.000000D+00 E= 2.907498D-01
  1520. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
  1521. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1522. ----- ------------ --------------- ----- ------------ ---------------
  1523. 17 0.885800 1 C pz 29 -0.678232 1 C d -1
  1524. 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
  1525. 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
  1526. 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
  1527. 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
  1528.  
  1529. Vector 37 Occ=0.000000D+00 E= 3.131831D-01
  1530. MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
  1531. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1532. ----- ------------ --------------- ----- ------------ ---------------
  1533. 5 5.522202 1 C s 52 -3.417775 2 Cl s
  1534. 102 -3.414752 3 Cl s 16 -2.100016 1 C py
  1535. 4 2.017168 1 C s 13 -1.775569 1 C py
  1536. 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
  1537. 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
  1538.  
  1539. Vector 38 Occ=0.000000D+00 E= 3.284162D-01
  1540. MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
  1541. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1542. ----- ------------ --------------- ----- ------------ ---------------
  1543. 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
  1544. 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
  1545. 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
  1546. 112 0.415687 3 Cl px 29 0.236982 1 C d -1
  1547. 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
  1548.  
  1549. Vector 39 Occ=0.000000D+00 E= 3.546949D-01
  1550. MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
  1551. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1552. ----- ------------ --------------- ----- ------------ ---------------
  1553. 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
  1554. 12 1.869913 1 C px 28 -1.750109 1 C d -2
  1555. 15 1.392374 1 C px 14 1.115826 1 C pz
  1556. 29 -1.044367 1 C d -1 17 0.830911 1 C pz
  1557. 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
  1558.  
  1559. Vector 40 Occ=0.000000D+00 E= 3.895014D-01
  1560. MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
  1561. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1562. ----- ------------ --------------- ----- ------------ ---------------
  1563. 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
  1564. 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
  1565. 62 0.671256 2 Cl px 5 0.657379 1 C s
  1566. 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
  1567. 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
  1568.  
  1569. Vector 41 Occ=0.000000D+00 E= 4.004800D-01
  1570. MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
  1571. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1572. ----- ------------ --------------- ----- ------------ ---------------
  1573. 4 2.023870 1 C s 32 1.735538 1 C d 2
  1574. 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
  1575. 5 1.288189 1 C s 113 -1.222221 3 Cl py
  1576. 13 1.166754 1 C py 63 -1.095902 2 Cl py
  1577. 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
  1578.  
  1579. Vector 42 Occ=0.000000D+00 E= 4.055206D-01
  1580. MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
  1581. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1582. ----- ------------ --------------- ----- ------------ ---------------
  1583. 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
  1584. 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
  1585. 14 -0.788032 1 C pz 17 -0.672188 1 C pz
  1586. 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
  1587. 112 -0.492983 3 Cl px 12 0.470302 1 C px
  1588.  
  1589. Vector 43 Occ=0.000000D+00 E= 4.170275D-01
  1590. MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
  1591. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1592. ----- ------------ --------------- ----- ------------ ---------------
  1593. 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
  1594. 12 1.803190 1 C px 115 1.295149 3 Cl px
  1595. 65 1.272694 2 Cl px 112 1.144947 3 Cl px
  1596. 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
  1597. 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
  1598.  
  1599. Vector 44 Occ=0.000000D+00 E= 4.455810D-01
  1600. MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
  1601. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1602. ----- ------------ --------------- ----- ------------ ---------------
  1603. 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
  1604. 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
  1605. 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
  1606. 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
  1607. 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
  1608.  
  1609. Vector 45 Occ=0.000000D+00 E= 4.528897D-01
  1610. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
  1611. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1612. ----- ------------ --------------- ----- ------------ ---------------
  1613. 4 5.294033 1 C s 5 5.170728 1 C s
  1614. 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
  1615. 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
  1616. 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
  1617. 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
  1618.  
  1619. Vector 46 Occ=0.000000D+00 E= 4.661662D-01
  1620. MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
  1621. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1622. ----- ------------ --------------- ----- ------------ ---------------
  1623. 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
  1624. 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
  1625. 102 -1.923344 3 Cl s 12 1.817921 1 C px
  1626. 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
  1627. 62 1.121608 2 Cl px 14 1.084613 1 C pz
  1628.  
  1629. Vector 47 Occ=0.000000D+00 E= 4.812885D-01
  1630. MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
  1631. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1632. ----- ------------ --------------- ----- ------------ ---------------
  1633. 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
  1634. 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
  1635. 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
  1636. 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
  1637. 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
  1638.  
  1639. Vector 48 Occ=0.000000D+00 E= 4.816803D-01
  1640. MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
  1641. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1642. ----- ------------ --------------- ----- ------------ ---------------
  1643. 14 2.151007 1 C pz 12 -1.283789 1 C px
  1644. 29 -1.277188 1 C d -1 17 1.232701 1 C pz
  1645. 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
  1646. 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
  1647. 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
  1648.  
  1649. Vector 49 Occ=0.000000D+00 E= 5.186413D-01
  1650. MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
  1651. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1652. ----- ------------ --------------- ----- ------------ ---------------
  1653. 4 6.678129 1 C s 13 -4.329350 1 C py
  1654. 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
  1655. 5 3.482299 1 C s 112 1.996579 3 Cl px
  1656. 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
  1657. 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
  1658.  
  1659.  
  1660. UHF Final Beta Molecular Orbital Analysis
  1661. -----------------------------------------
  1662.  
  1663. Vector 11 Occ=1.000000D+00 E=-8.073932D+00
  1664. MO Center= -1.2D+00, -4.4D-01, -7.0D-01, r^2= 6.1D-02
  1665. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1666. ----- ------------ --------------- ----- ------------ ---------------
  1667. 54 -0.662034 2 Cl py 53 0.610687 2 Cl px
  1668. 55 0.364453 2 Cl pz
  1669.  
  1670. Vector 12 Occ=1.000000D+00 E=-1.214973D+00
  1671. MO Center= -1.4D-02, 9.0D-02, -8.1D-03, r^2= 1.9D+00
  1672. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1673. ----- ------------ --------------- ----- ------------ ---------------
  1674. 49 0.367170 2 Cl s 99 0.368161 3 Cl s
  1675. 2 0.244108 1 C s 51 0.200479 2 Cl s
  1676. 101 0.200982 3 Cl s
  1677.  
  1678. Vector 13 Occ=1.000000D+00 E=-1.125095D+00
  1679. MO Center= 4.2D-03, -3.8D-02, 2.5D-03, r^2= 2.6D+00
  1680. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1681. ----- ------------ --------------- ----- ------------ ---------------
  1682. 49 0.435653 2 Cl s 99 -0.434742 3 Cl s
  1683. 51 0.257724 2 Cl s 101 -0.257169 3 Cl s
  1684.  
  1685. Vector 14 Occ=1.000000D+00 E=-8.089762D-01
  1686. MO Center= -2.4D-02, 1.4D-01, -1.4D-02, r^2= 2.8D+00
  1687. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1688. ----- ------------ --------------- ----- ------------ ---------------
  1689. 2 0.404119 1 C s 4 0.274134 1 C s
  1690. 49 -0.247291 2 Cl s 99 -0.247493 3 Cl s
  1691. 51 -0.225419 2 Cl s 101 -0.225638 3 Cl s
  1692. 106 -0.164551 3 Cl px
  1693.  
  1694. Vector 15 Occ=1.000000D+00 E=-6.108046D-01
  1695. MO Center= -2.5D-03, 1.2D-02, -1.5D-03, r^2= 2.8D+00
  1696. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1697. ----- ------------ --------------- ----- ------------ ---------------
  1698. 57 0.303897 2 Cl py 107 -0.223474 3 Cl py
  1699. 106 0.215173 3 Cl px 9 -0.207802 1 C px
  1700.  
  1701. Vector 16 Occ=1.000000D+00 E=-5.774670D-01
  1702. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 2.8D+00
  1703. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1704. ----- ------------ --------------- ----- ------------ ---------------
  1705. 107 -0.266416 3 Cl py 56 0.254623 2 Cl px
  1706. 4 -0.185040 1 C s 10 -0.182296 1 C py
  1707. 106 -0.179519 3 Cl px 57 -0.162651 2 Cl py
  1708. 58 0.151946 2 Cl pz
  1709.  
  1710. Vector 17 Occ=1.000000D+00 E=-5.496067D-01
  1711. MO Center= 3.5D-03, -7.5D-03, 2.1D-03, r^2= 2.8D+00
  1712. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1713. ----- ------------ --------------- ----- ------------ ---------------
  1714. 58 0.316026 2 Cl pz 108 0.316722 3 Cl pz
  1715. 56 -0.188593 2 Cl px 106 -0.189008 3 Cl px
  1716. 64 0.167822 2 Cl pz 114 0.168191 3 Cl pz
  1717.  
  1718. Vector 18 Occ=1.000000D+00 E=-4.866170D-01
  1719. MO Center= 1.9D-02, -1.2D-01, 1.1D-02, r^2= 3.2D+00
  1720. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1721. ----- ------------ --------------- ----- ------------ ---------------
  1722. 58 0.352227 2 Cl pz 108 -0.351580 3 Cl pz
  1723. 56 -0.210196 2 Cl px 64 0.211210 2 Cl pz
  1724. 106 0.209811 3 Cl px 114 -0.210833 3 Cl pz
  1725. 61 0.156218 2 Cl pz 111 -0.155933 3 Cl pz
  1726.  
  1727. Vector 19 Occ=1.000000D+00 E=-4.715084D-01
  1728. MO Center= 1.5D-02, -9.3D-02, 8.8D-03, r^2= 3.3D+00
  1729. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1730. ----- ------------ --------------- ----- ------------ ---------------
  1731. 107 0.331180 3 Cl py 56 0.320782 2 Cl px
  1732. 106 0.226766 3 Cl px 113 0.206394 3 Cl py
  1733. 57 -0.200648 2 Cl py 62 0.192435 2 Cl px
  1734. 58 0.191426 2 Cl pz
  1735.  
  1736. Vector 20 Occ=1.000000D+00 E=-4.081852D-01
  1737. MO Center= -9.3D-02, 5.3D-01, -5.6D-02, r^2= 2.6D+00
  1738. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1739. ----- ------------ --------------- ----- ------------ ---------------
  1740. 4 0.379160 1 C s 57 -0.304116 2 Cl py
  1741. 107 -0.288823 3 Cl py 10 0.284254 1 C py
  1742. 2 0.250703 1 C s 63 -0.221681 2 Cl py
  1743. 113 -0.217266 3 Cl py 7 0.211064 1 C py
  1744. 13 0.181111 1 C py
  1745.  
  1746. Vector 21 Occ=0.000000D+00 E= 2.032986D-02
  1747. MO Center= -1.1D-01, 6.3D-01, -6.6D-02, r^2= 3.2D+00
  1748. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1749. ----- ------------ --------------- ----- ------------ ---------------
  1750. 17 0.499357 1 C pz 14 0.404465 1 C pz
  1751. 11 0.314613 1 C pz 15 -0.298013 1 C px
  1752. 67 -0.254894 2 Cl pz 117 -0.255134 3 Cl pz
  1753. 12 -0.241409 1 C px 8 0.215992 1 C pz
  1754. 9 -0.187750 1 C px 64 -0.180309 2 Cl pz
  1755.  
  1756. Vector 22 Occ=0.000000D+00 E= 5.905743D-02
  1757. MO Center= 2.4D-01, -1.3D+00, 1.4D-01, r^2= 1.6D+01
  1758. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1759. ----- ------------ --------------- ----- ------------ ---------------
  1760. 5 7.048303 1 C s 52 -3.920143 2 Cl s
  1761. 102 -3.934430 3 Cl s 4 2.205674 1 C s
  1762. 16 -1.609213 1 C py 115 1.144000 3 Cl px
  1763. 13 -1.111921 1 C py 66 -0.981798 2 Cl py
  1764. 65 -0.879531 2 Cl px 117 0.682716 3 Cl pz
  1765.  
  1766. Vector 23 Occ=0.000000D+00 E= 6.556339D-02
  1767. MO Center= 2.2D-03, -4.8D-02, 1.3D-03, r^2= 2.0D+01
  1768. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1769. ----- ------------ --------------- ----- ------------ ---------------
  1770. 52 3.744780 2 Cl s 102 -3.732338 3 Cl s
  1771. 15 1.859834 1 C px 12 1.434361 1 C px
  1772. 17 1.109878 1 C pz 66 1.001258 2 Cl py
  1773. 115 0.998438 3 Cl px 14 0.855966 1 C pz
  1774. 112 0.755194 3 Cl px 65 0.721979 2 Cl px
  1775.  
  1776. Vector 24 Occ=0.000000D+00 E= 8.991328D-02
  1777. MO Center= -4.6D-01, 2.6D+00, -2.7D-01, r^2= 6.9D+00
  1778. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1779. ----- ------------ --------------- ----- ------------ ---------------
  1780. 16 1.319901 1 C py 5 1.204156 1 C s
  1781. 116 -0.380929 3 Cl py 66 -0.376654 2 Cl py
  1782. 32 0.293231 1 C d 2 51 -0.292983 2 Cl s
  1783. 101 -0.292967 3 Cl s 13 -0.232917 1 C py
  1784. 15 -0.232894 1 C px 113 -0.217913 3 Cl py
  1785.  
  1786. Vector 25 Occ=0.000000D+00 E= 9.874076D-02
  1787. MO Center= -1.2D-01, 6.9D-01, -7.2D-02, r^2= 1.2D+01
  1788. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1789. ----- ------------ --------------- ----- ------------ ---------------
  1790. 17 0.903550 1 C pz 15 -0.539197 1 C px
  1791. 14 -0.297109 1 C pz 12 0.177321 1 C px
  1792. 64 -0.175314 2 Cl pz 114 -0.175323 3 Cl pz
  1793.  
  1794. Vector 26 Occ=0.000000D+00 E= 1.091216D-01
  1795. MO Center= 2.8D-02, -1.6D-01, 1.7D-02, r^2= 1.2D+01
  1796. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1797. ----- ------------ --------------- ----- ------------ ---------------
  1798. 5 3.155906 1 C s 52 -2.103104 2 Cl s
  1799. 102 -2.102796 3 Cl s 16 -1.449641 1 C py
  1800. 4 0.472990 1 C s 13 -0.421234 1 C py
  1801. 112 0.378129 3 Cl px 65 0.369835 2 Cl px
  1802. 115 -0.365607 3 Cl px 31 -0.346037 1 C d 1
  1803.  
  1804. Vector 27 Occ=0.000000D+00 E= 1.194992D-01
  1805. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 1.6D+01
  1806. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1807. ----- ------------ --------------- ----- ------------ ---------------
  1808. 15 1.634605 1 C px 52 1.275610 2 Cl s
  1809. 102 -1.280720 3 Cl s 17 0.975404 1 C pz
  1810. 66 -0.782724 2 Cl py 12 0.760796 1 C px
  1811. 51 0.673405 2 Cl s 101 -0.675192 3 Cl s
  1812. 115 -0.667584 3 Cl px 28 -0.613886 1 C d -2
  1813.  
  1814. Vector 28 Occ=0.000000D+00 E= 1.302269D-01
  1815. MO Center= 4.3D-02, -2.4D-01, 2.6D-02, r^2= 1.6D+01
  1816. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1817. ----- ------------ --------------- ----- ------------ ---------------
  1818. 67 1.207837 2 Cl pz 117 -1.209357 3 Cl pz
  1819. 65 -0.720148 2 Cl px 115 0.721522 3 Cl px
  1820. 30 0.275558 1 C d 0 31 -0.171627 1 C d 1
  1821. 32 -0.158612 1 C d 2 64 -0.152275 2 Cl pz
  1822. 114 0.152124 3 Cl pz
  1823.  
  1824. Vector 29 Occ=0.000000D+00 E= 1.306368D-01
  1825. MO Center= -4.6D-02, 2.5D-01, -2.8D-02, r^2= 1.5D+01
  1826. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1827. ----- ------------ --------------- ----- ------------ ---------------
  1828. 16 -2.454050 1 C py 5 2.248907 1 C s
  1829. 116 1.372578 3 Cl py 52 -1.339115 2 Cl s
  1830. 102 -1.336951 3 Cl s 66 1.183991 2 Cl py
  1831. 13 -0.852689 1 C py 65 -0.620522 2 Cl px
  1832. 32 -0.502397 1 C d 2 15 0.430482 1 C px
  1833.  
  1834. Vector 30 Occ=0.000000D+00 E= 1.397697D-01
  1835. MO Center= -3.7D-02, 2.0D-01, -2.2D-02, r^2= 1.6D+01
  1836. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1837. ----- ------------ --------------- ----- ------------ ---------------
  1838. 17 2.337858 1 C pz 67 -1.509874 2 Cl pz
  1839. 117 -1.509028 3 Cl pz 15 -1.395350 1 C px
  1840. 65 0.901182 2 Cl px 115 0.900609 3 Cl px
  1841. 29 -0.233845 1 C d -1 64 0.215938 2 Cl pz
  1842. 114 0.215563 3 Cl pz
  1843.  
  1844. Vector 31 Occ=0.000000D+00 E= 1.587317D-01
  1845. MO Center= 3.7D-02, -2.2D-01, 2.2D-02, r^2= 1.8D+01
  1846. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1847. ----- ------------ --------------- ----- ------------ ---------------
  1848. 15 2.934219 1 C px 65 -2.123529 2 Cl px
  1849. 116 -2.006902 3 Cl py 17 1.751202 1 C pz
  1850. 115 -1.571212 3 Cl px 67 -1.267322 2 Cl pz
  1851. 66 1.123743 2 Cl py 117 -0.937780 3 Cl pz
  1852. 16 0.701441 1 C py 113 0.250612 3 Cl py
  1853.  
  1854. Vector 32 Occ=0.000000D+00 E= 1.919590D-01
  1855. MO Center= -1.2D-02, 5.4D-02, -7.4D-03, r^2= 8.2D+00
  1856. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1857. ----- ------------ --------------- ----- ------------ ---------------
  1858. 115 0.763943 3 Cl px 65 -0.676777 2 Cl px
  1859. 51 0.652970 2 Cl s 101 0.654480 3 Cl s
  1860. 52 -0.500970 2 Cl s 102 -0.479809 3 Cl s
  1861. 13 0.468057 1 C py 117 0.455891 3 Cl pz
  1862. 4 0.452503 1 C s 66 -0.422075 2 Cl py
  1863.  
  1864. Vector 33 Occ=0.000000D+00 E= 2.093086D-01
  1865. MO Center= -1.1D-02, 8.8D-02, -6.3D-03, r^2= 9.5D+00
  1866. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1867. ----- ------------ --------------- ----- ------------ ---------------
  1868. 52 4.886738 2 Cl s 102 -4.898359 3 Cl s
  1869. 15 2.271355 1 C px 12 1.756902 1 C px
  1870. 66 1.407123 2 Cl py 17 1.355479 1 C pz
  1871. 116 -1.283904 3 Cl py 14 1.048464 1 C pz
  1872. 112 1.004769 3 Cl px 62 0.861509 2 Cl px
  1873.  
  1874. Vector 34 Occ=0.000000D+00 E= 2.408665D-01
  1875. MO Center= 9.4D-02, -5.3D-01, 5.6D-02, r^2= 1.2D+01
  1876. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1877. ----- ------------ --------------- ----- ------------ ---------------
  1878. 5 11.949567 1 C s 52 -8.837955 2 Cl s
  1879. 102 -8.851250 3 Cl s 4 5.772639 1 C s
  1880. 13 -2.542881 1 C py 16 -2.421988 1 C py
  1881. 63 -1.917989 2 Cl py 112 1.853870 3 Cl px
  1882. 115 1.331553 3 Cl px 62 -1.306259 2 Cl px
  1883.  
  1884. Vector 35 Occ=0.000000D+00 E= 2.583791D-01
  1885. MO Center= -5.2D-02, 2.8D-01, -3.1D-02, r^2= 1.1D+01
  1886. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1887. ----- ------------ --------------- ----- ------------ ---------------
  1888. 52 7.224915 2 Cl s 102 -7.211605 3 Cl s
  1889. 12 3.383859 1 C px 15 2.301270 1 C px
  1890. 112 2.059842 3 Cl px 14 2.019349 1 C pz
  1891. 63 1.881987 2 Cl py 62 1.550381 2 Cl px
  1892. 17 1.373328 1 C pz 114 1.229266 3 Cl pz
  1893.  
  1894. Vector 36 Occ=0.000000D+00 E= 2.907498D-01
  1895. MO Center= -3.6D-02, 2.1D-01, -2.1D-02, r^2= 6.1D+00
  1896. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1897. ----- ------------ --------------- ----- ------------ ---------------
  1898. 17 0.885800 1 C pz 29 -0.678232 1 C d -1
  1899. 15 -0.528611 1 C px 67 -0.466996 2 Cl pz
  1900. 117 -0.466850 3 Cl pz 28 0.404755 1 C d -2
  1901. 14 0.353643 1 C pz 129 -0.352107 3 Cl d -1
  1902. 64 -0.349153 2 Cl pz 114 -0.348887 3 Cl pz
  1903.  
  1904. Vector 37 Occ=0.000000D+00 E= 3.131831D-01
  1905. MO Center= -8.7D-02, 5.0D-01, -5.2D-02, r^2= 7.8D+00
  1906. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1907. ----- ------------ --------------- ----- ------------ ---------------
  1908. 5 5.522202 1 C s 52 -3.417775 2 Cl s
  1909. 102 -3.414752 3 Cl s 16 -2.100016 1 C py
  1910. 4 2.017168 1 C s 13 -1.775569 1 C py
  1911. 51 -1.319108 2 Cl s 101 -1.319272 3 Cl s
  1912. 112 1.087906 3 Cl px 31 -0.972810 1 C d 1
  1913.  
  1914. Vector 38 Occ=0.000000D+00 E= 3.284162D-01
  1915. MO Center= -1.0D-01, 5.9D-01, -6.2D-02, r^2= 6.0D+00
  1916. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1917. ----- ------------ --------------- ----- ------------ ---------------
  1918. 30 1.027893 1 C d 0 64 0.695405 2 Cl pz
  1919. 114 -0.696534 3 Cl pz 31 -0.640331 1 C d 1
  1920. 32 -0.593424 1 C d 2 62 -0.415033 2 Cl px
  1921. 112 0.415687 3 Cl px 29 0.236982 1 C d -1
  1922. 80 0.207943 2 Cl d 0 67 0.186523 2 Cl pz
  1923.  
  1924. Vector 39 Occ=0.000000D+00 E= 3.546949D-01
  1925. MO Center= -1.4D-01, 8.2D-01, -8.6D-02, r^2= 8.3D+00
  1926. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1927. ----- ------------ --------------- ----- ------------ ---------------
  1928. 51 2.400084 2 Cl s 101 -2.403151 3 Cl s
  1929. 12 1.869913 1 C px 28 -1.750109 1 C d -2
  1930. 15 1.392374 1 C px 14 1.115826 1 C pz
  1931. 29 -1.044367 1 C d -1 17 0.830911 1 C pz
  1932. 32 0.758438 1 C d 2 115 -0.709023 3 Cl px
  1933.  
  1934. Vector 40 Occ=0.000000D+00 E= 3.895014D-01
  1935. MO Center= -1.2D-01, 7.0D-01, -7.4D-02, r^2= 6.5D+00
  1936. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1937. ----- ------------ --------------- ----- ------------ ---------------
  1938. 32 1.493176 1 C d 2 113 -1.108174 3 Cl py
  1939. 63 -0.870721 2 Cl py 31 -0.801054 1 C d 1
  1940. 62 0.671256 2 Cl px 5 0.657379 1 C s
  1941. 28 0.638240 1 C d -2 51 -0.604861 2 Cl s
  1942. 101 -0.603053 3 Cl s 64 0.400538 2 Cl pz
  1943.  
  1944. Vector 41 Occ=0.000000D+00 E= 4.004800D-01
  1945. MO Center= -9.7D-02, 5.5D-01, -5.8D-02, r^2= 8.3D+00
  1946. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1947. ----- ------------ --------------- ----- ------------ ---------------
  1948. 4 2.023870 1 C s 32 1.735538 1 C d 2
  1949. 52 -1.597752 2 Cl s 102 -1.600140 3 Cl s
  1950. 5 1.288189 1 C s 113 -1.222221 3 Cl py
  1951. 13 1.166754 1 C py 63 -1.095902 2 Cl py
  1952. 30 1.069636 1 C d 0 128 0.948233 3 Cl d -2
  1953.  
  1954. Vector 42 Occ=0.000000D+00 E= 4.055206D-01
  1955. MO Center= -1.5D-01, 8.7D-01, -9.1D-02, r^2= 6.8D+00
  1956. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1957. ----- ------------ --------------- ----- ------------ ---------------
  1958. 29 1.557961 1 C d -1 28 -0.929751 1 C d -2
  1959. 64 0.825627 2 Cl pz 114 0.826092 3 Cl pz
  1960. 14 -0.788032 1 C pz 17 -0.672188 1 C pz
  1961. 80 0.536099 2 Cl d 0 62 -0.492666 2 Cl px
  1962. 112 -0.492983 3 Cl px 12 0.470302 1 C px
  1963.  
  1964. Vector 43 Occ=0.000000D+00 E= 4.170275D-01
  1965. MO Center= -4.3D-03, 2.1D-02, -2.6D-03, r^2= 9.0D+00
  1966. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1967. ----- ------------ --------------- ----- ------------ ---------------
  1968. 52 3.587472 2 Cl s 102 -3.589811 3 Cl s
  1969. 12 1.803190 1 C px 115 1.295149 3 Cl px
  1970. 65 1.272694 2 Cl px 112 1.144947 3 Cl px
  1971. 63 1.101502 2 Cl py 131 1.084861 3 Cl d 1
  1972. 14 1.076057 1 C pz 81 -0.982632 2 Cl d 1
  1973.  
  1974. Vector 44 Occ=0.000000D+00 E= 4.455810D-01
  1975. MO Center= 2.9D-02, -1.6D-01, 1.7D-02, r^2= 7.7D+00
  1976. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1977. ----- ------------ --------------- ----- ------------ ---------------
  1978. 130 0.813439 3 Cl d 0 80 0.780141 2 Cl d 0
  1979. 67 0.587339 2 Cl pz 117 -0.587822 3 Cl pz
  1980. 131 -0.506779 3 Cl d 1 81 -0.486046 2 Cl d 1
  1981. 132 -0.469704 3 Cl d 2 82 -0.450491 2 Cl d 2
  1982. 30 0.362315 1 C d 0 65 -0.350468 2 Cl px
  1983.  
  1984. Vector 45 Occ=0.000000D+00 E= 4.528897D-01
  1985. MO Center= -1.1D-01, 6.5D-01, -6.8D-02, r^2= 8.4D+00
  1986. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1987. ----- ------------ --------------- ----- ------------ ---------------
  1988. 4 5.294033 1 C s 5 5.170728 1 C s
  1989. 52 -3.587832 2 Cl s 102 -3.587728 3 Cl s
  1990. 31 -2.250944 1 C d 1 63 -2.158770 2 Cl py
  1991. 51 -2.111923 2 Cl s 101 -2.111703 3 Cl s
  1992. 113 -1.822641 3 Cl py 32 1.761003 1 C d 2
  1993.  
  1994. Vector 46 Occ=0.000000D+00 E= 4.661662D-01
  1995. MO Center= -5.9D-02, 3.3D-01, -3.5D-02, r^2= 8.6D+00
  1996. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  1997. ----- ------------ --------------- ----- ------------ ---------------
  1998. 51 2.292606 2 Cl s 101 -2.298552 3 Cl s
  1999. 28 -1.947574 1 C d -2 52 1.915727 2 Cl s
  2000. 102 -1.923344 3 Cl s 12 1.817921 1 C px
  2001. 112 1.275333 3 Cl px 29 -1.162080 1 C d -1
  2002. 62 1.121608 2 Cl px 14 1.084613 1 C pz
  2003.  
  2004. Vector 47 Occ=0.000000D+00 E= 4.812885D-01
  2005. MO Center= -2.1D-02, 2.6D-01, -1.2D-02, r^2= 8.3D+00
  2006. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2007. ----- ------------ --------------- ----- ------------ ---------------
  2008. 30 2.060267 1 C d 0 31 -1.283237 1 C d 1
  2009. 32 -1.189799 1 C d 2 79 1.119358 2 Cl d -1
  2010. 114 -1.056672 3 Cl pz 64 1.015017 2 Cl pz
  2011. 129 -0.991981 3 Cl d -1 78 -0.668179 2 Cl d -2
  2012. 117 -0.645159 3 Cl pz 112 0.630515 3 Cl px
  2013.  
  2014. Vector 48 Occ=0.000000D+00 E= 4.816803D-01
  2015. MO Center= -7.3D-03, -1.0D-01, -4.3D-03, r^2= 8.2D+00
  2016. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2017. ----- ------------ --------------- ----- ------------ ---------------
  2018. 14 2.151007 1 C pz 12 -1.283789 1 C px
  2019. 29 -1.277188 1 C d -1 17 1.232701 1 C pz
  2020. 130 1.071976 3 Cl d 0 79 -0.937545 2 Cl d -1
  2021. 67 -0.876180 2 Cl pz 80 -0.840153 2 Cl d 0
  2022. 117 -0.844213 3 Cl pz 64 -0.802703 2 Cl pz
  2023.  
  2024. Vector 49 Occ=0.000000D+00 E= 5.186413D-01
  2025. MO Center= 4.8D-02, -2.8D-01, 2.9D-02, r^2= 9.3D+00
  2026. Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
  2027. ----- ------------ --------------- ----- ------------ ---------------
  2028. 4 6.678129 1 C s 13 -4.329350 1 C py
  2029. 52 -3.538140 2 Cl s 102 -3.533482 3 Cl s
  2030. 5 3.482299 1 C s 112 1.996579 3 Cl px
  2031. 62 -1.882656 2 Cl px 32 -1.799245 1 C d 2
  2032. 132 -1.425198 3 Cl d 2 131 1.266351 3 Cl d 1
  2033.  
  2034.  
  2035. center of mass
  2036. --------------
  2037. x = 0.00117131 y = -0.00665379 z = 0.00069889
  2038.  
  2039. moments of inertia (a.u.)
  2040. ------------------
  2041. 185.726090008888 -80.020168481252 -216.232098552218
  2042. -80.020168481252 491.380460817807 -47.753772859107
  2043. -216.232098552218 -47.753772859107 419.027344791988
  2044.  
  2045. Mulliken analysis of the total density
  2046. --------------------------------------
  2047.  
  2048. Bfn. Population Atom+Function
  2049. ---------------------------------
  2050. 1 1.955487 1 C s
  2051. 2 1.006802 1 C s
  2052. 3 0.215166 1 C s
  2053. 4 0.652980 1 C s
  2054. 5 0.081304 1 C s
  2055. 6 0.153108 1 C px
  2056. 7 0.300317 1 C py
  2057. 8 0.083054 1 C pz
  2058. 9 0.352199 1 C px
  2059. 10 0.595821 1 C py
  2060. 11 0.206961 1 C pz
  2061. 12 0.078097 1 C px
  2062. 13 0.196560 1 C py
  2063. 14 0.082282 1 C pz
  2064. 15 0.004688 1 C px
  2065. 16 0.002060 1 C py
  2066. 17 0.003403 1 C pz
  2067. 18 0.006327 1 C d -2
  2068. 19 0.003130 1 C d -1
  2069. 20 0.002179 1 C d 0
  2070. 21 0.003165 1 C d 1
  2071. 22 0.002847 1 C d 2
  2072. 23 0.037750 1 C d -2
  2073. 24 0.023787 1 C d -1
  2074. 25 0.019966 1 C d 0
  2075. 26 0.020750 1 C d 1
  2076. 27 0.028062 1 C d 2
  2077. 28 -0.003259 1 C d -2
  2078. 29 0.001626 1 C d -1
  2079. 30 -0.001078 1 C d 0
  2080. 31 -0.004788 1 C d 1
  2081. 32 -0.007856 1 C d 2
  2082. 33 0.001576 1 C f -3
  2083. 34 0.001507 1 C f -2
  2084. 35 0.000702 1 C f -1
  2085. 36 0.000639 1 C f 0
  2086. 37 0.000969 1 C f 1
  2087. 38 0.000879 1 C f 2
  2088. 39 0.001489 1 C f 3
  2089. 40 0.005722 1 C f -3
  2090. 41 0.002936 1 C f -2
  2091. 42 0.003915 1 C f -1
  2092. 43 0.000822 1 C f 0
  2093. 44 0.002492 1 C f 1
  2094. 45 0.002433 1 C f 2
  2095. 46 0.005382 1 C f 3
  2096. 47 2.000144 2 Cl s
  2097. 48 1.875813 2 Cl s
  2098. 49 1.179459 2 Cl s
  2099. 50 0.194091 2 Cl s
  2100. 51 0.673420 2 Cl s
  2101. 52 -0.025147 2 Cl s
  2102. 53 1.938709 2 Cl px
  2103. 54 1.938059 2 Cl py
  2104. 55 1.939784 2 Cl pz
  2105. 56 0.953646 2 Cl px
  2106. 57 0.935267 2 Cl py
  2107. 58 0.990508 2 Cl pz
  2108. 59 0.351974 2 Cl px
  2109. 60 0.348272 2 Cl py
  2110. 61 0.361618 2 Cl pz
  2111. 62 0.405266 2 Cl px
  2112. 63 0.347467 2 Cl py
  2113. 64 0.470218 2 Cl pz
  2114. 65 0.003253 2 Cl px
  2115. 66 -0.004189 2 Cl py
  2116. 67 0.004844 2 Cl pz
  2117. 68 0.006180 2 Cl d -2
  2118. 69 0.002615 2 Cl d -1
  2119. 70 0.001447 2 Cl d 0
  2120. 71 0.002002 2 Cl d 1
  2121. 72 0.002179 2 Cl d 2
  2122. 73 0.013113 2 Cl d -2
  2123. 74 0.006242 2 Cl d -1
  2124. 75 0.004219 2 Cl d 0
  2125. 76 0.005979 2 Cl d 1
  2126. 77 0.009818 2 Cl d 2
  2127. 78 -0.003358 2 Cl d -2
  2128. 79 -0.000771 2 Cl d -1
  2129. 80 -0.001513 2 Cl d 0
  2130. 81 -0.000914 2 Cl d 1
  2131. 82 -0.003294 2 Cl d 2
  2132. 83 0.000881 2 Cl f -3
  2133. 84 0.001209 2 Cl f -2
  2134. 85 0.000337 2 Cl f -1
  2135. 86 0.000511 2 Cl f 0
  2136. 87 0.000249 2 Cl f 1
  2137. 88 0.000376 2 Cl f 2
  2138. 89 0.001286 2 Cl f 3
  2139. 90 0.000834 2 Cl f -3
  2140. 91 0.000419 2 Cl f -2
  2141. 92 0.000406 2 Cl f -1
  2142. 93 0.000038 2 Cl f 0
  2143. 94 0.000150 2 Cl f 1
  2144. 95 0.000035 2 Cl f 2
  2145. 96 -0.000028 2 Cl f 3
  2146. 97 2.000144 3 Cl s
  2147. 98 1.875814 3 Cl s
  2148. 99 1.179464 3 Cl s
  2149. 100 0.194091 3 Cl s
  2150. 101 0.673298 3 Cl s
  2151. 102 -0.025207 3 Cl s
  2152. 103 1.937143 3 Cl px
  2153. 104 1.940181 3 Cl py
  2154. 105 1.939225 3 Cl pz
  2155. 106 0.871403 3 Cl px
  2156. 107 1.046818 3 Cl py
  2157. 108 0.961185 3 Cl pz
  2158. 109 0.322200 3 Cl px
  2159. 110 0.388698 3 Cl py
  2160. 111 0.351000 3 Cl pz
  2161. 112 0.313705 3 Cl px
  2162. 113 0.471255 3 Cl py
  2163. 114 0.437523 3 Cl pz
  2164. 115 -0.002336 3 Cl px
  2165. 116 0.003367 3 Cl py
  2166. 117 0.002841 3 Cl pz
  2167. 118 0.004056 3 Cl d -2
  2168. 119 0.001553 3 Cl d -1
  2169. 120 0.000993 3 Cl d 0
  2170. 121 0.004768 3 Cl d 1
  2171. 122 0.003078 3 Cl d 2
  2172. 123 0.011090 3 Cl d -2
  2173. 124 0.004322 3 Cl d -1
  2174. 125 0.003664 3 Cl d 0
  2175. 126 0.011072 3 Cl d 1
  2176. 127 0.009256 3 Cl d 2
  2177. 128 -0.005682 3 Cl d -2
  2178. 129 -0.001846 3 Cl d -1
  2179. 130 -0.000293 3 Cl d 0
  2180. 131 -0.002285 3 Cl d 1
  2181. 132 0.000250 3 Cl d 2
  2182. 133 0.001065 3 Cl f -3
  2183. 134 0.001148 3 Cl f -2
  2184. 135 0.000098 3 Cl f -1
  2185. 136 0.000525 3 Cl f 0
  2186. 137 0.000444 3 Cl f 1
  2187. 138 0.000916 3 Cl f 2
  2188. 139 0.000662 3 Cl f 3
  2189. 140 -0.000020 3 Cl f -3
  2190. 141 0.000145 3 Cl f -2
  2191. 142 0.000117 3 Cl f -1
  2192. 143 -0.000003 3 Cl f 0
  2193. 144 0.000513 3 Cl f 1
  2194. 145 0.000430 3 Cl f 2
  2195. 146 0.000667 3 Cl f 3
  2196.  
  2197. Atom Charge Shell Charges
  2198. ----------- ------ -------------------------------------------------------
  2199. 1 C 6 6.13 1.96 1.01 0.22 0.65 0.08 0.54 1.15 0.36 0.01 0.02 0.13 -0.02 0.01 0.02
  2200. 2 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
  2201. 3 Cl 17 16.93 2.00 1.88 1.18 0.19 0.67 -0.03 5.82 2.88 1.06 1.22 0.00 0.01 0.04 -0.01 0.00 0.00
  2202.  
  2203. Mulliken analysis of the alpha density
  2204. --------------------------------------
  2205.  
  2206. Bfn. Population Atom+Function
  2207. ---------------------------------
  2208. 1 0.977744 1 C s
  2209. 2 0.503401 1 C s
  2210. 3 0.107583 1 C s
  2211. 4 0.326490 1 C s
  2212. 5 0.040652 1 C s
  2213. 6 0.076554 1 C px
  2214. 7 0.150158 1 C py
  2215. 8 0.041527 1 C pz
  2216. 9 0.176100 1 C px
  2217. 10 0.297910 1 C py
  2218. 11 0.103480 1 C pz
  2219. 12 0.039049 1 C px
  2220. 13 0.098280 1 C py
  2221. 14 0.041141 1 C pz
  2222. 15 0.002344 1 C px
  2223. 16 0.001030 1 C py
  2224. 17 0.001702 1 C pz
  2225. 18 0.003163 1 C d -2
  2226. 19 0.001565 1 C d -1
  2227. 20 0.001089 1 C d 0
  2228. 21 0.001582 1 C d 1
  2229. 22 0.001424 1 C d 2
  2230. 23 0.018875 1 C d -2
  2231. 24 0.011893 1 C d -1
  2232. 25 0.009983 1 C d 0
  2233. 26 0.010375 1 C d 1
  2234. 27 0.014031 1 C d 2
  2235. 28 -0.001629 1 C d -2
  2236. 29 0.000813 1 C d -1
  2237. 30 -0.000539 1 C d 0
  2238. 31 -0.002394 1 C d 1
  2239. 32 -0.003928 1 C d 2
  2240. 33 0.000788 1 C f -3
  2241. 34 0.000754 1 C f -2
  2242. 35 0.000351 1 C f -1
  2243. 36 0.000319 1 C f 0
  2244. 37 0.000484 1 C f 1
  2245. 38 0.000440 1 C f 2
  2246. 39 0.000745 1 C f 3
  2247. 40 0.002861 1 C f -3
  2248. 41 0.001468 1 C f -2
  2249. 42 0.001957 1 C f -1
  2250. 43 0.000411 1 C f 0
  2251. 44 0.001246 1 C f 1
  2252. 45 0.001217 1 C f 2
  2253. 46 0.002691 1 C f 3
  2254. 47 1.000072 2 Cl s
  2255. 48 0.937907 2 Cl s
  2256. 49 0.589730 2 Cl s
  2257. 50 0.097046 2 Cl s
  2258. 51 0.336710 2 Cl s
  2259. 52 -0.012573 2 Cl s
  2260. 53 0.969355 2 Cl px
  2261. 54 0.969029 2 Cl py
  2262. 55 0.969892 2 Cl pz
  2263. 56 0.476823 2 Cl px
  2264. 57 0.467633 2 Cl py
  2265. 58 0.495254 2 Cl pz
  2266. 59 0.175987 2 Cl px
  2267. 60 0.174136 2 Cl py
  2268. 61 0.180809 2 Cl pz
  2269. 62 0.202633 2 Cl px
  2270. 63 0.173733 2 Cl py
  2271. 64 0.235109 2 Cl pz
  2272. 65 0.001627 2 Cl px
  2273. 66 -0.002095 2 Cl py
  2274. 67 0.002422 2 Cl pz
  2275. 68 0.003090 2 Cl d -2
  2276. 69 0.001308 2 Cl d -1
  2277. 70 0.000723 2 Cl d 0
  2278. 71 0.001001 2 Cl d 1
  2279. 72 0.001090 2 Cl d 2
  2280. 73 0.006556 2 Cl d -2
  2281. 74 0.003121 2 Cl d -1
  2282. 75 0.002109 2 Cl d 0
  2283. 76 0.002990 2 Cl d 1
  2284. 77 0.004909 2 Cl d 2
  2285. 78 -0.001679 2 Cl d -2
  2286. 79 -0.000385 2 Cl d -1
  2287. 80 -0.000757 2 Cl d 0
  2288. 81 -0.000457 2 Cl d 1
  2289. 82 -0.001647 2 Cl d 2
  2290. 83 0.000441 2 Cl f -3
  2291. 84 0.000605 2 Cl f -2
  2292. 85 0.000168 2 Cl f -1
  2293. 86 0.000255 2 Cl f 0
  2294. 87 0.000125 2 Cl f 1
  2295. 88 0.000188 2 Cl f 2
  2296. 89 0.000643 2 Cl f 3
  2297. 90 0.000417 2 Cl f -3
  2298. 91 0.000210 2 Cl f -2
  2299. 92 0.000203 2 Cl f -1
  2300. 93 0.000019 2 Cl f 0
  2301. 94 0.000075 2 Cl f 1
  2302. 95 0.000017 2 Cl f 2
  2303. 96 -0.000014 2 Cl f 3
  2304. 97 1.000072 3 Cl s
  2305. 98 0.937907 3 Cl s
  2306. 99 0.589732 3 Cl s
  2307. 100 0.097046 3 Cl s
  2308. 101 0.336649 3 Cl s
  2309. 102 -0.012604 3 Cl s
  2310. 103 0.968571 3 Cl px
  2311. 104 0.970090 3 Cl py
  2312. 105 0.969612 3 Cl pz
  2313. 106 0.435702 3 Cl px
  2314. 107 0.523409 3 Cl py
  2315. 108 0.480593 3 Cl pz
  2316. 109 0.161100 3 Cl px
  2317. 110 0.194349 3 Cl py
  2318. 111 0.175500 3 Cl pz
  2319. 112 0.156853 3 Cl px
  2320. 113 0.235628 3 Cl py
  2321. 114 0.218762 3 Cl pz
  2322. 115 -0.001168 3 Cl px
  2323. 116 0.001683 3 Cl py
  2324. 117 0.001421 3 Cl pz
  2325. 118 0.002028 3 Cl d -2
  2326. 119 0.000777 3 Cl d -1
  2327. 120 0.000496 3 Cl d 0
  2328. 121 0.002384 3 Cl d 1
  2329. 122 0.001539 3 Cl d 2
  2330. 123 0.005545 3 Cl d -2
  2331. 124 0.002161 3 Cl d -1
  2332. 125 0.001832 3 Cl d 0
  2333. 126 0.005536 3 Cl d 1
  2334. 127 0.004628 3 Cl d 2
  2335. 128 -0.002841 3 Cl d -2
  2336. 129 -0.000923 3 Cl d -1
  2337. 130 -0.000147 3 Cl d 0
  2338. 131 -0.001143 3 Cl d 1
  2339. 132 0.000125 3 Cl d 2
  2340. 133 0.000532 3 Cl f -3
  2341. 134 0.000574 3 Cl f -2
  2342. 135 0.000049 3 Cl f -1
  2343. 136 0.000262 3 Cl f 0
  2344. 137 0.000222 3 Cl f 1
  2345. 138 0.000458 3 Cl f 2
  2346. 139 0.000331 3 Cl f 3
  2347. 140 -0.000010 3 Cl f -3
  2348. 141 0.000073 3 Cl f -2
  2349. 142 0.000058 3 Cl f -1
  2350. 143 -0.000001 3 Cl f 0
  2351. 144 0.000256 3 Cl f 1
  2352. 145 0.000215 3 Cl f 2
  2353. 146 0.000334 3 Cl f 3
  2354.  
  2355. Atom Charge Shell Charges
  2356. ----------- ------ -------------------------------------------------------
  2357. 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
  2358. 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2359. 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2360.  
  2361. Mulliken analysis of the beta density
  2362. -------------------------------------
  2363.  
  2364. Bfn. Population Atom+Function
  2365. ---------------------------------
  2366. 1 0.977744 1 C s
  2367. 2 0.503401 1 C s
  2368. 3 0.107583 1 C s
  2369. 4 0.326490 1 C s
  2370. 5 0.040652 1 C s
  2371. 6 0.076554 1 C px
  2372. 7 0.150158 1 C py
  2373. 8 0.041527 1 C pz
  2374. 9 0.176100 1 C px
  2375. 10 0.297910 1 C py
  2376. 11 0.103480 1 C pz
  2377. 12 0.039049 1 C px
  2378. 13 0.098280 1 C py
  2379. 14 0.041141 1 C pz
  2380. 15 0.002344 1 C px
  2381. 16 0.001030 1 C py
  2382. 17 0.001702 1 C pz
  2383. 18 0.003163 1 C d -2
  2384. 19 0.001565 1 C d -1
  2385. 20 0.001089 1 C d 0
  2386. 21 0.001582 1 C d 1
  2387. 22 0.001424 1 C d 2
  2388. 23 0.018875 1 C d -2
  2389. 24 0.011893 1 C d -1
  2390. 25 0.009983 1 C d 0
  2391. 26 0.010375 1 C d 1
  2392. 27 0.014031 1 C d 2
  2393. 28 -0.001629 1 C d -2
  2394. 29 0.000813 1 C d -1
  2395. 30 -0.000539 1 C d 0
  2396. 31 -0.002394 1 C d 1
  2397. 32 -0.003928 1 C d 2
  2398. 33 0.000788 1 C f -3
  2399. 34 0.000754 1 C f -2
  2400. 35 0.000351 1 C f -1
  2401. 36 0.000319 1 C f 0
  2402. 37 0.000484 1 C f 1
  2403. 38 0.000440 1 C f 2
  2404. 39 0.000745 1 C f 3
  2405. 40 0.002861 1 C f -3
  2406. 41 0.001468 1 C f -2
  2407. 42 0.001957 1 C f -1
  2408. 43 0.000411 1 C f 0
  2409. 44 0.001246 1 C f 1
  2410. 45 0.001217 1 C f 2
  2411. 46 0.002691 1 C f 3
  2412. 47 1.000072 2 Cl s
  2413. 48 0.937907 2 Cl s
  2414. 49 0.589730 2 Cl s
  2415. 50 0.097046 2 Cl s
  2416. 51 0.336710 2 Cl s
  2417. 52 -0.012573 2 Cl s
  2418. 53 0.969355 2 Cl px
  2419. 54 0.969029 2 Cl py
  2420. 55 0.969892 2 Cl pz
  2421. 56 0.476823 2 Cl px
  2422. 57 0.467633 2 Cl py
  2423. 58 0.495254 2 Cl pz
  2424. 59 0.175987 2 Cl px
  2425. 60 0.174136 2 Cl py
  2426. 61 0.180809 2 Cl pz
  2427. 62 0.202633 2 Cl px
  2428. 63 0.173733 2 Cl py
  2429. 64 0.235109 2 Cl pz
  2430. 65 0.001627 2 Cl px
  2431. 66 -0.002095 2 Cl py
  2432. 67 0.002422 2 Cl pz
  2433. 68 0.003090 2 Cl d -2
  2434. 69 0.001308 2 Cl d -1
  2435. 70 0.000723 2 Cl d 0
  2436. 71 0.001001 2 Cl d 1
  2437. 72 0.001090 2 Cl d 2
  2438. 73 0.006556 2 Cl d -2
  2439. 74 0.003121 2 Cl d -1
  2440. 75 0.002109 2 Cl d 0
  2441. 76 0.002990 2 Cl d 1
  2442. 77 0.004909 2 Cl d 2
  2443. 78 -0.001679 2 Cl d -2
  2444. 79 -0.000385 2 Cl d -1
  2445. 80 -0.000757 2 Cl d 0
  2446. 81 -0.000457 2 Cl d 1
  2447. 82 -0.001647 2 Cl d 2
  2448. 83 0.000441 2 Cl f -3
  2449. 84 0.000605 2 Cl f -2
  2450. 85 0.000168 2 Cl f -1
  2451. 86 0.000255 2 Cl f 0
  2452. 87 0.000125 2 Cl f 1
  2453. 88 0.000188 2 Cl f 2
  2454. 89 0.000643 2 Cl f 3
  2455. 90 0.000417 2 Cl f -3
  2456. 91 0.000210 2 Cl f -2
  2457. 92 0.000203 2 Cl f -1
  2458. 93 0.000019 2 Cl f 0
  2459. 94 0.000075 2 Cl f 1
  2460. 95 0.000017 2 Cl f 2
  2461. 96 -0.000014 2 Cl f 3
  2462. 97 1.000072 3 Cl s
  2463. 98 0.937907 3 Cl s
  2464. 99 0.589732 3 Cl s
  2465. 100 0.097046 3 Cl s
  2466. 101 0.336649 3 Cl s
  2467. 102 -0.012604 3 Cl s
  2468. 103 0.968571 3 Cl px
  2469. 104 0.970090 3 Cl py
  2470. 105 0.969612 3 Cl pz
  2471. 106 0.435702 3 Cl px
  2472. 107 0.523409 3 Cl py
  2473. 108 0.480593 3 Cl pz
  2474. 109 0.161100 3 Cl px
  2475. 110 0.194349 3 Cl py
  2476. 111 0.175500 3 Cl pz
  2477. 112 0.156853 3 Cl px
  2478. 113 0.235628 3 Cl py
  2479. 114 0.218762 3 Cl pz
  2480. 115 -0.001168 3 Cl px
  2481. 116 0.001683 3 Cl py
  2482. 117 0.001421 3 Cl pz
  2483. 118 0.002028 3 Cl d -2
  2484. 119 0.000777 3 Cl d -1
  2485. 120 0.000496 3 Cl d 0
  2486. 121 0.002384 3 Cl d 1
  2487. 122 0.001539 3 Cl d 2
  2488. 123 0.005545 3 Cl d -2
  2489. 124 0.002161 3 Cl d -1
  2490. 125 0.001832 3 Cl d 0
  2491. 126 0.005536 3 Cl d 1
  2492. 127 0.004628 3 Cl d 2
  2493. 128 -0.002841 3 Cl d -2
  2494. 129 -0.000923 3 Cl d -1
  2495. 130 -0.000147 3 Cl d 0
  2496. 131 -0.001143 3 Cl d 1
  2497. 132 0.000125 3 Cl d 2
  2498. 133 0.000532 3 Cl f -3
  2499. 134 0.000574 3 Cl f -2
  2500. 135 0.000049 3 Cl f -1
  2501. 136 0.000262 3 Cl f 0
  2502. 137 0.000222 3 Cl f 1
  2503. 138 0.000458 3 Cl f 2
  2504. 139 0.000331 3 Cl f 3
  2505. 140 -0.000010 3 Cl f -3
  2506. 141 0.000073 3 Cl f -2
  2507. 142 0.000058 3 Cl f -1
  2508. 143 -0.000001 3 Cl f 0
  2509. 144 0.000256 3 Cl f 1
  2510. 145 0.000215 3 Cl f 2
  2511. 146 0.000334 3 Cl f 3
  2512.  
  2513. Atom Charge Shell Charges
  2514. ----------- ------ -------------------------------------------------------
  2515. 1 C 6 3.07 0.98 0.50 0.11 0.33 0.04 0.27 0.58 0.18 0.01 0.01 0.07 -0.01 0.00 0.01
  2516. 2 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2517. 3 Cl 17 8.47 1.00 0.94 0.59 0.10 0.34 -0.01 2.91 1.44 0.53 0.61 0.00 0.01 0.02 -0.00 0.00 0.00
  2518.  
  2519. Mulliken analysis of the spin density
  2520. -------------------------------------
  2521.  
  2522. Bfn. Population Atom+Function
  2523. ---------------------------------
  2524. 1 -0.000000 1 C s
  2525. 2 -0.000000 1 C s
  2526. 3 -0.000000 1 C s
  2527. 4 0.000000 1 C s
  2528. 5 0.000000 1 C s
  2529. 6 -0.000000 1 C px
  2530. 7 0.000000 1 C py
  2531. 8 0.000000 1 C pz
  2532. 9 0.000000 1 C px
  2533. 10 -0.000000 1 C py
  2534. 11 0.000000 1 C pz
  2535. 12 0.000000 1 C px
  2536. 13 -0.000000 1 C py
  2537. 14 0.000000 1 C pz
  2538. 15 0.000000 1 C px
  2539. 16 -0.000000 1 C py
  2540. 17 0.000000 1 C pz
  2541. 18 -0.000000 1 C d -2
  2542. 19 0.000000 1 C d -1
  2543. 20 -0.000000 1 C d 0
  2544. 21 0.000000 1 C d 1
  2545. 22 0.000000 1 C d 2
  2546. 23 0.000000 1 C d -2
  2547. 24 -0.000000 1 C d -1
  2548. 25 0.000000 1 C d 0
  2549. 26 -0.000000 1 C d 1
  2550. 27 0.000000 1 C d 2
  2551. 28 -0.000000 1 C d -2
  2552. 29 -0.000000 1 C d -1
  2553. 30 0.000000 1 C d 0
  2554. 31 -0.000000 1 C d 1
  2555. 32 0.000000 1 C d 2
  2556. 33 0.000000 1 C f -3
  2557. 34 0.000000 1 C f -2
  2558. 35 -0.000000 1 C f -1
  2559. 36 0.000000 1 C f 0
  2560. 37 0.000000 1 C f 1
  2561. 38 0.000000 1 C f 2
  2562. 39 -0.000000 1 C f 3
  2563. 40 0.000000 1 C f -3
  2564. 41 -0.000000 1 C f -2
  2565. 42 0.000000 1 C f -1
  2566. 43 0.000000 1 C f 0
  2567. 44 -0.000000 1 C f 1
  2568. 45 0.000000 1 C f 2
  2569. 46 -0.000000 1 C f 3
  2570. 47 0.000000 2 Cl s
  2571. 48 -0.000000 2 Cl s
  2572. 49 -0.000000 2 Cl s
  2573. 50 -0.000000 2 Cl s
  2574. 51 0.000000 2 Cl s
  2575. 52 -0.000000 2 Cl s
  2576. 53 0.000000 2 Cl px
  2577. 54 -0.000000 2 Cl py
  2578. 55 -0.000000 2 Cl pz
  2579. 56 -0.000000 2 Cl px
  2580. 57 -0.000000 2 Cl py
  2581. 58 0.000000 2 Cl pz
  2582. 59 -0.000000 2 Cl px
  2583. 60 0.000000 2 Cl py
  2584. 61 0.000000 2 Cl pz
  2585. 62 -0.000000 2 Cl px
  2586. 63 -0.000000 2 Cl py
  2587. 64 -0.000000 2 Cl pz
  2588. 65 -0.000000 2 Cl px
  2589. 66 -0.000000 2 Cl py
  2590. 67 -0.000000 2 Cl pz
  2591. 68 0.000000 2 Cl d -2
  2592. 69 0.000000 2 Cl d -1
  2593. 70 0.000000 2 Cl d 0
  2594. 71 -0.000000 2 Cl d 1
  2595. 72 0.000000 2 Cl d 2
  2596. 73 -0.000000 2 Cl d -2
  2597. 74 -0.000000 2 Cl d -1
  2598. 75 -0.000000 2 Cl d 0
  2599. 76 0.000000 2 Cl d 1
  2600. 77 -0.000000 2 Cl d 2
  2601. 78 -0.000000 2 Cl d -2
  2602. 79 -0.000000 2 Cl d -1
  2603. 80 -0.000000 2 Cl d 0
  2604. 81 -0.000000 2 Cl d 1
  2605. 82 -0.000000 2 Cl d 2
  2606. 83 0.000000 2 Cl f -3
  2607. 84 0.000000 2 Cl f -2
  2608. 85 -0.000000 2 Cl f -1
  2609. 86 0.000000 2 Cl f 0
  2610. 87 -0.000000 2 Cl f 1
  2611. 88 0.000000 2 Cl f 2
  2612. 89 -0.000000 2 Cl f 3
  2613. 90 0.000000 2 Cl f -3
  2614. 91 -0.000000 2 Cl f -2
  2615. 92 -0.000000 2 Cl f -1
  2616. 93 -0.000000 2 Cl f 0
  2617. 94 -0.000000 2 Cl f 1
  2618. 95 -0.000000 2 Cl f 2
  2619. 96 -0.000000 2 Cl f 3
  2620. 97 0.000000 3 Cl s
  2621. 98 0.000000 3 Cl s
  2622. 99 0.000000 3 Cl s
  2623. 100 0.000000 3 Cl s
  2624. 101 -0.000000 3 Cl s
  2625. 102 -0.000000 3 Cl s
  2626. 103 0.000000 3 Cl px
  2627. 104 0.000000 3 Cl py
  2628. 105 0.000000 3 Cl pz
  2629. 106 -0.000000 3 Cl px
  2630. 107 0.000000 3 Cl py
  2631. 108 -0.000000 3 Cl pz
  2632. 109 0.000000 3 Cl px
  2633. 110 -0.000000 3 Cl py
  2634. 111 0.000000 3 Cl pz
  2635. 112 -0.000000 3 Cl px
  2636. 113 0.000000 3 Cl py
  2637. 114 -0.000000 3 Cl pz
  2638. 115 -0.000000 3 Cl px
  2639. 116 0.000000 3 Cl py
  2640. 117 -0.000000 3 Cl pz
  2641. 118 0.000000 3 Cl d -2
  2642. 119 0.000000 3 Cl d -1
  2643. 120 0.000000 3 Cl d 0
  2644. 121 0.000000 3 Cl d 1
  2645. 122 0.000000 3 Cl d 2
  2646. 123 -0.000000 3 Cl d -2
  2647. 124 -0.000000 3 Cl d -1
  2648. 125 -0.000000 3 Cl d 0
  2649. 126 -0.000000 3 Cl d 1
  2650. 127 -0.000000 3 Cl d 2
  2651. 128 0.000000 3 Cl d -2
  2652. 129 0.000000 3 Cl d -1
  2653. 130 -0.000000 3 Cl d 0
  2654. 131 0.000000 3 Cl d 1
  2655. 132 0.000000 3 Cl d 2
  2656. 133 0.000000 3 Cl f -3
  2657. 134 0.000000 3 Cl f -2
  2658. 135 0.000000 3 Cl f -1
  2659. 136 0.000000 3 Cl f 0
  2660. 137 0.000000 3 Cl f 1
  2661. 138 -0.000000 3 Cl f 2
  2662. 139 -0.000000 3 Cl f 3
  2663. 140 -0.000000 3 Cl f -3
  2664. 141 -0.000000 3 Cl f -2
  2665. 142 -0.000000 3 Cl f -1
  2666. 143 -0.000000 3 Cl f 0
  2667. 144 -0.000000 3 Cl f 1
  2668. 145 0.000000 3 Cl f 2
  2669. 146 0.000000 3 Cl f 3
  2670.  
  2671. Atom Charge Shell Charges
  2672. ----------- ------ -------------------------------------------------------
  2673. 1 C 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00
  2674. 2 Cl 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00
  2675. 3 Cl 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00
  2676.  
  2677. Multipole analysis of the density wrt the origin
  2678. ------------------------------------------------
  2679.  
  2680. L x y z total alpha beta nuclear
  2681. - - - - ----- ----- ---- -------
  2682. 0 0 0 0 -0.000000 -20.000000 -20.000000 40.000000
  2683.  
  2684. 1 1 0 0 0.053103 0.026552 0.026552 0.000000
  2685. 1 0 1 0 -0.295498 -0.147749 -0.147749 -0.000000
  2686. 1 0 0 1 0.031685 0.015843 0.015843 0.000000
  2687.  
  2688. 2 2 0 0 -22.357981 -99.261018 -99.261018 176.164055
  2689. 2 1 1 0 0.437030 -19.194915 -19.194915 38.826860
  2690. 2 1 0 1 0.074150 -52.527137 -52.527137 105.128423
  2691. 2 0 2 0 -24.690885 -26.336599 -26.336599 27.982312
  2692. 2 0 1 1 0.260767 -11.455006 -11.455006 23.170779
  2693. 2 0 0 2 -22.437958 -42.587425 -42.587425 62.736892
  2694.  
  2695.  
  2696. Wrote molecular orbitals to ./dccsinglet.movecs
  2697.  
  2698.  
  2699. Parallel integral file used 1303 records with 0 large values
  2700.  
  2701.  
  2702. Read molecular orbitals from ./dccsinglet.movecs
  2703.  
  2704.  
  2705. Read molecular orbitals from ./dccsinglet.movecs
  2706.  
  2707.  
  2708. Schwarz integral screening summary
  2709. ----------------------------------
  2710.  
  2711. No. of atom pairs = 6
  2712. No. of shell pairs = 1081
  2713.  
  2714. Atomic screening
  2715.  
  2716. value no. value no. value no. value no.
  2717. -------- ------ -------- ------ -------- ------ -------- ------
  2718. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  2719. 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0
  2720. 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0
  2721. 1.00D-02 0 1.00D-01 0 1.00D+00 4 1.00D+01 2
  2722.  
  2723.  
  2724. Shell screening
  2725.  
  2726. value no. value no. value no. value no.
  2727. -------- ------ -------- ------ -------- ------ -------- ------
  2728. 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0
  2729. 1.00D-10 1 1.00D-09 0 1.00D-08 4 1.00D-07 7
  2730. 1.00D-06 12 1.00D-05 25 1.00D-04 27 1.00D-03 49
  2731. 1.00D-02 112 1.00D-01 558 1.00D+00 284 1.00D+01 2
  2732.  
  2733.  
  2734. NWChem Extensible Many-Electron Theory Module
  2735. ---------------------------------------------
  2736.  
  2737. ======================================================
  2738. This portion of the program was automatically
  2739. generated by a Tensor Contraction Engine (TCE).
  2740. The development of this portion of the program
  2741. and TCE was supported by US Department of Energy,
  2742. Office of Science, Office of Basic Energy Science.
  2743. TCE is a product of Battelle and PNNL.
  2744. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
  2745. ======================================================
  2746.  
  2747. General Information
  2748. -------------------
  2749. Number of processors : 1
  2750. Wavefunction type : Unrestricted Hartree-Fock
  2751. No. of electrons : 40
  2752. Alpha electrons : 20
  2753. Beta electrons : 20
  2754. No. of orbitals : 292
  2755. Alpha orbitals : 146
  2756. Beta orbitals : 146
  2757. Alpha frozen cores : 0
  2758. Beta frozen cores : 0
  2759. Alpha frozen virtuals : 0
  2760. Beta frozen virtuals : 0
  2761. Spin multiplicity : singlet
  2762. Number of AO functions : 146
  2763. Number of AO shells : 46
  2764. Use of symmetry is : off
  2765. Symmetry adaption is : off
  2766. Schwarz screening : 0.10D-09
  2767.  
  2768. Correlation Information
  2769. -----------------------
  2770. Calculation type : Coupled-cluster singles & doubles
  2771. Perturbative correction : none
  2772. Max iterations : 100
  2773. Residual threshold : 0.10D-06
  2774. T(0) DIIS level shift : 0.00D+00
  2775. L(0) DIIS level shift : 0.00D+00
  2776. T(1) DIIS level shift : 0.00D+00
  2777. L(1) DIIS level shift : 0.00D+00
  2778. T(R) DIIS level shift : 0.00D+00
  2779. T(I) DIIS level shift : 0.00D+00
  2780. CC-T/L Amplitude update : 5-th order DIIS
  2781. I/O scheme : Shared File Library
  2782. L-threshold : 0.10D-06
  2783. EOM-threshold : 0.10D-06
  2784. no EOMCCSD initial starts read in
  2785. TCE RESTART OPTIONS
  2786. READ_INT: F
  2787. WRITE_INT: F
  2788. READ_TA: F
  2789. WRITE_TA: F
  2790. READ_XA: F
  2791. WRITE_XA: F
  2792. READ_IN3: F
  2793. WRITE_IN3: F
  2794. SLICE: F
  2795. XMEM: 0
  2796. D4D5: F
  2797.  
  2798. Memory Information
  2799. ------------------
  2800. Available GA space size is 471816568 doubles
  2801. Available MA space size is 419423988 doubles
  2802.  
  2803. Maximum block size 36 doubles
  2804.  
  2805. tile_dim = 32
  2806.  
  2807. Block Spin Irrep Size Offset Alpha
  2808. -------------------------------------------------
  2809. 1 alpha a 20 doubles 0 1
  2810. 2 beta a 20 doubles 20 2
  2811. 3 alpha a 31 doubles 40 3
  2812. 4 alpha a 32 doubles 71 4
  2813. 5 alpha a 31 doubles 103 5
  2814. 6 alpha a 32 doubles 134 6
  2815. 7 beta a 31 doubles 166 7
  2816. 8 beta a 32 doubles 197 8
  2817. 9 beta a 31 doubles 229 9
  2818. 10 beta a 32 doubles 260 10
  2819.  
  2820. Global files accessible by all nodes assumed
  2821.  
  2822. Parallel file system coherency ......... OK
  2823.  
  2824. Setting fock-build task_bf : -1
  2825. maxquartet: 10000
  2826. maxeri : 129600
  2827. maxscr : 0
  2828. intacc : 0.0D+00
  2829. denscreen : T
  2830. dentol : 1.0D-06
  2831.  
  2832. 0: nuse= 1( 1.0) avail=100000000Mb (out of100000000Mb) on .
  2833.  
  2834. Integral file = ./dccsinglet.aoints.0
  2835. Record size in doubles = 65536 No. of integs per rec = 43688
  2836. Max. records in memory = 1783 Max. records in file = ********
  2837. No. of bits per label = 8 No. of bits per value = 64
  2838.  
  2839.  
  2840. #quartets = 5.827D+05 #integrals = 5.798D+07 #direct = 0.0% #cached =100.0%
  2841.  
  2842.  
  2843. Fock matrix recomputed
  2844. 1-e file size = 42632
  2845. 1-e file name = ./dccsinglet.f1
  2846. Cpu & wall time / sec 16.8 16.8
  2847.  
  2848. tce_ao2e: fast2e=1
  2849. half-transformed integrals in memory
  2850.  
  2851. 2-e (intermediate) file size = 1001894632
  2852. 2-e (intermediate) file name = ./dccsinglet.v2i
  2853. Cpu & wall time / sec 226.3 632.2
  2854.  
  2855. tce_mo2e: fast2e=1
  2856. 2-e integrals stored in memory
  2857.  
  2858. 2-e file size = 784257154
  2859. 2-e file name = ./dccsinglet.v2
  2860. Cpu & wall time / sec 319.4 2708.2
  2861. do_pt = F
  2862. do_lam_pt = F
  2863. do_cr_pt = F
  2864. do_lcr_pt = F
  2865. do_2t_pt = F
  2866. T1-number-of-tasks 8
  2867.  
  2868. t1 file size = 5040
  2869. t1 file name = ./dccsinglet.t1
  2870. t1 file handle = -2999
  2871. T2-number-of-boxes 36
  2872.  
  2873. t2 file size = 14288800
  2874. t2 file name = ./dccsinglet.t2
  2875. t2 file handle = -2997
  2876.  
  2877. CCSD iterations
  2878. -----------------------------------------------------------------
  2879. Iter Residuum Correlation Cpu Wall V2*C2
  2880. -----------------------------------------------------------------
  2881. 0:0:nga_get_common:nga_get_common: INVALID ARRAY HANDLE:: -2993
  2882. (rank:0 hostname:mbe-laptop pid:18032):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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