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  1. --invoking executable xjoda
  2.  
  3.  
  4. *************************************************************************
  5. <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
  6. <<< CCC CCC ||| CCC CCC >>>
  7. <<< CCC CCC ||| CCC CCC >>>
  8. <<< CCC CCC ||| CCC CCC >>>
  9. <<< CCC CCC ||| CCC CCC >>>
  10. <<< CCC CCC ||| CCC CCC >>>
  11. <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
  12. *************************************************************************
  13.  
  14. ****************************************************************
  15. * CFOUR Coupled-Cluster techniques for Computational Chemistry *
  16. ****************************************************************
  17.  
  18.  
  19. Department of Chemistry Institut fuer Physikalische Chemie
  20. University of Texas at Austin Universitaet Mainz
  21. Austin, TX 48792, USA D-55099 Mainz, Germany
  22.  
  23. version 1.2
  24.  
  25. vayu
  26. 公曆 20廿年 七月 廿七日 週一 九時50▒
  27. integer*8 version is running
  28.  
  29. -------------------------------------------------------------------
  30. Input from ZMAT file
  31. -------------------------------------------------------------------
  32.  
  33. hydrogen_molecule
  34. H
  35. H 1 R
  36.  
  37. R=1.41
  38.  
  39. *ACES2(CALC=CCSD,BASIS=AUG-PVQZ,CHARGE=0,PROP=DYNAMICAL
  40. SCF_CONV=10
  41. CC_PROGRAM=MRCC
  42. INPUT_MRCC=ON
  43. CC_CONV=10
  44. LINEQ_CONV=10
  45. DIFFTYPE=UNRELAXED
  46. MEMORY=14
  47. MEM_UNIT=GB)
  48.  
  49. %frequency
  50. 1
  51. 0.0856
  52.  
  53.  
  54. -------------------------------------------------------------------
  55. CFOUR Control Parameters
  56. -------------------------------------------------------------------
  57. External Internal Value Units
  58. Name Name
  59. -------------------------------------------------------------------
  60. PRINT IPRNT 0 ***
  61. CALCLEVEL ICLLVL CCSD [ 10] ***
  62. DERIV_LEV IDRLVL SECOND [ 2] ***
  63. CC_CONV ICCCNV 10D- 10 ***
  64. SCF_CONV ISCFCV 10D- 10 ***
  65. XFORM_TOL IXFTOL 10D- 11 ***
  66. CC_MAXCYC ICCCYC 50 cycles
  67. LINDEP_TOL ILINDP 8 ***
  68. RDO IRDOFM ON [ 1] ***
  69.  
  70. SCF_EXTRAPO IRPP ON [ 1] ***
  71. REFERENCE IREFNC RHF [ 0] ***
  72. CC_EXPORDER ICCEOR 5 ***
  73. TAMP_SUM IEVERY 5 ***
  74. NTOP_TAMP ITOPT2 15 ***
  75. CCORBOPT ICCORB OFF [ 0] x 0.01
  76. SCF_MAXCYC ISCFCY 150 cycles
  77. OCCUPATION IOCCU ESTIMATED BY SCF
  78. PROPS IPROPS DYN_POL [ 7] ***
  79. RELAX_DENS IRDENS ON [ 1] ***
  80.  
  81. SCF_EXPORDE IRPPOR 6 ***
  82. CC_EXTRAPOL ICCEXT DIIS [ 1] ***
  83. BRUECKNER IBRKNR OFF [ 0] ***
  84. XFIELD IXEFLD 0 x 10-6
  85. YFIELD IYEFLD 0 x 10-6
  86. ZFIELD IZEFLD 0 x 10-6
  87. SAVE_INTS ISVINT OFF [ 0] ***
  88. DROPMO IDRPMO NONE
  89. CHARGE ICHRGE 0 ***
  90. MULTIPLICTY IMULTP 1 ***
  91.  
  92. CPHF_CONVER ICPHFT 10D- 16 ***
  93. CPHF_MAXCYC ICPHFC 64 cycles
  94. INCORE INCORE OFF [ 0] ***
  95. MEMORY_SIZE IMEMSZ ********* words
  96. FILE_RECSIZ IFLREC 4096 words
  97. NON-HF INONHF OFF [ 0] ***
  98. ORBITALS IORBTP STANDARD [ 0] ***
  99.  
  100. SCF_EXPSTAR IRPPLS 8 ***
  101. LOCK_ORBOCC ILOCOC OFF [ 0] ***
  102. HBAR IHBAR OFF [ 0] ***
  103. CACHE_RECS ICHREC 10 ***
  104. GUESS IGUESS MOREAD [ 0] ***
  105. JODA_PRINT IJPRNT 0 ***
  106. GEO_METHOD INR SINGLE_POINT [ 5] ***
  107. GEO_CONV ICONTL 5 H/bohr
  108. EIGENVECTOR IVEC 1 ***
  109.  
  110. NEGEVAL IDIE ABORT [ 0] ***
  111. CURVILINEAR ICURVY OFF [ 0] ***
  112. SCALE_ON ISTCRT 0 ***
  113. GEO_MAXSTEP IMXSTP 300 millibohr
  114. VIBRATION IVIB NO [ 0] ***
  115. EVAL_HESS IRECAL 0 # of cyc.
  116. INTEGRALS INTTYP VMOL [ 1] ***
  117. FD_STEPSIZE IDISFD 0 10-4 bohr
  118. POINTS IGRDFD 0 ***
  119. CONTRACTION ICNTYP GENERAL [ 1] ***
  120.  
  121. SYMMETRY ISYM ON [ 0] ***
  122. BASIS IBASIS AUG-PVQZ [ 35] ***
  123. SPHERICAL IDFGHI ON [ 1] ***
  124. RESET_FLAGS IRESET OFF [ 0] ***
  125. PERT_ORB IPTORB STANDARD [ 0] ***
  126. GENBAS_1 IGNBS1 0 ***
  127. GENBAS_2 IGNBS2 0 ***
  128. GENBAS_3 IGNBS3 0 ***
  129. COORDINATES ICOORD INTERNAL [ 0] ***
  130. SYM_CHECK ISYMCK OVERRIDE [ 1] ***
  131.  
  132. SCF_PRINT ISCFPR 0 ***
  133. ECP IECP OFF [ 0] ***
  134. RESTART_CC ICCRES OFF [ 0] ***
  135. TRANS_INV ITRAIN USE [ 0] ***
  136. HFSTABILITY ISTABL OFF [ 0] ***
  137. ROT_EVEC ROTVEC 0 ***
  138. BRUCK_CONV IBRTOL 10D- 4 ***
  139. UNITS IUNITS ANGSTROM [ 0] ***
  140. FD_USEGROUP IFDGRP FULL [ 0] ***
  141.  
  142. FD_PROJECT IFDPRJ ON [ 0] ***
  143. FD_CALTYPE IFDCAL GRADONLY [ 0] ***
  144. VTRAN IVTRAN FULL/PARTIAL [ 0] ***
  145. HF2_FILE IHF2Fl USE [ 1] ***
  146. SUBGROUP ISUBGP DEFAULT [ 0] ***
  147. SUBGRPAXIS ISBXYZ X [ 0] ***
  148. EXCITE IEXCIT NONE [ 0] ***
  149. LINEQ_CONV IZTACN 10D- 10 cycles
  150.  
  151. TREAT_PERT ITREAT SEQUENTIAL [ 1] ***
  152. ESTATE_PROP IEXPRP OFF [ 0] ***
  153. GEO_MAXCYC IOPTCY 50 ***
  154. ABCDTYPE IABCDT STANDARD [ 0] ***
  155. AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
  156. FOCK IFOCK AO [ 1] ***
  157. ESTATE_MAXC IEXMXC 20 ***
  158. ESTATE_CONV IEXTOL 10D- 5 ***
  159. DIRECT IDIRCT OFF [ 0] ***
  160.  
  161. GAMMA_ABCD IGABCD STORE [ 0] ***
  162. LINEQ_TYPE ILTYPE DIIS [ 1] ***
  163. LINEQ_MAXCY ILMAXC 50 ***
  164. TRANGRAD IRESRM OFF [ 0] ***
  165. PSI IPSI OFF [ 0] ***
  166. GAMMA_ABCI IGABCI STORE [ 0] ***
  167. ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
  168. FC_FIELD IFINFC 0 x 10-6
  169. SD_FIELD IFINSD 0 x 10-6
  170. DIFF_TYPE IDIFTY UNRELAXED [ 1] ***
  171.  
  172. LINEQ_EXPOR ILMAXD 5 ***
  173. FINITE_PERT IFIPER 0 x 10-6
  174. ANHARMONIC IANHAR OFF [ 0] ***
  175. CC_PROGRAM ICCPRO MRCC [ 2] ***
  176. OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] ***
  177. UIJ_THRESHO IUIJTH 25 ***
  178. SCF_DAMPING IDAMP 0 x 10-3
  179. PROP_INTEGR IINTYP INTERNAL [ 0] ***
  180. ANH_SYMMETR IANHSM ABELIAN [ 0] ***
  181. ANH_ALGORIT IANALG STANDARD [ 0] ***
  182.  
  183. EOM_NONIT EOMNON OFF [ 0] ***
  184. VIB_ALGORIT IGEALG STANDARD [ 0] ***
  185. ANH_DERIVAT IANDER SECOND [ 1] ***
  186. SPINROTATIO ISRCON OFF [ 0] ***
  187. CIS_CONV ICISTL 5 ***
  188. ANH_STEPSIZ ICUBST 50000 x 10-6
  189. SPIN_FLIP ISPFLP OFF [ 0] ***
  190. GRID IGRID OFF [ 0] ***
  191.  
  192. DBOC IDBOC OFF [ 0] ***
  193. EOMFOLLOW IEOMSR ENERGY [ 0] ***
  194. T3_EXTRAPOL IT3EXT OFF [ 0] ***
  195. ESTATE_LOCK IESLOC OFF [ 0] ***
  196. UNOS IUNOS OFF [ 0] ***
  197. FREQ_ALGORI IVIALG STANDARD [ 0] ***
  198. RELATIVIST IRELAT OFF [ 0] ***
  199. FROZEN_CORE IFROCO OFF [ 0] ***
  200. EXCITATION IEXCIT 0 ***
  201. INPUT_MRCC IMRCC ON [ 1] ***
  202.  
  203. GIAO IGIAO OFF [ 1] ***
  204. EOM_NSING IEOMSI 10D- 0 ***
  205. EOM_NTRIP IEOMTR 10D- 0 ***
  206. EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
  207. DIAG_MRCC IEOMST 10D- 0 ***
  208. NEWNORM INEWNO OFF [ 0] ***
  209. TESTSUITE ITESTS OFF [ 0] ***
  210. BUFFERSIZE IBUFFS 600 ***
  211. SPINORBIT ISOCAL OFF [ 0] ***
  212. DCT IDCT OFF [ 0] ***
  213.  
  214. PARALLEL IPARAL ON [ 1] ***
  215. PARA_PRINT IPPRIN 0 ***
  216. COMM_SIZE IPSIZE *** ***
  217. PARA_INT IPINTS ON [ 1] ***
  218. RAMAN_INT IRAMIN OFF [ 0] ***
  219. RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
  220. BREIT IBREIT OFF [ 0] ***
  221. MEM_UNIT IMEMU GB [ 3] ***
  222. SPIN_ORBIT ISPORB OFF [ 0] ***
  223. GENBAS_4 IGNBS4 0 ***
  224.  
  225. SPIN_SCAL ISCSMP OFF [ 0] ***
  226. GRID_ALGO IGALGO SERIAL [ 0] ***
  227. VIBPHASE ISETPH STANDARD [ 0] ***
  228. SEQUENCE ISEQUE OFF [ 0] ***
  229. HESS_TYPE IHESTP SCF [ 0] ***
  230. CONTINUUM ICONTU NONE [ 0] ***
  231. SCF_NOSTOP ISCFST OFF [ 0] ***
  232. CONSTANT ICONST OLD [ 1] ***
  233.  
  234. EOM_MRCC IMRCCE OLD [ 0] ***
  235. EOM_ORDER IEXORD ENERGY [ 0] ***
  236. GIMIC IGIMIC OFF [ 0] ***
  237. -------------------------------------------------------------------
  238. 2 entries found in Z-matrix
  239. Job Title : hydrogen_molecule
  240. There are 1 unique internal coordinates.
  241. Of these, 0 will be optimized.
  242. User supplied Z-matrix:
  243. --------------------------------------------------------------------------------
  244. SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
  245. TO (ANGST) WRT (DEG) WRT (DEG)
  246. --------------------------------------------------------------------------------
  247. H
  248. H 1 R
  249. *Initial values for internal coordinates*
  250. Name Value
  251. R 1.4100000000
  252. --------------------------------------------------------------------------------
  253. 1 H 1 1.00783
  254. 2 H 1 1.00783
  255. Rotational constants (in cm-1):
  256. 16.8268639450 16.8268639450
  257. Rotational constants (in MHz):
  258. 504456.7609220453 504456.7609220453
  259. ********************************************************************************
  260. The full molecular point group is DXh .
  261. The largest Abelian subgroup of the full molecular point group is D2h .
  262. The computational point group is D2h .
  263. ********************************************************************************
  264. --------------------------------------------------------------------------------
  265. Analysis of internal coordinates specified by Z-matrix
  266. --------------------------------------------------------------------------------
  267. *The nuclear repulsion energy is 0.37530 a.u.
  268. *There is 1 degree of freedom within the tot. symm. molecular subspace.
  269. *Z-matrix requests optimization of 0 coordinates.
  270. *The optimization is constrained.
  271. *The following 1 parameters can have non-zero
  272. derivatives within the totally symmetric subspace:
  273. R [ 1]
  274. *The following 0 parameters are to be optimized:
  275.  
  276. *The following coordinates must be varied in an unconstrained optimization.
  277. R [ 1]
  278. --------------------------------------------------------------------------------
  279. ----------------------------------------------------------------
  280. Z-matrix Atomic Coordinates (in bohr)
  281. Symbol Number X Y Z
  282. ----------------------------------------------------------------
  283. H 1 -0.00000000 0.00000000 1.33225720
  284. H 1 0.00000000 0.00000000 -1.33225720
  285. ----------------------------------------------------------------
  286. Interatomic distance matrix (Angstroms)
  287.  
  288. H H
  289. [ 1] [ 2]
  290. H [ 1] 0.00000
  291. H [ 2] 1.41000 0.00000
  292. Rotational constants (in cm-1):
  293. 16.8268639450 0.0000000000
  294. Rotational constants (in MHz):
  295. 504456.7609220453 0.0000000000
  296. There are 92 basis functions.
  297. 0.25 seconds walltime passed
  298. --executable xjoda finished with status 0
  299. flag is 5
  300. --invoking executable xvmol
  301. Serial version of molecule started
  302.  
  303. -------------------------------------------------------------------
  304. Input from MOL file
  305. -------------------------------------------------------------------
  306. INTGRL 1 0 1 0 0 0 0 0 0
  307. *** CFOUR Program System (Release V0.1) ***
  308. hydrogen_molecule
  309. 1 3 X Y Z 0.10E-08 0 0
  310. 9999.00 3.00
  311. 1.00000000 1 4 1 1 1 1
  312. H #1 -0.000000000000 0.000000000000 1.332257197071
  313. 7 5
  314. 82.6400000000000 2.006000000000000E-003 0.000000000000000E+000
  315. 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
  316. 12.4100000000000 1.534300000000000E-002 0.000000000000000E+000
  317. 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
  318. 2.82400000000000 7.557899999999999E-002 0.000000000000000E+000
  319. 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
  320. 0.797700000000000 0.256875000000000 1.00000000000000
  321. 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
  322. 0.258100000000000 0.497368000000000 0.000000000000000E+000
  323. 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
  324. 8.989000000000000E-002 0.296133000000000 0.000000000000000E+000
  325. 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
  326. 2.363000000000000E-002 0.000000000000000E+000 0.000000000000000E+000
  327. 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
  328. 4 4
  329. 2.29200000000000 1.00000000000000 0.000000000000000E+000
  330. 0.000000000000000E+000 0.000000000000000E+000
  331. 0.838000000000000 0.000000000000000E+000 1.00000000000000
  332. 0.000000000000000E+000 0.000000000000000E+000
  333. 0.292000000000000 0.000000000000000E+000 0.000000000000000E+000
  334. 1.00000000000000 0.000000000000000E+000
  335. 8.480000000000000E-002 0.000000000000000E+000 0.000000000000000E+000
  336. 0.000000000000000E+000 1.00000000000000
  337. 3 3
  338. 2.06200000000000 1.00000000000000 0.000000000000000E+000
  339. 0.000000000000000E+000
  340. 0.662000000000000 0.000000000000000E+000 1.00000000000000
  341. 0.000000000000000E+000
  342. 0.190000000000000 0.000000000000000E+000 0.000000000000000E+000
  343. 1.00000000000000
  344. 2 2
  345. 1.39700000000000 1.00000000000000 0.000000000000000E+000
  346. 0.360000000000000 0.000000000000000E+000 1.00000000000000
  347. FINISH
  348.  
  349. -------------------------------------------------------------------
  350.  
  351. One- and two-electron integrals over symmetry-adapted AOs are calculated.
  352.  
  353. Spherical harmonics are used.
  354.  
  355. Integrals less than 0.10E-13 are neglected.
  356.  
  357. Nuclear repulsion energy : 0.3753029078 a.u.
  358. required memory for a1 array 3705696 words
  359. required memory for a2 array 2321804 words
  360. basis number: 1 55
  361. @MOLECU-I, One electron integrals required 0.00000 seconds.
  362. @TWOEL-I, 28707 integrals of symmetry type I I I I
  363. @TWOEL-I, 246636 integrals of symmetry type I J I J
  364. @TWOEL-I, 146102 integrals of symmetry type I I J J
  365. @TWOEL-I, 547150 integrals of symmetry type I J K L
  366. @TWOEL-I, Total number of 2-e integrals 968595.
  367. @MOLECU-I, Two electron integrals required 0.53000 seconds.
  368. @CHECKOUT-I, Total execution time : 0.5400 seconds.
  369. 0.50 seconds walltime passed
  370. --executable xvmol finished with status 0
  371. --invoking executable xvmol2ja
  372. @CHECKOUT-I, Total execution time : 0.0000 seconds.
  373. 0.00 seconds walltime passed
  374. --executable xvmol2ja finished with status 0
  375. --invoking executable xvscf
  376. NSOSCF 0
  377. There are 92 functions in the AO basis.
  378.  
  379. There are 8 irreducible representations.
  380.  
  381. Irrep # of functions
  382. 1 19
  383. 2 11
  384. 3 11
  385. 4 5
  386. 5 19
  387. 6 11
  388. 7 11
  389. 8 5
  390.  
  391.  
  392. Parameters for SCF calculation:
  393. SCF reference function: RHF
  394. Maximum number of iterations: 150
  395. Full symmetry point group: DXh
  396. Computational point group: D2h
  397. Initial density matrix: MOREAD
  398. SCF convergence tolerance: 10**(-10)
  399. DIIS convergence acceleration: ON
  400. Latest start for DIIS: 8
  401. DIIS order: 6
  402.  
  403. Memory information: 419746 words required.
  404. Fock matrices are constructed from AO integral file.
  405. Initialization and symmetry analysis required 0.000 seconds.
  406.  
  407. @INITGES-I, Occupancies from core Hamiltonian:
  408.  
  409. Alpha population by irrep: 1 0 0 0 0 0 0 0
  410. Beta population by irrep: 1 0 0 0 0 0 0 0
  411.  
  412.  
  413. total no. of electrons in initial guess : 0.000000000000000E+000
  414. --------------------------------------------------------------------
  415. Iteration Total Energy Largest Density Difference
  416. --------------------------------------------------------------------
  417. 0 0.375302907801333 0.0000000000D+00
  418. current occupation vector
  419. 1 0 0 0 0 0 0 0
  420. 1 0 0 0 0 0 0 0
  421. 1 -0.983639167927532 0.1017469602D+01
  422. current occupation vector
  423. 1 0 0 0 0 0 0 0
  424. 1 0 0 0 0 0 0 0
  425. 2 -1.019948506675670 0.2066621788D+00
  426. current occupation vector
  427. 1 0 0 0 0 0 0 0
  428. 1 0 0 0 0 0 0 0
  429. 3 -1.021750383026928 0.3934570340D-01
  430. current occupation vector
  431. 1 0 0 0 0 0 0 0
  432. 1 0 0 0 0 0 0 0
  433. 4 -1.021772198228480 0.5048818724D-02
  434. current occupation vector
  435. 1 0 0 0 0 0 0 0
  436. 1 0 0 0 0 0 0 0
  437. 5 -1.021772413131791 0.3839171684D-03
  438. current occupation vector
  439. 1 0 0 0 0 0 0 0
  440. 1 0 0 0 0 0 0 0
  441. 6 -1.021772414624026 0.5279957671D-04
  442. current occupation vector
  443. 1 0 0 0 0 0 0 0
  444. 1 0 0 0 0 0 0 0
  445. 7 -1.021772414632603 0.3290688026D-05
  446. current occupation vector
  447. 1 0 0 0 0 0 0 0
  448. 1 0 0 0 0 0 0 0
  449. 8 -1.021772414632661 0.3090922829D-06
  450. current occupation vector
  451. 1 0 0 0 0 0 0 0
  452. 1 0 0 0 0 0 0 0
  453. 9 -1.021772414632655 0.4015683000D-07
  454. current occupation vector
  455. 1 0 0 0 0 0 0 0
  456. 1 0 0 0 0 0 0 0
  457. 10 -1.021772414632648 0.3400774586D-08
  458. current occupation vector
  459. 1 0 0 0 0 0 0 0
  460. 1 0 0 0 0 0 0 0
  461. 11 -1.021772414632658 0.1330784927D-09
  462. current occupation vector
  463. 1 0 0 0 0 0 0 0
  464. 1 0 0 0 0 0 0 0
  465.  
  466. SCF has converged.
  467.  
  468. save density matrix on hard disk
  469. total electron number: 2.00000000000001
  470. E(SCF)= -1.021772414632651 0.1945255068D-10
  471.  
  472. Eigenvector printing suppressed.
  473.  
  474. @PUTMOS-I, Writing converged MOs to NEWMOS.
  475. @PUTMOS-I, Symmetry 1 Full 4 Partial 3
  476. @PUTMOS-I, Symmetry 2 Full 2 Partial 3
  477. @PUTMOS-I, Symmetry 3 Full 2 Partial 3
  478. @PUTMOS-I, Symmetry 4 Full 1 Partial 1
  479. @PUTMOS-I, Symmetry 5 Full 4 Partial 3
  480. @PUTMOS-I, Symmetry 6 Full 2 Partial 3
  481. @PUTMOS-I, Symmetry 7 Full 2 Partial 3
  482. @PUTMOS-I, Symmetry 8 Full 1 Partial 1
  483.  
  484.  
  485.  
  486. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV)
  487.  
  488. MO # E(hartree) E(eV) FULLSYM COMPSYM
  489. ---- -------------------- -------------------- ------- ---------
  490. 1 1 -0.4530186520 -12.3272644158 SGg+ Ag (1)
  491. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
  492. 2 47 0.0219886142 0.5983406219 SGu+ B1u (5)
  493. 3 2 0.0527063569 1.4342129081 SGg+ Ag (1)
  494. 4 48 0.0885106587 2.4084975059 SGu+ B1u (5)
  495. 5 20 0.1615069615 4.3948279196 PIu B2u (2)
  496. 6 31 0.1615069615 4.3948279196 PIu B3u (3)
  497. 7 3 0.2321399241 6.3168485751 SGg+ Ag (1)
  498. 8 77 0.2365966501 6.4381222566 PIg B2g (7)
  499. 9 66 0.2365966501 6.4381222566 PIg B3g (6)
  500. 10 49 0.2750942671 7.4856956891 SGu+ B1u (5)
  501. 11 4 0.3689235545 10.0389204421 SGg+ Ag (1)
  502. 12 50 0.5274137303 14.3516574481 SGu+ B1u (5)
  503. 13 42 0.5761658008 15.6782687506 DEg B1g (4)
  504. 14 5 0.5761658008 15.6782687506 DEg Ag (1)
  505. 15 67 0.6576207298 17.8947700876 PIg B3g (6)
  506. 16 78 0.6576207298 17.8947700876 PIg B2g (7)
  507. 17 6 0.6593420175 17.9416087057 SGg+ Ag (1)
  508. 18 21 0.6665709226 18.1383172169 PIu B2u (2)
  509. 19 32 0.6665709226 18.1383172169 PIu B3u (3)
  510. 20 88 0.7456582493 20.2903928205 DEu Au (8)
  511. 21 51 0.7456582493 20.2903928205 DEu B1u (5)
  512. 22 52 0.7468431294 20.3226350473 SGu+ B1u (5)
  513. 23 22 0.7734366032 21.0462802710 PIu B2u (2)
  514. 24 33 0.7734366032 21.0462802710 PIu B3u (3)
  515. 25 7 1.0294536469 28.0128583106 SGg+ Ag (1)
  516. 26 68 1.1569451472 31.4820784597 PIg B3g (6)
  517. 27 79 1.1569451472 31.4820784597 PIg B2g (7)
  518. 28 53 1.4123004032 38.4306483408 SGu+ B1u (5)
  519. 29 8 1.4461807915 39.3525805895 SGg+ Ag (1)
  520. 30 23 1.4729898119 40.0820911353 PHu B2u (2)
  521. 31 34 1.4729898119 40.0820911353 PHu B3u (3)
  522. 32 43 1.6394194069 44.6108707237 DEg B1g (4)
  523. 33 9 1.6394194069 44.6108707237 DEg Ag (1)
  524. 34 80 1.7416596846 47.3929701595 PHg B2g (7)
  525. 35 69 1.7416596846 47.3929701595 PHg B3g (6)
  526. 36 70 1.7579888142 47.8373083734 PIg B3g (6)
  527. 37 81 1.7579888142 47.8373083734 PIg B2g (7)
  528. 38 54 1.7988435877 48.9490232967 SGu+ B1u (5)
  529. 39 10 1.9477989077 53.0023036799 SGg+ Ag (1)
  530. 40 24 1.9920543901 54.2065565996 PIu B2u (2)
  531. 41 35 1.9920543901 54.2065565996 PIu B3u (3)
  532. 42 55 2.0182525057 54.9194435776 DEu B1u (5)
  533. 43 89 2.0182525057 54.9194435776 DEu Au (8)
  534. 44 56 2.1305900029 57.9763023319 SGu+ B1u (5)
  535. 45 25 2.3819953434 64.8173895450 PIu B2u (2)
  536. 46 36 2.3819953434 64.8173895450 PIu B3u (3)
  537. 47 44 2.4060314342 65.4714448371 DEg B1g (4)
  538. 48 11 2.4060314342 65.4714448371 DEg Ag (1)
  539. 49 12 2.4807220135 67.5038788600 SGg+ Ag (1)
  540. 50 26 2.6674664919 72.5854545368 PIu B2u (2)
  541. 51 37 2.6674664919 72.5854545368 PIu B3u (3)
  542. 52 90 2.6703525756 72.6639888674 DEu Au (8)
  543. 53 57 2.6703525756 72.6639888674 DEu B1u (5)
  544. 54 71 2.8663776974 77.9981036956 PIg B3g (6)
  545. 55 82 2.8663776974 77.9981036956 PIg B2g (7)
  546. 56 58 3.0515044241 83.0356581101 SGu+ B1u (5)
  547. 57 13 3.5437196775 96.4295162924 SGg+ Ag (1)
  548. 58 72 3.6152550645 98.3760931653 PIg B3g (6)
  549. 59 83 3.6152550645 98.3760931653 PIg B2g (7)
  550. 60 59 4.3041378690 117.1215475671 SGu+ B1u (5)
  551. 61 38 6.1834233483 168.2595060504 PIu B3u (3)
  552. 62 27 6.1834233483 168.2595060504 PIu B2u (2)
  553. 63 14 6.2765800891 170.7944298790 SGg+ Ag (1)
  554. 64 45 6.4217744958 174.7453706078 DEg B1g (4)
  555. 65 15 6.4217744958 174.7453706078 DEg Ag (1)
  556. 66 39 6.5246754792 177.5454487616 PHu B3u (3)
  557. 67 28 6.5246754792 177.5454487616 PHu B2u (2)
  558. 68 73 6.6163898568 180.0411238936 PHg B3g (6)
  559. 69 84 6.6163898568 180.0411238936 PHg B2g (7)
  560. 70 60 6.8781343398 187.1635534828 DEu B1u (5)
  561. 71 91 6.8781343398 187.1635534828 DEu Au (8)
  562. 72 74 7.3601403916 200.2796051624 PIg B3g (6)
  563. 73 85 7.3601403916 200.2796051624 PIg B2g (7)
  564. 74 61 7.4117271838 201.6833531650 SGu+ B1u (5)
  565. 75 16 7.6376868807 207.8320292043 SGg+ Ag (1)
  566. 76 62 7.6504111984 208.1782754973 SGu+ B1u (5)
  567. 77 29 7.9219214322 215.5664446811 PIu B2u (2)
  568. 78 40 7.9219214322 215.5664446811 PIu B3u (3)
  569. 79 17 8.3638867979 227.5929338825 DEg Ag (1)
  570. 80 46 8.3638867979 227.5929338825 DEg B1g (4)
  571. 81 75 8.3746109843 227.8847538337 PIg B3g (6)
  572. 82 86 8.3746109843 227.8847538337 PIg B2g (7)
  573. 83 18 8.3768082888 227.9445455283 SGg+ Ag (1)
  574. 84 92 8.4851123174 230.8916480207 DEu Au (8)
  575. 85 63 8.4851123174 230.8916480207 DEu B1u (5)
  576. 86 41 8.5317679140 232.1612113668 PIu B3u (3)
  577. 87 30 8.5317679140 232.1612113668 PIu B2u (2)
  578. 88 87 9.0721681051 246.8662483839 PIg B2g (7)
  579. 89 76 9.0721681051 246.8662483839 PIg B3g (6)
  580. 90 64 9.1310141713 248.4675312783 SGu+ B1u (5)
  581. 91 19 9.5467564548 259.7804541235 SGg+ Ag (1)
  582. 92 65 10.4030991217 283.0827231147 SGu+ B1u (5)
  583.  
  584.  
  585. VSCF finished.
  586.  
  587. @CHECKOUT-I, Total execution time : 0.1000 seconds.
  588. 0.00 seconds walltime passed
  589. --executable xvscf finished with status 0
  590. --invoking executable xvtran
  591. Full RHF integral transformation
  592. Transformation of IIII integrals :
  593. 1 pass through the AO integral file was required.
  594. 28707 AO integrals were read.
  595. 43618 MO integrals were written to HF2.
  596. Transformation of IIJJ integrals :
  597. 1 pass through the AO integral file was required.
  598. 146102 AO integrals were read.
  599. 179112 MO integrals were written to HF2.
  600. Transformation of IJIJ integrals :
  601. 1 pass through the AO integral file was required.
  602. 246636 AO integrals were read.
  603. 301096 MO integrals were written to HF2.
  604. Transformation of IJKL integrals :
  605. 1 pass through the AO integral file was required.
  606. 547150 AO integrals were read.
  607. 602279 MO integrals were written to HF2.
  608. Summary of active molecular orbitals:
  609. ------------------------------------------------------------------------
  610.  
  611. Index Eigenvalue Symmetry Index Eigenvalue Symmetry
  612. ------------------------------------------------------------------------
  613. 1 -0.4530187 1 47 0.0219886 5
  614. 2 0.0527064 1 48 0.0885107 5
  615. 3 0.2321399 1 49 0.2750943 5
  616. 4 0.3689236 1 50 0.5274137 5
  617. 5 0.5761658 1 51 0.7456582 5
  618. 6 0.6593420 1 52 0.7468431 5
  619. 7 1.0294536 1 53 1.4123004 5
  620. 8 1.4461808 1 54 1.7988436 5
  621. 9 1.6394194 1 55 2.0182525 5
  622. 10 1.9477989 1 56 2.1305900 5
  623. 11 2.4060314 1 57 2.6703526 5
  624. 12 2.4807220 1 58 3.0515044 5
  625. 13 3.5437197 1 59 4.3041379 5
  626. 14 6.2765801 1 60 6.8781343 5
  627. 15 6.4217745 1 61 7.4117272 5
  628. 16 7.6376869 1 62 7.6504112 5
  629. 17 8.3638868 1 63 8.4851123 5
  630. 18 8.3768083 1 64 9.1310142 5
  631. 19 9.5467565 1 65 10.4030991 5
  632. 20 0.1615070 2 66 0.2365967 6
  633. 21 0.6665709 2 67 0.6576207 6
  634. 22 0.7734366 2 68 1.1569451 6
  635. 23 1.4729898 2 69 1.7416597 6
  636. 24 1.9920544 2 70 1.7579888 6
  637. 25 2.3819953 2 71 2.8663777 6
  638. 26 2.6674665 2 72 3.6152551 6
  639. 27 6.1834233 2 73 6.6163899 6
  640. 28 6.5246755 2 74 7.3601404 6
  641. 29 7.9219214 2 75 8.3746110 6
  642. 30 8.5317679 2 76 9.0721681 6
  643. 31 0.1615070 3 77 0.2365967 7
  644. 32 0.6665709 3 78 0.6576207 7
  645. 33 0.7734366 3 79 1.1569451 7
  646. 34 1.4729898 3 80 1.7416597 7
  647. 35 1.9920544 3 81 1.7579888 7
  648. 36 2.3819953 3 82 2.8663777 7
  649. 37 2.6674665 3 83 3.6152551 7
  650. 38 6.1834233 3 84 6.6163899 7
  651. 39 6.5246755 3 85 7.3601404 7
  652. 40 7.9219214 3 86 8.3746110 7
  653. 41 8.5317679 3 87 9.0721681 7
  654. 42 0.5761658 4 88 0.7456582 8
  655. 43 1.6394194 4 89 2.0182525 8
  656. 44 2.4060314 4 90 2.6703526 8
  657. 45 6.4217745 4 91 6.8781343 8
  658. 46 8.3638868 4 92 8.4851123 8
  659. ------------------------------------------------------------------------
  660. @CHECKOUT-I, Total execution time : 0.0900 seconds.
  661. 0.00 seconds walltime passed
  662. --executable xvtran finished with status 0
  663. --invoking executable xintprc
  664. Processing integrals for CCSD calculation.
  665. @GMOIAA-I, Processing MO integrals for spin case AA.
  666. @GMOIAA-I, Generation of integral list completed.
  667. TYPE NUMBER
  668. ---- --------
  669. PPPP 1076871
  670. PPPH 47949
  671. PPHH 617
  672. PHPH 649
  673. PHHH 18
  674. HHHH 1
  675.  
  676. TOTAL 1126105
  677.  
  678. @FORMT2-I, Second-order MP correlation energies:
  679. ----------------------------------------------
  680. E(SCF) = -1.021772414633 a.u.
  681. E2(AA) = 0.000000000000 a.u.
  682. E2(AB) = -0.040012795462 a.u.
  683. E2(TOT) = -0.040012795462 a.u.
  684. Total MP2 energy = -1.061785210095 a.u.
  685. ----------------------------------------------
  686. Largest T2 amplitudes for spin case AB:
  687. _ _ _ _ _ _
  688. i j a b i j a b i j a b
  689. -----------------------------------------------------------------------------
  690. [ 1 1 47 47]-0.05659 [ 1 1 48 47]-0.05118 [ 1 1 47 48]-0.05118
  691. [ 1 1 48 48]-0.04712 [ 1 1 49 47]-0.02885 [ 1 1 47 49]-0.02885
  692. [ 1 1 49 48]-0.02767 [ 1 1 48 49]-0.02767 [ 1 1 47 50]-0.02448
  693. [ 1 1 50 47]-0.02448 [ 1 1 48 50]-0.02432 [ 1 1 50 48]-0.02432
  694. [ 1 1 4 4]-0.02109 [ 1 1 32 32]-0.02005 [ 1 1 21 21]-0.02005
  695. -----------------------------------------------------------------------------
  696. Norm of T2AB vector ( 1219 symmetry allowed elements): 0.1572869136.
  697. -----------------------------------------------------------------------------
  698. @CHECKOUT-I, Total execution time : 0.0700 seconds.
  699. 0.25 seconds walltime passed
  700. --executable xintprc finished with status 0
  701. --invoking executable xint
  702. iordera 1 2 3
  703. 4 5 6
  704. 7 8 9
  705. 10 11 12
  706. 13 14 15
  707. 16 17 18
  708. 19 20 21
  709. 22 23 24
  710. 25 26 27
  711. 28 29 30
  712. 31 32 33
  713. 34 35 36
  714. 37 38 39
  715. 40 41 42
  716. 43 44 45
  717. 46 47 48
  718. 49 50 51
  719. 52 53 54
  720. 55 56 57
  721. 58 59 60
  722. 61 62 63
  723. 64 65 66
  724. 67 68 69
  725. 70 71 72
  726. 73 74 75
  727. 76 77 78
  728. 79 80 81
  729. 82 83 84
  730. 85 86 87
  731. 88 89 90
  732. 91 92
  733. iorderb 1 2 3
  734. 4 5 6
  735. 7 8 9
  736. 10 11 12
  737. 13 14 15
  738. 16 17 18
  739. 19 20 21
  740. 22 23 24
  741. 25 26 27
  742. 28 29 30
  743. 31 32 33
  744. 34 35 36
  745. 37 38 39
  746. 40 41 42
  747. 43 44 45
  748. 46 47 48
  749. 49 50 51
  750. 52 53 54
  751. 55 56 57
  752. 58 59 60
  753. 61 62 63
  754. 64 65 66
  755. 67 68 69
  756. 70 71 72
  757. 73 74 75
  758. 76 77 78
  759. 79 80 81
  760. 82 83 84
  761. 85 86 87
  762. 88 89 90
  763. 91 92
  764. 2 0 1
  765. 0 0 0
  766. 0 0 0
  767. 0 1 0
  768. 0 0 0
  769. 0 0 0
  770. integrals
  771. list 13 1 1
  772. 1
  773. list 13 0 0
  774. 0
  775. list 13 0 0
  776. 0
  777. list 13 0 0
  778. 0
  779. list 13 0 0
  780. 0
  781. list 13 0 0
  782. 0
  783. list 13 0 0
  784. 0
  785. list 13 0 0
  786. 0
  787. list 10 18 18
  788. 1
  789. list 10 0 11
  790. 0
  791. list 10 0 11
  792. 0
  793. list 10 0 5
  794. 0
  795. list 10 0 19
  796. 0
  797. list 10 0 11
  798. 0
  799. list 10 0 11
  800. 0
  801. list 10 0 5
  802. 0
  803. list 16 1219 1
  804. 1219
  805. list 16 0 0
  806. 1034
  807. list 16 0 0
  808. 1034
  809. list 16 0 0
  810. 854
  811. list 16 0 0
  812. 1218
  813. list 16 0 0
  814. 1034
  815. list 16 0 0
  816. 1034
  817. list 16 0 0
  818. 854
  819. list 25 324 18
  820. 18
  821. list 25 121 11
  822. 11
  823. list 25 121 11
  824. 11
  825. list 25 25 5
  826. 5
  827. list 25 361 19
  828. 19
  829. list 25 121 11
  830. 11
  831. list 25 121 11
  832. 11
  833. list 25 25 5
  834. 5
  835. list 30 21942 18
  836. 1219
  837. list 30 11374 11
  838. 1034
  839. list 30 11374 11
  840. 1034
  841. list 30 4270 5
  842. 854
  843. list 30 23142 19
  844. 1218
  845. list 30 11374 11
  846. 1034
  847. list 30 11374 11
  848. 1034
  849. list 30 4270 5
  850. 854
  851. list 233 1485961 1219
  852. 1219
  853. list 233 1069156 1034
  854. 1034
  855. list 233 1069156 1034
  856. 1034
  857. list 233 729316 854
  858. 854
  859. list 233 1483524 1218
  860. 1218
  861. list 233 1069156 1034
  862. 1034
  863. list 233 1069156 1034
  864. 1034
  865. list 233 729316 854
  866. 854
  867. 2837304924527 2837304924528 2837304925747
  868. 2837304925765 2837304925766 2837304925858
  869. 2837304925950
  870. 2837304924527 0 0
  871. [ 1] -0.9440567
  872. 2837304924527 0 0
  873. [ 1] -0.9440567
  874. scf energy -1.02177241463266 0.375302907801333
  875. 2837304924527 2837304924527 2837304924527
  876. [ 1] -0.9440567
  877. escf- ... 0.375302907801617
  878. escf- ... -1.88811334095569 0.491038018521418
  879. itot is 0
  880. using old mrcc fort.57
  881. fort.56
  882. 2 1 0 0 1 3 0 1 0 1 1 1 0 0 0 11 0 0 0.08560 0 13351
  883. ex.lev,nsing,ntrip, rest,CC/CI, dens,conver, symm, diag, CS ,spatial, HF ,ndoub,nacto,nactv, tol ,maxex, sacc, freq, dboc, mem
  884. @CHECKOUT-I, Total execution time : 5.8700 seconds.
  885. 9.50 seconds walltime passed
  886. --executable xint finished with status 0
  887. --invoking executable dmrcc
  888. **********************************************************************
  889. MRCC program system
  890. **********************************************************************
  891.  
  892. Written by
  893. Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
  894. Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
  895. Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
  896. Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz
  897.  
  898. Department of Physical Chemistry and Materials Science
  899. Budapest University of Technology and Economics
  900. Budapest P.O.Box 91, H-1521 Hungary
  901.  
  902. www.mrcc.hu
  903.  
  904. Release date: February 22, 2020
  905.  
  906. ************************ 2020-07-27 09:51:02 *************************
  907. Executing goldstone...
  908.  
  909. Generation of CC equations in terms of H and T...
  910. Generation of antisymmetrized Goldstone diagrams...
  911. Number of diagrams in T^1 equations: 14
  912. Number of diagrams in T^2 equations: 31
  913. Translation of diagrams to factorized equations...
  914. Optimizing intermediate calculation...
  915. Optimizing right-hand EOMCC calculation...
  916. Optimizing left-hand EOMCC calculation...
  917. Optimizing density-matrix calculation...
  918. Optimizing perturbed lambda equations...
  919. Optimizing perturbed density calculation...
  920. Number of floating-point operations per iteration step: 1.1834E+07
  921. Probable CPU time per iteration step (hours): 0.00
  922. Required memory (Mbytes): 8917.8
  923. Number of intermediates: 227
  924. Number of intermediates to be stored: 82
  925. Length of intermediate file (Mbytes): 144.3
  926.  
  927. ************************ 2020-07-27 09:51:02 *************************
  928. Executing xmrcc...
  929.  
  930. **********************************************************************
  931. CC( 2 ) calculation
  932.  
  933.  
  934. Allocation of8917.8 Mbytes of memory...
  935. Number of spinorbitals: 184
  936. Number of alpha electrons: 1
  937. Number of beta electrons: 1
  938. Spin multiplicity: 1
  939. z-component of spin: 0.0
  940. Spatial symmetry: 1
  941. Convergence criterion: 1.0E-11
  942. Construction of occupation graphs...
  943. Number of 0 -fold excitations: 1
  944. Number of 1 -fold excitations: 36
  945. Number of 2 -fold excitations: 1219
  946. Total number of configurations: 1256
  947. Calculation of coupling coefficients...
  948. Length of intermediate file (Mbytes): 107.2
  949.  
  950. ======================================================================
  951.  
  952. ======================================================================
  953.  
  954.  
  955.  
  956. Memory requirements /Mbyte/:
  957. Minimal Optimal
  958. Real*8: 70.9502 550.2375
  959. Integer: 6.6361
  960. Total: 77.5863 556.8736
  961.  
  962.  
  963. ************************ 2020-07-27 09:51:03 *************************
  964. Executing mrcc...
  965.  
  966. **********************************************************************
  967. CCSD analytic second derivative calculation
  968.  
  969.  
  970. OpenMP parallel version is running.
  971. Number of CPU cores: 6
  972. Allocation of 550.2 Mbytes of memory...
  973. Number of spinorbitals: 184
  974. Number of alpha electrons: 1
  975. Number of beta electrons: 1
  976. Spin multiplicity: 1
  977. z-component of spin: 0.0
  978. Spatial symmetry: 1
  979. Convergence criterion: 1.0E-11
  980. Construction of occupation graphs...
  981. Number of 0-fold excitations: 1
  982. Number of 1-fold excitations: 36
  983. Number of 2-fold excitations: 1219
  984. Total number of determinants: 1256
  985. Calculation of coupling coefficients...
  986. Initial cluster amplitudes are generated.
  987. Length of intermediate file (Mbytes): 107.2
  988. Reading integral list from unit 55...
  989. Sorting integrals...
  990. Energy of reference determinant [au]: -1.021772414633
  991. Calculation of diagonal elements of Hamiltonian...
  992. Calculation of MP denominators...
  993.  
  994. Starting CC iteration...
  995. ======================================================================
  996. Norm of residual vector: 0.31843729
  997. CPU time [min]: 0.265 Wall time [min]: 0.178
  998.  
  999. Iteration 1 CC energy: -1.06178521 Energy decrease: 0.04001280
  1000. ======================================================================
  1001. Norm of residual vector: 0.10466233
  1002. CPU time [min]: 0.362 Wall time [min]: 0.212
  1003.  
  1004. Iteration 2 CC energy: -1.07292497 Energy decrease: 0.01113976
  1005. ======================================================================
  1006. Norm of residual vector: 0.03604018
  1007. CPU time [min]: 0.459 Wall time [min]: 0.245
  1008.  
  1009. Iteration 3 CC energy: -1.08035896 Energy decrease: 0.00743399
  1010. ======================================================================
  1011. Norm of residual vector: 0.00907459
  1012. CPU time [min]: 0.555 Wall time [min]: 0.279
  1013.  
  1014. Iteration 4 CC energy: -1.08022944 Energy decrease: 0.00012951
  1015. ======================================================================
  1016. Norm of residual vector: 0.00159461
  1017. CPU time [min]: 0.651 Wall time [min]: 0.312
  1018.  
  1019. Iteration 5 CC energy: -1.08040252 Energy decrease: 0.00017307
  1020. ======================================================================
  1021. Norm of residual vector: 0.00030120
  1022. CPU time [min]: 0.747 Wall time [min]: 0.346
  1023.  
  1024. Iteration 6 CC energy: -1.08037970 Energy decrease: 0.00002282
  1025. ======================================================================
  1026. Norm of residual vector: 0.00004374
  1027. CPU time [min]: 0.843 Wall time [min]: 0.379
  1028.  
  1029. Iteration 7 CC energy: -1.08037741 Energy decrease: 0.00000228
  1030. ======================================================================
  1031. Norm of residual vector: 0.00000772
  1032. CPU time [min]: 0.939 Wall time [min]: 0.413
  1033.  
  1034. Iteration 8 CC energy: -1.08037811 Energy decrease: 0.00000070
  1035. ======================================================================
  1036. Norm of residual vector: 0.00000159
  1037. CPU time [min]: 1.035 Wall time [min]: 0.446
  1038.  
  1039. Iteration 9 CC energy: -1.08037800 Energy decrease: 0.00000011
  1040. ======================================================================
  1041. Norm of residual vector: 0.00000030
  1042. CPU time [min]: 1.132 Wall time [min]: 0.480
  1043.  
  1044. Iteration 10 CC energy: -1.08037801 Energy decrease: 0.00000001
  1045. ======================================================================
  1046. Norm of residual vector: 0.00000005
  1047. CPU time [min]: 1.228 Wall time [min]: 0.513
  1048.  
  1049. Iteration 11 CC energy: -1.08037801 Energy decrease: 3.4372E-09
  1050. ======================================================================
  1051. Norm of residual vector: 0.00000001
  1052. CPU time [min]: 1.324 Wall time [min]: 0.547
  1053.  
  1054. Iteration 12 CC energy: -1.08037801 Energy decrease: 1.0506E-09
  1055. ======================================================================
  1056. Norm of residual vector: 1.6199E-09
  1057. CPU time [min]: 1.420 Wall time [min]: 0.580
  1058.  
  1059. Iteration 13 CC energy: -1.08037801 Energy decrease: 8.3447E-11
  1060. ======================================================================
  1061. Norm of residual vector: 2.9315E-10
  1062. CPU time [min]: 1.516 Wall time [min]: 0.614
  1063.  
  1064. Iteration 14 CC energy: -1.08037801 Energy decrease: 2.4915E-11
  1065. ======================================================================
  1066. Norm of residual vector: 4.9053E-11
  1067. CPU time [min]: 1.612 Wall time [min]: 0.647
  1068.  
  1069. Iteration 15 CC energy: -1.08037801 Energy decrease: 5.6890E-12
  1070. ======================================================================
  1071. Norm of residual vector: 7.6210E-12
  1072. CPU time [min]: 1.708 Wall time [min]: 0.681
  1073.  
  1074. Iteration 16 CC energy: -1.08037801 Energy decrease: 3.6326E-13
  1075. ======================================================================
  1076.  
  1077. Iteration has converged in 16 steps.
  1078.  
  1079. Final results:
  1080. Total CCSD energy [au]: -1.080378012654
  1081. Total MP2 energy [au]: -1.061785210095
  1082.  
  1083.  
  1084.  
  1085. Starting left-hand LR-CC iteration for root 1 ...
  1086. ======================================================================
  1087. Norm of residual vector: 0.31845311
  1088. CPU time [min]: 1.802 Wall time [min]: 0.706
  1089.  
  1090. Iteration 1 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1091. ======================================================================
  1092. Norm of residual vector: 0.13633246
  1093. CPU time [min]: 1.892 Wall time [min]: 0.731
  1094.  
  1095. Iteration 2 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1096. ======================================================================
  1097. Norm of residual vector: 0.03361076
  1098. CPU time [min]: 1.983 Wall time [min]: 0.756
  1099.  
  1100. Iteration 3 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1101. ======================================================================
  1102. Norm of residual vector: 0.00627376
  1103. CPU time [min]: 2.074 Wall time [min]: 0.780
  1104.  
  1105. Iteration 4 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1106. ======================================================================
  1107. Norm of residual vector: 0.00114284
  1108. CPU time [min]: 2.165 Wall time [min]: 0.805
  1109.  
  1110. Iteration 5 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1111. ======================================================================
  1112. Norm of residual vector: 0.00014605
  1113. CPU time [min]: 2.255 Wall time [min]: 0.830
  1114.  
  1115. Iteration 6 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1116. ======================================================================
  1117. Norm of residual vector: 0.00002233
  1118. CPU time [min]: 2.346 Wall time [min]: 0.854
  1119.  
  1120. Iteration 7 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1121. ======================================================================
  1122. Norm of residual vector: 0.00000380
  1123. CPU time [min]: 2.436 Wall time [min]: 0.879
  1124.  
  1125. Iteration 8 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1126. ======================================================================
  1127. Norm of residual vector: 0.00000079
  1128. CPU time [min]: 2.527 Wall time [min]: 0.904
  1129.  
  1130. Iteration 9 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1131. ======================================================================
  1132. Norm of residual vector: 0.00000018
  1133. CPU time [min]: 2.617 Wall time [min]: 0.928
  1134.  
  1135. Iteration 10 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1136. ======================================================================
  1137. Norm of residual vector: 0.00000004
  1138. CPU time [min]: 2.708 Wall time [min]: 0.953
  1139.  
  1140. Iteration 11 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1141. ======================================================================
  1142. Norm of residual vector: 0.00000001
  1143. CPU time [min]: 2.798 Wall time [min]: 0.977
  1144.  
  1145. Iteration 12 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1146. ======================================================================
  1147. Norm of residual vector: 1.5222E-09
  1148. CPU time [min]: 2.889 Wall time [min]: 1.002
  1149.  
  1150. Iteration 13 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1151. ======================================================================
  1152. Norm of residual vector: 1.6302E-10
  1153. CPU time [min]: 2.980 Wall time [min]: 1.027
  1154.  
  1155. Iteration 14 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1156. ======================================================================
  1157. Norm of residual vector: 2.3901E-11
  1158. CPU time [min]: 3.070 Wall time [min]: 1.051
  1159.  
  1160. Iteration 15 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1161. ======================================================================
  1162. Norm of residual vector: 3.3311E-12
  1163. CPU time [min]: 3.161 Wall time [min]: 1.076
  1164.  
  1165. Iteration 16 CI energy: -1.08037801 Energy decrease: 0.0000E+00
  1166. ======================================================================
  1167.  
  1168. Iteration has converged in 16 steps.
  1169.  
  1170. Final results:
  1171. Total CCSD energy [au]: -1.080378012654
  1172.  
  1173.  
  1174.  
  1175. Calculating reduced density-matrix for root 1...
  1176.  
  1177. Total energy from RDM [au]: -0.928161992158
  1178.  
  1179. ************************ 2020-07-27 09:52:07 *************************
  1180. Normal termination of mrcc.
  1181. **********************************************************************
  1182. --executable dmrcc finished with status 0
  1183. --invoking executable xdens
  1184. CCSD density and intermediates are calculated.
  1185. Unrelaxed density is calculated
  1186. enter routine DINTERF to read densities generated from external sources
  1187. two-particle density matrices
  1188. D(I,J)
  1189. 0 1 1
  1190. 1 1 1
  1191. 1 1 0
  1192. 1 1 1
  1193. 1 1 1
  1194. 1 1 19
  1195. 30 41 46
  1196. 65 76 87
  1197. 1 19 30
  1198. 41 46 65
  1199. 76 87 0
  1200. 0 0 0
  1201. 0 0 0
  1202. 0 1 1
  1203. DOO for spin 1 -7.187996652958334E-002
  1204. 1 1
  1205. @RDDIR-F, I/O Error (IOSTAT = 25) on Unit 51.
  1206. @CHECKOUT-I, Total execution time : 0.0000 seconds.
  1207. --executable xdens finished with status 1
  1208.  
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