1 2 3 ************************************************************************ 4 *************** Dalton - An Electronic Structure Program *************** 5 ************************************************************************ 6 7 This is output from DALTON (Release Dalton2013 patch 0) 8 ---------------------------------------------------------------------------- 9 NOTE: 10 11 Dalton is an experimental code for the evaluation of molecular 12 properties using (MC)SCF, DFT, CI, and CC wave functions. 13 The authors accept no responsibility for the performance of 14 the code or for the correctness of the results. 15 16 The code (in whole or part) is provided under a licence and 17 is not to be reproduced for further distribution without 18 the written permission of the authors or their representatives. 19 20 See the home page "http://daltonprogram.org" for further information. 21 22 If results obtained with this code are published, 23 the appropriate citations would be both of: 24 25 K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, 26 L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, 27 P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, 28 J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, 29 H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, 30 H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, 31 E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, 32 B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, 33 J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, 34 S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, 35 K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, 36 K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, 37 P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, 38 M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, 39 S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, 40 P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, 41 S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, 42 A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, 43 A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, 44 L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, 45 M. Ziolkowski and H. Agren. 46 The Dalton quantum chemistry program system. 47 WIREs Comput. Mol. Sci. 2013. doi: 10.1002/wcms.1172 48 49 and 50 51 Dalton, a Molecular Electronic Structure Program, 52 Release DALTON2013.0 (2013), see http://daltonprogram.org 53 ---------------------------------------------------------------------------- 54 55 Authors in alphabetical order (major contribution(s) in parenthesis): 56 57 Kestutis Aidas, Vilnius University, Lithuania (QM/MM) 58 Celestino Angeli, University of Ferrara, Italy (NEVPT2) 59 Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) 60 Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) 61 Radovan Bast, KTH Stockholm Sweden (DALTON installation and execution frameworks) 62 Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) 63 Ove Christiansen, Aarhus University, Denmark (CC module) 64 Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) 65 Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) 66 Paal Dahle, University of Oslo, Norway (Parallelization) 67 Erik K. Dalskov, UNI-C, Denmark (SOPPA) 68 Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) 69 Janus J. Eriksen, Aarhus University, Denmark (PE-MP2/SOPPA, TDA) 70 Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) 71 Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) 72 Heike Fliegl, University of Oslo, Norway (CCSD(R12)) 73 Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) 74 Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) 75 Christof Haettig, Ruhr-University Bochum, Germany (CC module) 76 Kasper Hald, Aarhus University, Denmark (CC module) 77 Asger Halkier, Aarhus University, Denmark (CC module) 78 Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) 79 Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) 80 Alf Christian Hennum, University of Oslo, Norway (Parity violation) 81 Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) 82 Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) 83 Maria Francesca Iozzi, University of Oslo, Norway (RPA) 84 Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) 85 Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) 86 Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) 87 Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) 88 Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) 89 Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) 90 Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) 91 Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) 92 Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) 93 Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) 94 Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding, QM/MM) 95 Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) 96 Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) 97 Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) 98 Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) 99 Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) 100 Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) 101 Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) 102 Patrick Norman, Linkoeping University, Sweden (Cubic response and complex response in RESPONS) 103 Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) 104 Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding, PE library, QM/MM) 105 Anders Osted, Copenhagen University, Denmark (QM/MM) 106 Martin J. Packer, University of Sheffield, UK (SOPPA) 107 Filip Pawlowski, Kazimierz Wielki University Poland (CC3) 108 Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) 109 Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) 110 Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) 111 Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) 112 Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) 113 Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) 114 Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) 115 Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) 116 Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) 117 Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) 118 Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) 119 Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) 120 Kristian Sneskov, Aarhus University, Denmark (QM/MM, PE-CC) 121 Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM) 122 K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) 123 Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) 124 Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) 125 David P. Tew, University of Bristol, England (CCSD(R12)) 126 Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) 127 David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) 128 Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) 129 -------------------------------------------------------------------------------- 130 131 Date and time (Linux) : Sun Sep 8 20:41:17 2013 132 Host name : lpqlx131.ups-tlse.fr 133 134 * Work memory size : 64000000 = 488.28 megabytes. 135 136 * Directories for basis set searches: 137 1) /home/bast/DALTON-2013.0-Source/build/test_ccsdmm_twopar_vdw 138 2) /home/bast/DALTON-2013.0-Source/build/basis 139 140 141Compilation information 142----------------------- 143 144 Who compiled | bast 145 Host | lpqlx131.ups-tlse.fr 146 System | Linux-3.8.5-201.fc18.x86_64 147 CMake generator | Unix Makefiles 148 Processor | x86_64 149 64-bit integers | OFF 150 MPI | OFF 151 Fortran compiler | /usr/bin/gfortran 152 Fortran compiler version | GNU Fortran (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 153 C compiler | /usr/bin/gcc 154 C compiler version | gcc (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 155 C++ compiler | /usr/bin/g++ 156 C++ compiler version | g++ (GCC) 4.7.2 20121109 (Red Hat 4.7.2-8) 157 Static linking | OFF 158 Last Git revision | f34203295a86316e27f9e7b44f9b6769c4a046c0 159 Configuration time | 2013-09-08 20:31:27.952056 160 161 162 Content of the .dal input file 163 ---------------------------------- 164 165**DALTON 166.RUN WAVEFUNCTION 167*QM3 168.QM3 169.THRDIP 170 1.0D-10 171.MAXDIP 172 40 173.OLDTG 174.ATMVDW 175 TWOPAR 176**INTEGRALS 177.DIPLEN 178.NUCPOT 179.NELFLD 180.THETA 181.SECMOM 182**WAVE FUNCTIONS 183.CC 184*SCF INPUT 185.THRESH 1861.0D-11 187*CC INP 188.CCSD 189.THRLEQ 190 1.0D-9 191.THRENR 192 1.0D-9 193.MAX IT 194 90 195.MXLRV 196 180 197*CCSLV 198.CCMM 199.ETOLSL 200 1.0D-8 201.TTOLSL 202 1.0D-8 203.LTOLSL 204 1.0D-8 205.MXSLIT 206 200 207.MXINIT 208 4 4 209*CCFOP 210.DIPMOM 211.NONREL 212*CCQR 213.AVANEW # This calculates beta_i = sum_j(beta_ijj 214.DIPOLE # and the dot product of beta nad the dip 215.SHGFRE 216 1 217 0.0428 218**END OF 219 220 221 Content of the .mol file 222 ---------------------------- 223 224ATOMBASIS 225QM/MM H2O(QM)+127H2O(MM) 226------------------------ 227 4 0 1 1.00D-15 228 8.0 1 Bas=3-21G 229O 0.000000 0.000000 0.000000 0 1 230 1.0 2 Bas=3-21G 231H -0.756799 0.000000 0.586007 0 2 232H 0.756799 0.000000 0.586007 0 3 233 -0.669 10 Bas=MM 234O 0.604942 -1.464902 -2.080125 1 1 235O 2.365069 -0.266593 1.169946 2 1 236O -2.759906 -0.379311 1.045437 3 1 237O 0.733903 -1.884401 2.723730 4 1 238O 2.460561 1.944952 -2.002151 5 1 239O -3.133168 -1.603974 -1.328620 6 1 240O -2.626900 2.287818 -1.724587 7 1 241O -0.660918 -3.692339 -1.551068 8 1 242O -2.868308 1.938360 2.370089 9 1 243O 3.156437 2.388549 1.959717 10 1 244 0.3345 20 Bas=MM 245H 1.560922 -1.471653 -2.033169 1 2 246H 0.332598 -0.920447 -1.341521 1 3 247H 2.261479 -1.103382 1.622925 2 2 248H 3.132239 -0.390013 0.611059 2 3 249H -3.112587 -0.718384 0.222763 3 2 250H -3.082963 -0.985077 1.712387 3 3 251H 1.246666 -1.505809 3.437785 4 2 252H 1.195918 -2.691958 2.498932 4 3 253H 2.807099 1.143747 -2.394746 5 2 254H 1.799290 1.640651 -1.380644 5 3 255H -3.059022 -2.413515 -1.833877 6 2 256H -3.287608 -0.924951 -1.985298 6 3 257H -3.317520 2.941969 -1.618379 7 2 258H -1.815685 2.765653 -1.552094 7 3 259H -1.258556 -3.490347 -0.831234 8 2 260H -0.112653 -2.912107 -1.633436 8 3 261H -3.427665 2.515559 1.850371 9 2 262H -2.796111 1.140017 1.847043 9 3 263H 2.774429 1.622566 1.531355 10 2 264H 2.506254 2.646944 2.612892 10 3 265 266 267 ******************************************************************* 268 *********** Output from DALTON general input processing *********** 269 ******************************************************************* 270 271 -------------------------------------------------------------------------------- 272 Overall default print level: 0 273 Print level for DALTON.STAT: 1 274 275 HERMIT 1- and 2-electron integral sections will be executed 276 "Old" integral transformation used (limited to max 255 basis functions) 277 Wave function sections will be executed (SIRIUS module) 278 -------------------------------------------------------------------------------- 279 280 281 Changes of defaults for *QM3 : 282 -------------------------------- 283 284 +------------------+ 285 | WORD: | CHANGE: | 286 +------------------+ 287 | QM3 | T | 288 | THDISC | 1.0D-10 | 289 | MXDIIT | 40 | 290 | OLDTG | T | 291 | PRINT | 0 | 292 +------------------+ 293 Settings for determination of induced dipoles: 294 Iterative Method is used 295 +------------------+ 296 297 298 ************************************************************************* 299 *************** Output from MM potential input processing *************** 300 ************************************************************************* 301 302 303 304 ------------------------------------------------------------------------ 305 | QM-sys type: | Systems: | Model: | Electric properties: | 306 ------------------------------------------------------------------------ 307 | 0 | [ 0; 0] | SPC_E01 | | 308 | | | | Q( 1)= -0.6690 | 309 | | | | Q( 2)= 0.3345 | 310 | | | | Q( 3)= 0.3345 | 311 | | | | Isotropic polarizability: | 312 | | | | alp( 1)= 9.7180 | 313 ------------------------------------------------------------------------ 314 315 316 ------------------------------------------------------------------------ 317 | MM-sys type: | Systems: | Model: | Electric properties: | 318 ------------------------------------------------------------------------ 319 | 1 | [ 1; 10] | SPC_E01 | Isotropic polarizability: | 320 | | | | alp( 1)= 9.7180 | 321 ------------------------------------------------------------------------ 322 323 324 325 326 **************************************************************************** 327 *************** Output of molecule and basis set information *************** 328 **************************************************************************** 329 330 331 The two title cards from your ".mol" input: 332 ------------------------------------------------------------------------ 333 1: QM/MM H2O(QM)+127H2O(MM) 334 2: ------------------------ 335 ------------------------------------------------------------------------ 336 337 Coordinates are entered in Angstrom and converted to atomic units. 338 - Conversion factor : 1 bohr = 0.52917721 A 339 340 Atomic type no. 1 341 -------------------- 342 Nuclear charge: 8.00000 343 Number of symmetry independent centers: 1 344 Number of basis sets to read; 2 345 The basis set is "3-21G" from the basis set library. 346 Basis set file used for this atomic type with Z = 8 : 347 "/home/bast/DALTON-2013.0-Source/build/basis/3-21G" 348 349 Info about the basis set file: your basis has no documentation. 350 Basis set: 3-21G 351 352 Atomic type no. 2 353 -------------------- 354 Nuclear charge: 1.00000 355 Number of symmetry independent centers: 2 356 Number of basis sets to read; 2 357 The basis set is "3-21G" from the basis set library. 358 Basis set file used for this atomic type with Z = 1 : 359 "/home/bast/DALTON-2013.0-Source/build/basis/3-21G" 360 361 Info about the basis set file: your basis has no documentation. 362 Basis set: 3-21G 363 364 Atomic type no. 3 365 -------------------- 366 Nuclear charge: -0.66900 367 Number of symmetry independent centers: 10 368 Number of basis sets to read; 2 369 This is an MM atom without basis functions. 370 371 Atomic type no. 4 372 -------------------- 373 Nuclear charge: 0.33450 374 Number of symmetry independent centers: 20 375 Number of basis sets to read; 2 376 This is an MM atom without basis functions. 377 378 379 SYMGRP: Point group information 380 ------------------------------- 381 382Point group: C1 383 384 385 Isotopic Masses 386 --------------- 387 388 O 15.994915 389 H 1.007825 390 H 1.007825 391 392 Total mass: 18.010565 amu 393 Natural abundance: 99.730 % 394 395 Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.123934 396 397 398 Atoms and basis sets 399 -------------------- 400 401 Number of atom types : 5 402 Total number of atoms: 44 403 404 label atoms charge prim cont basis 405 ---------------------------------------------------------------------- 406 O 1 8.0000 15 9 [6s3p|3s2p] 407 H 2 1.0000 3 2 [3s|2s] 408 O 10 -0.6690 0 0 Point Charge 409 H 20 0.3345 0 0 Point Charge 410 a 11 0.0000 0 0 Point Charge 411 ---------------------------------------------------------------------- 412 total: 44 10.0000 21 13 413 ---------------------------------------------------------------------- 414 415 Threshold for neglecting AO integrals: 1.00D-15 416 417 418 Cartesian Coordinates (a.u.) 419 ---------------------------- 420 421 Total number of coordinates: 132 422 O : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000 423 H : 4 x -1.4301428417 5 y 0.0000000000 6 z 1.1073927373 424 H : 7 x 1.4301428417 8 y 0.0000000000 9 z 1.1073927373 425 426 Max interatomic separation is 1.5136 Angstrom ( 2.8603 Bohr) 427 between atoms 3 and 2, "H " and "H ". 428 429 Min HX interatomic separation is 0.9572 Angstrom ( 1.8088 Bohr) 430 431 Max QM+MM interatomic separation is 8.7381 Angstrom ( 16.5126 Bohr) 432 between the QM+MM centers 33 and 24, "H " and "H ". 433 434 435 436 437 Principal moments of inertia (u*A**2) and principal axes 438 -------------------------------------------------------- 439 440 IA 0.614717 1.000000 0.000000 0.000000 441 IB 1.154453 0.000000 0.000000 1.000000 442 IC 1.769170 0.000000 1.000000 0.000000 443 444 445 Rotational constants 446 -------------------- 447 448 The molecule is planar. 449 450 A B C 451 452 822132.5951 437764.9384 285658.8058 MHz 453 27.423392 14.602267 9.528552 cm-1 454 455 456@ Nuclear repulsion energy : 9.195434983361 Hartree 457 QM3 induced dipole vector converged in 17 iterations. 458 Final norm2 of QM3 induced dipole moment vector: 0.446730942088080 459 460 461 ************************************************************************** 462 ***************** The MM/MM classical interaction energy ***************** 463 ************************************************************************** 464 465 466 ------------------------------------------------------------------------ 467 | Eelec = Sum_n,s[ (Q_n*Q_s)/|R_n - R_s| ] | -0.03220417 | 468 | Epol = - 1/2*Sum_a[ Pind_a*E^site_a ] | -0.00995104 | 469 | Evdw = Sum_a[ A_ma/|R_ma|^12 - B_ma/|R_ma|^6 ] | -0.00165340 | 470 ------------------------------------------------------------------------ 471 | E(MM/MM) = Eelec + Epol + Evdw | -0.04380861 | 472 ------------------------------------------------------------------------ 473 474 475 476 477 ************************************************************************ 478 *************** The "QM"/MM classical interaction energy *************** 479 ************************************************************************ 480 481 482 ------------------------------------------------------------------------ 483 | Eelec = Sum_n,s[ (Q_n*Q_s)/|R_n - R_s| ] | -0.02490604 | 484 | Epol = - 1/2*Sum_a[ Pind_a*E^(QMclassic)_a ] | -0.00328719 | 485 | Evdw = Sum_a[ A_ma/|R_ma|^12 - B_ma/|R_ma|^6 ] | -0.00112491 | 486 ------------------------------------------------------------------------ 487 | E("QM"/MM) = Eelec + Epol + Evdw | -0.02931814 | 488 ------------------------------------------------------------------------ 489 490 491 492 493 .---------------------------------------. 494 | Starting in Integral Section (HERMIT) | 495 `---------------------------------------' 496 497 498 499 ************************************************************************* 500 ****************** Output from HERMIT input processing ****************** 501 ************************************************************************* 502 503 504 Default print level: 1 505 506 * Nuclear model: Point charge 507 508 Calculation of one- and two-electron Hamiltonian integrals. 509 510 The following one-electron property integrals are calculated as requested: 511 - overlap integrals 512 - dipole length integrals 513 - traceless quadrupole moment integrals 514 - second moment integrals 515 - Electric field at the nuclei 516 - Potential energy at the nuclei 517 518 Center of mass (bohr): 0.000000000000 0.000000000000 0.123933711741 519 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 520 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 521 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 522 523 524 ************************************************************************ 525 ************************** Output from HERINT ************************** 526 ************************************************************************ 527 528 529 Threshold for neglecting two-electron integrals: 1.00D-15 530 Number of two-electron integrals written: 2260 ( 54.0% ) 531 Megabytes written: 0.027 532 533 >>>> Total CPU time used in HERMIT: 0.01 seconds 534 >>>> Total wall time used in HERMIT: 0.01 seconds 535 536 537 .----------------------------------. 538 | End of Integral Section (HERMIT) | 539 `----------------------------------' 540 541 542 543 .--------------------------------------------. 544 | Starting in Wave Function Section (SIRIUS) | 545 `--------------------------------------------' 546 547 548 *** Output from Huckel module : 549 550 Using EWMO model: F 551 Using EHT model: T 552 Number of Huckel orbitals each symmetry: 7 553 554 Huckel EHT eigenvalues for symmetry : 1 555 -20.705641 -1.506569 -0.731292 -0.670540 -0.616200 556 -0.292149 -0.257509 557 558 ********************************************************************** 559 *SIRIUS* a direct, restricted step, second order MCSCF program * 560 ********************************************************************** 561 562 563 Date and time (Linux) : Sun Sep 8 20:41:17 2013 564 Host name : lpqlx131.ups-tlse.fr 565 566 Title lines from ".mol" input file: 567 QM/MM H2O(QM)+127H2O(MM) 568 ------------------------ 569 570 Print level on unit LUPRI = 2 is 0 571 Print level on unit LUW4 = 2 is 5 572 573@ (Integral direct) CC calculation. 574 575@ This is a combination run starting with 576@ a restricted, closed shell Hartree-Fock calculation 577 578 579 Initial molecular orbitals are obtained according to 580 ".MOSTART EHT " input option 581 582@ QM part is embedded in an environment : 583 584@ Model: QM3 585 586 Wave function specification 587 ============================ 588 589 For the specification of the Coupled Cluster: see later. 590 591@ For the wave function of type : >>> CC <<< 592@ Number of closed shell electrons 10 593@ Number of electrons in active shells 0 594@ Total charge of the molecule 0 595 596@ Spin multiplicity and 2 M_S 1 0 597 Total number of symmetries 1 598@ Reference state symmetry 1 599 600 Orbital specifications 601 ====================== 602 Abelian symmetry species All | 1 603 --- | --- 604@ Occupied SCF orbitals 5 | 5 605 Secondary orbitals 8 | 8 606 Total number of orbitals 13 | 13 607 Number of basis functions 13 | 13 608 609 Optimization information 610 ======================== 611@ Number of configurations 1 612@ Number of orbital rotations 40 613 ------------------------------------------ 614@ Total number of variables 41 615 616 Maximum number of Fock iterations 0 617 Maximum number of DIIS iterations 60 618 Maximum number of QC-SCF iterations 60 619 Threshold for SCF convergence 1.00D-11 620 621 622 Changes of defaults for CC: 623 --------------------------- 624 625 -Quadratic response properties calculated 626 -Dipole moment calculated 627 628 629 630 >>>>> DIIS optimization of Hartree-Fock <<<<< 631 632 C1-DIIS algorithm; max error vectors = 10 633 634 Iter Total energy Solvation energy Error norm Delta(E) 635 ----------------------------------------------------------------------------- 636 (Precalculated two-electron integrals are transformed to P-supermatrix elements. 637 Threshold for discarding integrals : 1.00D-15 ) 638@ 1 -75.3897473301 0.00000000000 2.18975D+00 -7.54D+01 639 Virial theorem: -V/T = 1.996699 640@ MULPOP O -0.39; H 0.19; H 0.19; 641 ----------------------------------------------------------------------------- 642@ 2 -75.5787943288 0.00000000000 2.72416D-01 -1.89D-01 643 Virial theorem: -V/T = 2.003094 644@ MULPOP O -0.66; H 0.33; H 0.33; 645 ----------------------------------------------------------------------------- 646@ 3 -75.5851900841 0.00000000000 4.97921D-02 -6.40D-03 647 Virial theorem: -V/T = 2.001784 648@ MULPOP O -0.72; H 0.36; H 0.36; 649 ----------------------------------------------------------------------------- 650@ 4 -75.5853831338 0.00000000000 4.93248D-03 -1.93D-04 651 Virial theorem: -V/T = 2.001615 652@ MULPOP O -0.73; H 0.36; H 0.36; 653 ----------------------------------------------------------------------------- 654@ 5 -75.5853844062 0.00000000000 1.83298D-03 -1.27D-06 655 Virial theorem: -V/T = 2.001528 656@ MULPOP O -0.73; H 0.36; H 0.36; 657 ----------------------------------------------------------------------------- 658@ 6 -75.5853845837 0.00000000000 3.11639D-04 -1.78D-07 659 Virial theorem: -V/T = 2.001560 660@ MULPOP O -0.73; H 0.36; H 0.36; 661 ----------------------------------------------------------------------------- 662@ 7 -75.5853846004 0.00000000000 7.25447D-05 -1.67D-08 663 Virial theorem: -V/T = 2.001557 664@ MULPOP O -0.73; H 0.36; H 0.36; 665 ----------------------------------------------------------------------------- 666@ 8 -75.5853846015 0.00000000000 6.03983D-06 -1.14D-09 667 Virial theorem: -V/T = 2.001557 668@ MULPOP O -0.73; H 0.36; H 0.36; 669 ----------------------------------------------------------------------------- 670@ 9 -75.5853846015 0.00000000000 6.48415D-07 -3.24D-12 671 Virial theorem: -V/T = 2.001557 672@ MULPOP O -0.73; H 0.36; H 0.36; 673 ----------------------------------------------------------------------------- 674@ 10 -75.5853846015 0.00000000000 7.39715D-08 -1.42D-14 675 Virial theorem: -V/T = 2.001557 676@ MULPOP O -0.73; H 0.36; H 0.36; 677 ----------------------------------------------------------------------------- 678@ 11 -75.5853846015 0.00000000000 1.48688D-08 0.00D+00 679 Virial theorem: -V/T = 2.001557 680@ MULPOP O -0.73; H 0.36; H 0.36; 681 ----------------------------------------------------------------------------- 682@ 12 -75.5853846015 0.00000000000 7.25051D-10 0.00D+00 683 Virial theorem: -V/T = 2.001557 684@ MULPOP O -0.73; H 0.36; H 0.36; 685 ----------------------------------------------------------------------------- 686@ 13 -75.5853846015 0.00000000000 2.99923D-11 -2.84D-14 687 Virial theorem: -V/T = 2.001557 688@ MULPOP O -0.73; H 0.36; H 0.36; 689 ----------------------------------------------------------------------------- 690@ 14 -75.5853846015 0.00000000000 1.19486D-12 1.42D-14 691 692@ *** DIIS converged in 14 iterations ! 693@ Converged SCF energy, gradient: -75.585384601545 1.19D-12 694 - total time used in SIRFCK : 0.00 seconds 695 696 697 *** SCF orbital energy analysis *** 698 (incl. solvent contribution) 699 700 Only the five lowest virtual orbital energies printed in each symmetry. 701 702 Number of electrons : 10 703 Orbital occupations : 5 704 705 Sym Hartree-Fock orbital energies 706 707 1 -20.42812629 -1.32952766 -0.68568839 -0.53765979 -0.47962337 708 0.26378497 0.36216849 1.19345016 1.30881396 1.78232569 709 710 E(LUMO) : 0.26378497 au (symmetry 1) 711 - E(HOMO) : -0.47962337 au (symmetry 1) 712 ------------------------------------------ 713 gap : 0.74340834 au 714 715 >>> Writing SIRIFC interface file <<< 716 717 N( 1)_ao matrix: 718 719 Column 1 Column 2 Column 3 Column 4 720 1 -0.13537451 721 2 -0.02832233 -0.13537451 722 3 -0.02478537 -0.10017932 -0.13537451 723 4 -0.00041126 -0.00269506 -0.00258515 -0.13477223 724 5 0.00099588 0.00652626 0.00626010 0.00027891 725 6 0.00141413 0.00926712 0.00888918 0.00039604 726 7 -0.00005819 -0.00163856 -0.00518309 -0.06695132 727 8 0.00014090 0.00396786 0.01255115 0.00026348 728 9 0.00020008 0.00563426 0.01782233 0.00037414 729 10 -0.00303927 -0.01996228 -0.04162965 0.01971518 730 11 -0.00821009 -0.03982319 -0.07606248 0.01116270 731 12 -0.00306543 -0.02085325 -0.04470314 -0.02123082 732 13 -0.00822686 -0.04041453 -0.07908248 -0.01345907 733 734 Column 5 Column 6 Column 7 Column 8 735 5 -0.13533244 736 6 -0.00095903 -0.13601886 737 7 0.00026348 0.00037414 -0.13226138 738 8 -0.06748055 -0.00090600 0.00144164 -0.13515706 739 9 -0.00090600 -0.06812901 0.00204709 -0.00495715 740 10 0.00080332 -0.01438210 0.04961181 0.00165634 741 11 0.00254196 -0.00584684 0.03905825 0.00804924 742 12 0.00090344 -0.01486777 -0.05477189 0.00204739 743 13 0.00264247 -0.00582446 -0.04768566 0.00904657 744 745 Column 9 Column 10 Column 11 Column 12 746 9 -0.13870508 747 10 -0.03659325 -0.10621817 748 11 -0.02138783 -0.06860621 -0.10621817 749 12 -0.03884922 -0.00325380 -0.02180847 -0.11622978 750 13 -0.02118546 -0.02053308 -0.05394976 -0.07507269 751 752 Column 13 753 13 -0.11622969 754 ==== End of matrix output ==== 755 756 N( 2)_ao matrix: 757 758 Column 1 Column 2 Column 3 Column 4 759 1 0.05988810 760 2 0.01252947 0.05988810 761 3 0.01096476 0.04431816 0.05988810 762 4 0.00036750 0.00240828 0.00231007 0.05984753 763 5 -0.00034648 -0.00227055 -0.00217795 -0.00019600 764 6 -0.00047868 -0.00313689 -0.00300896 -0.00027079 765 7 0.00005200 0.00146420 0.00463156 0.02983186 766 8 -0.00004902 -0.00138046 -0.00436668 -0.00018516 767 9 -0.00006773 -0.00190718 -0.00603281 -0.00025581 768 10 0.00134238 0.00877316 0.01827016 -0.00853760 769 11 0.00363060 0.01756988 0.03344732 -0.00447129 770 12 0.00136597 0.00960935 0.02129690 0.00996521 771 13 0.00364562 0.01810562 0.03626842 0.00655245 772 773 Column 5 Column 6 Column 7 Column 8 774 5 0.05982443 775 6 0.00025530 0.05999235 776 7 -0.00018516 -0.00025581 0.05967838 777 8 0.02981004 0.00024118 -0.00101312 0.05955898 778 9 0.00024118 0.02996867 -0.00139968 0.00131963 779 10 -0.00027452 0.00645706 -0.02153644 -0.00056260 780 11 -0.00087812 0.00297025 -0.01585606 -0.00275033 781 12 -0.00035070 0.00694375 0.02667410 -0.00088737 782 13 -0.00095036 0.00298021 0.02398725 -0.00350660 783 784 Column 9 Column 10 Column 11 Column 12 785 9 0.06042694 786 10 0.01636096 0.04664994 787 11 0.01073681 0.03013114 0.04664994 788 12 0.01869962 0.00149065 0.01040907 0.05691527 789 13 0.01084937 0.00912505 0.02471237 0.03676151 790 791 Column 13 792 13 0.05691524 793 ==== End of matrix output ==== 794 795 N( 3)_ao matrix: 796 797 Column 1 Column 2 Column 3 Column 4 798 1 0.10659521 799 2 0.02230128 0.10659521 800 3 0.01951625 0.07888218 0.10658191 801 4 0.00044155 0.00289359 0.00277559 0.10536277 802 5 -0.00122197 -0.00800786 -0.00768128 -0.00046664 803 6 -0.00178098 -0.01167120 -0.01119521 -0.00068011 804 7 0.00006247 0.00175926 0.00555336 0.05200185 805 8 -0.00017289 -0.00486865 -0.01536862 -0.00044083 806 9 -0.00025199 -0.00709590 -0.02239926 -0.00064250 807 10 0.00237247 0.01495427 0.02993757 -0.01463627 808 11 0.00645168 0.03088440 0.05731298 -0.00826174 809 12 0.00239990 0.01579548 0.03248921 0.01605335 810 13 0.00646960 0.03149715 0.06018798 0.01063853 811 812 Column 5 Column 6 Column 7 Column 8 813 5 0.10648554 814 6 0.00188216 0.10793733 815 7 -0.00044083 -0.00064250 0.10021639 816 8 0.05306253 0.00177807 -0.00238394 0.10595239 817 9 0.00177807 0.05443404 -0.00347451 0.00961553 818 10 -0.00086348 0.01031631 -0.03513685 -0.00155296 819 11 -0.00299727 0.00286746 -0.02750994 -0.00863501 820 12 -0.00100038 0.01069256 0.03929570 -0.00198218 821 13 -0.00315608 0.00275471 0.03552645 -0.00998222 822 823 Column 9 Column 10 Column 11 Column 12 824 9 0.11336928 825 10 0.02537840 0.07382221 826 11 0.01113239 0.04768169 0.07381446 827 12 0.02698401 0.00233366 0.01549633 0.08128157 828 13 0.01016721 0.01450006 0.03868465 0.05249968 829 830 Column 13 831 13 0.08124686 832 ==== End of matrix output ==== 833 834 N( 4)_ao matrix: 835 836 Column 1 Column 2 Column 3 Column 4 837 1 -0.13348876 838 2 -0.02792780 -0.13348876 839 3 -0.02444012 -0.09878383 -0.13348876 840 4 -0.00154158 -0.01010236 -0.00969036 -0.13444207 841 5 0.00017377 0.00113875 0.00109231 0.00018500 842 6 -0.00076259 -0.00499741 -0.00479360 -0.00081187 843 7 -0.00021811 -0.00614207 -0.01942863 -0.06748034 844 8 0.00002459 0.00069234 0.00219002 0.00017477 845 9 -0.00010790 -0.00303834 -0.00961090 -0.00076697 846 10 -0.00301387 -0.02025469 -0.04300191 0.01894834 847 11 -0.00810661 -0.03965066 -0.07693855 0.00811010 848 12 -0.00311794 -0.02482022 -0.06449629 -0.02677390 849 13 -0.00817037 -0.04207337 -0.09193802 -0.01750105 850 851 Column 5 Column 6 Column 7 Column 8 852 5 -0.13282172 853 6 0.00009151 -0.13320248 854 7 0.00017477 -0.00076697 -0.13841634 855 8 -0.06594960 0.00008645 0.00095624 -0.13004091 856 9 0.00008645 -0.06630930 -0.00419646 0.00047303 857 10 0.00015136 -0.01637613 0.04897772 0.00033186 858 11 0.00045498 -0.01140200 0.02938870 0.00151606 859 12 0.00026162 -0.02008260 -0.08665700 0.00109897 860 13 0.00053206 -0.01223149 -0.07341369 0.00258668 861 862 Column 9 Column 10 Column 11 Column 12 863 9 -0.13200901 864 10 -0.04166062 -0.11107611 865 11 -0.03982395 -0.07174394 -0.11107608 866 12 -0.06437413 -0.00412220 -0.03353313 -0.20444137 867 13 -0.05042870 -0.02268655 -0.06827634 -0.13204804 868 869 Column 13 870 13 -0.20340042 871 ==== End of matrix output ==== 872 873 N( 5)_ao matrix: 874 875 Column 1 Column 2 Column 3 Column 4 876 1 0.05911626 877 2 0.01236799 0.05911626 878 3 0.01082345 0.04374699 0.05911626 879 4 0.00051211 0.00335597 0.00321911 0.05928625 880 5 -0.00024986 -0.00163739 -0.00157061 -0.00019954 881 6 0.00036751 0.00240838 0.00231016 0.00029349 882 7 0.00007246 0.00204038 0.00645413 0.02964581 883 8 -0.00003535 -0.00099551 -0.00314899 -0.00018850 884 9 0.00005200 0.00146425 0.00463174 0.00027726 885 10 0.00134103 0.00920780 0.01995560 -0.00873883 886 11 0.00359403 0.01770420 0.03487029 -0.00405964 887 12 0.00137566 0.01073224 0.02709462 0.01133701 888 13 0.00361522 0.01851100 0.03987967 0.00718376 889 890 Column 5 Column 6 Column 7 Column 8 891 5 0.05897464 892 6 -0.00014320 0.05908790 893 7 -0.00018850 0.00027726 0.05999491 894 8 0.02935143 -0.00013528 -0.00103139 0.05838421 895 9 -0.00013528 0.02945843 0.00151704 -0.00074017 896 10 -0.00023346 0.00748058 -0.02301875 -0.00054823 897 11 -0.00066849 0.00518766 -0.01474064 -0.00233662 898 12 -0.00035263 0.00873754 0.03533066 -0.00135319 899 13 -0.00075191 0.00547520 0.02931343 -0.00349522 900 901 Column 9 Column 10 Column 11 Column 12 902 9 0.05896967 903 10 0.01950038 0.05241967 904 11 0.01855918 0.03385781 0.05241967 905 12 0.02720014 0.00185516 0.01425222 0.08292232 906 13 0.02229200 0.01056921 0.03074162 0.05355944 907 908 Column 13 909 13 0.08287636 910 ==== End of matrix output ==== 911 912 N( 6)_ao matrix: 913 914 Column 1 Column 2 Column 3 Column 4 915 1 0.05505694 916 2 0.01151872 0.05505694 917 3 0.01008024 0.04074302 0.05505694 918 4 0.00057298 0.00375488 0.00360175 0.05541361 919 5 -0.00007135 -0.00046754 -0.00044847 -0.00006845 920 6 0.00011178 0.00073253 0.00070265 0.00010724 921 7 0.00008107 0.00228290 0.00722130 0.02779751 922 8 -0.00001009 -0.00028426 -0.00089917 -0.00006466 923 9 0.00001582 0.00044537 0.00140878 0.00010131 924 10 0.00124018 0.00827194 0.01751732 -0.00782691 925 11 0.00334164 0.01628999 0.03144880 -0.00352497 926 12 0.00127835 0.00985549 0.02447974 0.01054511 927 13 0.00336526 0.01717267 0.03668881 0.00695039 928 929 Column 5 Column 6 Column 7 Column 8 930 5 0.05487241 931 6 -0.00001335 0.05488481 932 7 -0.00006466 0.00010131 0.05690051 933 8 0.02728624 -0.00001262 -0.00035381 0.05410311 934 9 -0.00001262 0.02729795 0.00055433 -0.00006902 935 10 -0.00006050 0.00653154 -0.02018594 -0.00013127 936 11 -0.00018489 0.00416892 -0.01283632 -0.00060588 937 12 -0.00009693 0.00771441 0.03235114 -0.00035337 938 13 -0.00021249 0.00439334 0.02821481 -0.00096200 939 940 Column 9 Column 10 Column 11 Column 12 941 9 0.05416720 942 10 0.01665243 0.04528696 943 11 0.01465650 0.02925080 0.04528696 944 12 0.02340639 0.00159975 0.01243747 0.07352814 945 13 0.01737224 0.00911111 0.02650581 0.04749175 946 947 Column 13 948 13 0.07352089 949 ==== End of matrix output ==== 950 951 N( 7)_ao matrix: 952 953 Column 1 Column 2 Column 3 Column 4 954 1 -0.11897618 955 2 -0.02489156 -0.11897618 956 3 -0.02178305 -0.08804429 -0.11897618 957 4 0.00127369 0.00834678 0.00800638 -0.11974616 958 5 0.00017505 0.00114715 0.00110037 -0.00017276 959 6 -0.00048247 -0.00316172 -0.00303277 0.00047615 960 7 0.00018021 0.00507471 0.01605236 -0.06006875 961 8 0.00002477 0.00069745 0.00220617 -0.00016321 962 9 -0.00006826 -0.00192227 -0.00608054 0.00044982 963 10 -0.00277017 -0.02167980 -0.05500078 0.02324969 964 11 -0.00727684 -0.03729140 -0.08051852 0.01520750 965 12 -0.00268470 -0.01802374 -0.03832037 -0.01698068 966 13 -0.00722423 -0.03530762 -0.06846720 -0.00751419 967 968 Column 5 Column 6 Column 7 Column 8 969 5 -0.11851289 970 6 0.00006544 -0.11866951 971 7 -0.00016321 0.00044982 -0.12295611 972 8 -0.05890368 0.00006182 -0.00089298 -0.11658145 973 9 0.00006182 -0.05905164 0.00246117 0.00033825 974 10 0.00024954 -0.01728463 0.07313087 0.00097225 975 11 0.00052816 -0.01025553 0.06267989 0.00247239 976 12 0.00015179 -0.01442204 -0.04395944 0.00033406 977 13 0.00045723 -0.00965469 -0.02732321 0.00152012 978 979 Column 9 Column 10 Column 11 Column 12 980 9 -0.11739100 981 10 -0.05382888 -0.16940111 982 11 -0.04141918 -0.10941599 -0.16927858 983 12 -0.03684165 -0.00357726 -0.02009292 -0.09925370 984 13 -0.03391112 -0.02831422 -0.05926442 -0.06410786 985 986 Column 13 987 13 -0.09925370 988 ==== End of matrix output ==== 989 990 N( 8)_ao matrix: 991 992 Column 1 Column 2 Column 3 Column 4 993 1 0.05527806 994 2 0.01156498 0.05527806 995 3 0.01012072 0.04090665 0.05527806 996 4 -0.00057627 -0.00377646 -0.00362244 0.05563650 997 5 -0.00013300 -0.00087161 -0.00083606 0.00012782 998 6 0.00004124 0.00027028 0.00025925 -0.00003964 999 7 -0.00008154 -0.00229602 -0.00726280 0.02790947 1000 8 -0.00001882 -0.00052992 -0.00167625 0.00012076 1001 9 0.00000584 0.00016432 0.00051979 -0.00003744 1002 10 0.00128159 0.00979892 0.02403827 -0.01047920 1003 11 0.00337765 0.01719696 0.03652649 -0.00695738 1004 12 0.00124339 0.00824535 0.01738078 0.00781173 1005 13 0.00335392 0.01631543 0.03137233 0.00353521 1006 1007 Column 5 Column 6 Column 7 Column 8 1008 5 0.05511217 1009 6 -0.00000915 0.05508551 1010 7 0.00012076 -0.00003744 0.05713081 1011 8 0.02741414 -0.00000864 0.00066071 0.05442060 1012 9 -0.00000864 0.02738895 -0.00020488 -0.00004729 1013 10 -0.00017602 0.00757834 -0.03166498 -0.00061716 1014 11 -0.00039343 0.00418932 -0.02797963 -0.00174854 1015 12 -0.00011061 0.00645418 0.02005276 -0.00023625 1016 13 -0.00034247 0.00399255 0.01286087 -0.00110788 1017 1018 Column 9 Column 10 Column 11 Column 12 1019 9 0.05428277 1020 10 0.02263975 0.07110169 1021 11 0.01634120 0.04592451 0.07109768 1022 12 0.01639319 0.00157057 0.00899220 0.04478725 1023 13 0.01401890 0.01210856 0.02602374 0.02892804 1024 1025 Column 13 1026 13 0.04478725 1027 ==== End of matrix output ==== 1028 1029 N( 9)_ao matrix: 1030 1031 Column 1 Column 2 Column 3 Column 4 1032 1 0.04834221 1033 2 0.01011390 0.04834221 1034 3 0.00885085 0.03577401 0.04834221 1035 4 -0.00038177 -0.00250180 -0.00239977 0.04848946 1036 5 -0.00012198 -0.00079938 -0.00076678 0.00008881 1037 6 0.00021205 0.00138959 0.00133292 -0.00015437 1038 7 -0.00005401 -0.00152105 -0.00481141 0.02425059 1039 8 -0.00001726 -0.00048601 -0.00153735 0.00008389 1040 9 0.00003000 0.00084485 0.00267243 -0.00014584 1041 10 0.00112134 0.00860909 0.02131854 -0.00905902 1042 11 0.00295415 0.01505283 0.03206609 -0.00573782 1043 12 0.00109569 0.00750825 0.01629456 0.00717852 1044 13 0.00293838 0.01445721 0.02843811 0.00342958 1045 1046 Column 5 Column 6 Column 7 Column 8 1047 5 0.04823990 1048 6 -0.00004933 0.04829727 1049 7 0.00008389 -0.00014584 0.04910332 1050 8 0.02401483 -0.00004660 0.00045903 0.04781338 1051 9 -0.00004660 0.02406903 -0.00079794 -0.00025496 1052 10 -0.00016341 0.00690267 -0.02764641 -0.00058953 1053 11 -0.00036169 0.00419515 -0.02311098 -0.00162220 1054 12 -0.00011307 0.00602906 0.01895106 -0.00026639 1055 13 -0.00032515 0.00400878 0.01252996 -0.00113153 1056 1057 Column 9 Column 10 Column 11 Column 12 1058 9 0.04810992 1059 10 0.02100340 0.06399740 1060 11 0.01678409 0.04133585 0.06399691 1061 12 0.01578286 0.00147324 0.00856916 0.04295281 1062 13 0.01441134 0.01109398 0.02441445 0.02774317 1063 1064 Column 13 1065 13 0.04295281 1066 ==== End of matrix output ==== 1067 1068 N( 10)_ao matrix: 1069 1070 Column 1 Column 2 Column 3 Column 4 1071 1 -0.10435708 1072 2 -0.02183303 -0.10435708 1073 3 -0.01910647 -0.07722592 -0.10435708 1074 4 -0.00022856 -0.00149778 -0.00143670 -0.10407457 1075 5 0.00058685 0.00384578 0.00368893 0.00011849 1076 6 -0.00084824 -0.00555872 -0.00533202 -0.00017126 1077 7 -0.00003234 -0.00091063 -0.00288051 -0.05178294 1078 8 0.00008303 0.00233817 0.00739611 0.00011194 1079 9 -0.00012002 -0.00337961 -0.01069041 -0.00016179 1080 10 -0.00239486 -0.01736929 -0.03986626 0.01706073 1081 11 -0.00636159 -0.03188925 -0.06526262 0.00912731 1082 12 -0.00241042 -0.01807048 -0.04319510 -0.01824524 1083 13 -0.00637106 -0.03225296 -0.06756207 -0.01053313 1084 1085 Column 5 Column 6 Column 7 Column 8 1086 5 -0.10433265 1087 6 0.00043974 -0.10466403 1088 7 0.00011194 -0.00016179 -0.10289678 1089 8 -0.05202676 0.00041542 0.00061245 -0.10423081 1090 9 0.00041542 -0.05233981 -0.00088524 0.00227299 1091 10 0.00065539 -0.01435548 0.04754176 0.00185777 1092 11 0.00165576 -0.00996006 0.03412695 0.00654036 1093 12 0.00072908 -0.01496166 -0.05314587 0.00235431 1094 13 0.00170608 -0.01010752 -0.04072827 0.00725633 1095 1096 Column 9 Column 10 Column 11 Column 12 1097 9 -0.10594365 1098 10 -0.04005817 -0.11007877 1099 11 -0.03785116 -0.07109976 -0.11007875 1100 12 -0.04384503 -0.00342953 -0.02321245 -0.12422617 1101 13 -0.03983692 -0.02140478 -0.05686368 -0.08023755 1102 1103 Column 13 1104 13 -0.12422567 1105 ==== End of matrix output ==== 1106 1107 N( 11)_ao matrix: 1108 1109 Column 1 Column 2 Column 3 Column 4 1110 1 0.04475884 1111 2 0.00936420 0.04475884 1112 3 0.00819478 0.03312226 0.04475884 1113 4 0.00012253 0.00080296 0.00077021 0.04468604 1114 5 -0.00014800 -0.00096986 -0.00093031 -0.00003735 1115 6 0.00033788 0.00221422 0.00212391 0.00008527 1116 7 0.00001734 0.00048818 0.00154423 0.02225544 1117 8 -0.00002094 -0.00058966 -0.00186522 -0.00003528 1118 9 0.00004781 0.00134621 0.00425833 0.00008055 1119 10 0.00102571 0.00739701 0.01691106 -0.00725424 1120 11 0.00272758 0.01364430 0.02781353 -0.00384652 1121 12 0.00103404 0.00777048 0.01868898 0.00788699 1122 13 0.00273265 0.01383873 0.02903829 0.00459850 1123 1124 Column 5 Column 6 Column 7 Column 8 1125 5 0.04470023 1126 6 -0.00010299 0.04489026 1127 7 -0.00003528 0.00008055 0.04438253 1128 8 0.02226885 -0.00009730 -0.00019306 0.04445589 1129 9 -0.00009730 0.02244837 0.00044075 -0.00053237 1130 10 -0.00016212 0.00609118 -0.02015933 -0.00045333 1131 11 -0.00041491 0.00419167 -0.01439074 -0.00161820 1132 12 -0.00018510 0.00641101 0.02317577 -0.00060899 1133 13 -0.00043070 0.00426790 0.01792261 -0.00184153 1134 1135 Column 9 Column 10 Column 11 Column 12 1136 9 0.04543811 1137 10 0.01693541 0.04662356 1138 11 0.01587485 0.03011411 0.04662356 1139 12 0.01894546 0.00145959 0.01002202 0.05426566 1140 13 0.01690159 0.00906231 0.02419854 0.03505013 1141 1142 Column 13 1143 13 0.05426565 1144 ==== End of matrix output ==== 1145 1146 N( 12)_ao matrix: 1147 1148 Column 1 Column 2 Column 3 Column 4 1149 1 0.04582376 1150 2 0.00958700 0.04582376 1151 3 0.00838976 0.03391032 0.04582376 1152 4 0.00012613 0.00082657 0.00079286 0.04574446 1153 5 -0.00028392 -0.00186057 -0.00178469 -0.00007204 1154 6 0.00026356 0.00172716 0.00165672 0.00006688 1155 7 0.00001785 0.00050254 0.00158964 0.02278045 1156 8 -0.00004017 -0.00113119 -0.00357820 -0.00006806 1157 9 0.00003729 0.00105008 0.00332163 0.00006318 1158 10 0.00104795 0.00748175 0.01691236 -0.00734500 1159 11 0.00279114 0.01391879 0.02817355 -0.00392503 1160 12 0.00105647 0.00785217 0.01860590 0.00797296 1161 13 0.00279636 0.01411694 0.02939337 0.00469175 1162 1163 Column 5 Column 6 Column 7 Column 8 1164 5 0.04587462 1165 6 -0.00015054 0.04585220 1166 7 -0.00006806 0.00006318 0.04541387 1167 8 0.02290341 -0.00014221 -0.00037239 0.04608666 1168 9 -0.00014221 0.02288223 0.00034568 -0.00077812 1169 10 -0.00030103 0.00607040 -0.02017274 -0.00081139 1170 11 -0.00078844 0.00404237 -0.01459128 -0.00300669 1171 12 -0.00034285 0.00637397 0.02304532 -0.00107586 1172 13 -0.00081840 0.00411112 0.01810780 -0.00341438 1173 1174 Column 9 Column 10 Column 11 Column 12 1175 9 0.04597076 1176 10 0.01665255 0.04613789 1177 11 0.01512375 0.02980042 0.04613789 1178 12 0.01847315 0.00143682 0.00983049 0.05313251 1179 13 0.01601630 0.00895221 0.02382106 0.03431823 1180 1181 Column 13 1182 13 0.05313250 1183 ==== End of matrix output ==== 1184 1185 N( 13)_ao matrix: 1186 1187 Column 1 Column 2 Column 3 Column 4 1188 1 -0.09514109 1189 2 -0.01990491 -0.09514109 1190 3 -0.01741914 -0.07040594 -0.09514109 1191 4 -0.00058067 -0.00380525 -0.00365006 -0.09521874 1192 5 -0.00045899 -0.00300786 -0.00288519 -0.00025825 1193 6 0.00047249 0.00309632 0.00297004 0.00026584 1194 7 -0.00008216 -0.00231353 -0.00731818 -0.04752657 1195 8 -0.00006494 -0.00182873 -0.00578466 -0.00024397 1196 9 0.00006685 0.00188251 0.00595478 0.00025114 1197 10 -0.00213985 -0.01420030 -0.03000658 0.01381187 1198 11 -0.00577237 -0.02807801 -0.05402042 0.00715905 1199 12 -0.00217754 -0.01560166 -0.03538329 -0.01620834 1200 13 -0.00579617 -0.02893878 -0.05872137 -0.01050206 1201 1202 Column 5 Column 6 Column 7 Column 8 1203 5 -0.09509617 1204 6 0.00021013 -0.09510835 1205 7 -0.00024397 0.00025114 -0.09554249 1206 8 -0.04741077 0.00019851 -0.00133485 -0.09490890 1207 9 0.00019851 -0.04742228 0.00137411 0.00108617 1208 10 -0.00038227 -0.01067581 0.03542311 -0.00082260 1209 11 -0.00118148 -0.00548457 0.02573852 -0.00382840 1210 12 -0.00049242 -0.01156122 -0.04462663 -0.00134181 1211 13 -0.00127928 -0.00556191 -0.03936735 -0.00491737 1212 1213 Column 9 Column 10 Column 11 Column 12 1214 9 -0.09497187 1215 10 -0.02738796 -0.07756278 1216 11 -0.01973923 -0.05009772 -0.07756278 1217 12 -0.03185972 -0.00248240 -0.01752074 -0.09676782 1218 13 -0.02060403 -0.01515597 -0.04114989 -0.06250223 1219 1220 Column 13 1221 13 -0.09676782 1222 ==== End of matrix output ==== 1223 1224 N( 14)_ao matrix: 1225 1226 Column 1 Column 2 Column 3 Column 4 1227 1 0.04582184 1228 2 0.00958660 0.04582184 1229 3 0.00838940 0.03390890 0.04582184 1230 4 0.00029602 0.00193990 0.00186079 0.04588685 1231 5 0.00012061 0.00079041 0.00075817 0.00007183 1232 6 -0.00025254 -0.00165494 -0.00158745 -0.00015040 1233 7 0.00004188 0.00117943 0.00373078 0.02291582 1234 8 0.00001707 0.00048056 0.00152010 0.00006786 1235 9 -0.00003573 -0.00100618 -0.00318274 -0.00014208 1236 10 0.00102948 0.00680370 0.01433636 -0.00661093 1237 11 0.00277936 0.01349799 0.02589637 -0.00340443 1238 12 0.00104866 0.00751245 0.01704435 0.00782440 1239 13 0.00279149 0.01393559 0.02827520 0.00510453 1240 1241 Column 5 Column 6 Column 7 Column 8 1242 5 0.04573982 1243 6 -0.00006128 0.04583886 1244 7 0.00006786 -0.00014208 0.04615786 1245 8 0.02277692 -0.00005789 0.00037130 0.04539787 1246 9 -0.00005789 0.02287048 -0.00077741 -0.00031675 1247 10 0.00009906 0.00509984 -0.01691221 0.00021106 1248 11 0.00030897 0.00257639 -0.01224450 0.00099207 1249 12 0.00012932 0.00554209 0.02155771 0.00035277 1250 13 0.00033605 0.00261031 0.01915181 0.00129134 1251 1252 Column 9 Column 10 Column 11 Column 12 1253 9 0.04590980 1254 10 0.01305471 0.03699410 1255 11 0.00928938 0.02389445 0.03699410 1256 12 0.01528361 0.00118728 0.00841680 0.04665140 1257 13 0.00967181 0.00723256 0.01968056 0.03013209 1258 1259 Column 13 1260 13 0.04665140 1261 ==== End of matrix output ==== 1262 1263 N( 15)_ao matrix: 1264 1265 Column 1 Column 2 Column 3 Column 4 1266 1 0.06323650 1267 2 0.01323000 0.06323650 1268 3 0.01157781 0.04679603 0.06323650 1269 4 0.00049872 0.00326821 0.00313492 0.06330657 1270 5 0.00045475 0.00298006 0.00285852 0.00033062 1271 6 -0.00038268 -0.00250778 -0.00240551 -0.00027822 1272 7 0.00007056 0.00198702 0.00628534 0.03160646 1273 8 0.00006434 0.00181183 0.00573118 0.00031234 1274 9 -0.00005414 -0.00152469 -0.00482291 -0.00026284 1275 10 0.00141691 0.00924192 0.01920130 -0.00890413 1276 11 0.00383327 0.01854004 0.03524513 -0.00443427 1277 12 0.00144915 0.01041595 0.02356799 0.01090935 1278 13 0.00385369 0.01927469 0.03919457 0.00728746 1279 1280 Column 5 Column 6 Column 7 Column 8 1281 5 0.06324546 1282 6 -0.00025369 0.06315747 1283 7 0.00031234 -0.00026284 0.06359870 1284 8 0.03154872 -0.00023966 0.00170894 0.06328278 1285 9 -0.00023966 0.03146560 -0.00143811 -0.00131132 1286 10 0.00035806 0.00689742 -0.02243993 0.00072822 1287 11 0.00115053 0.00344238 -0.01579363 0.00358764 1288 12 0.00049398 0.00761218 0.02987357 0.00133870 1289 13 0.00127449 0.00348805 0.02720650 0.00493388 1290 1291 Column 9 Column 10 Column 11 Column 12 1292 9 0.06282802 1293 10 0.01738135 0.04891893 1294 11 0.01225690 0.03159669 0.04891893 1295 12 0.02086843 0.00161250 0.01154279 0.06401376 1296 13 0.01272483 0.00966275 0.02673045 0.04134642 1297 1298 Column 13 1299 13 0.06401326 1300 ==== End of matrix output ==== 1301 1302 N( 16)_ao matrix: 1303 1304 Column 1 Column 2 Column 3 Column 4 1305 1 -0.09409723 1306 2 -0.01968652 -0.09409723 1307 3 -0.01722802 -0.06963347 -0.09409723 1308 4 0.00071532 0.00468769 0.00449651 -0.09435759 1309 5 0.00036620 0.00239979 0.00230192 -0.00025664 1310 6 0.00030333 0.00198782 0.00190675 -0.00021258 1311 7 0.00010121 0.00285004 0.00901527 -0.04717853 1312 8 0.00005181 0.00145903 0.00461522 -0.00024244 1313 9 0.00004292 0.00120856 0.00382292 -0.00020082 1314 10 -0.00216267 -0.01581715 -0.03672487 0.01659253 1315 11 -0.00573811 -0.02883084 -0.05935313 0.01087560 1316 12 -0.00211594 -0.01403088 -0.02963431 -0.01353296 1317 13 -0.00570875 -0.02776019 -0.05338114 -0.00671756 1318 1319 Column 5 Column 6 Column 7 Column 8 1320 5 -0.09398767 1321 6 -0.00010883 -0.09394643 1322 7 -0.00024244 -0.00020082 -0.09544302 1323 8 -0.04682906 -0.00010281 -0.00132652 -0.09353091 1324 9 -0.00010281 -0.04679010 -0.00109880 -0.00056251 1325 10 0.00041993 -0.01186497 0.04695365 0.00123477 1326 11 0.00104049 -0.00598557 0.04166916 0.00418758 1327 12 0.00030419 -0.01068702 -0.03474019 0.00065347 1328 13 0.00094176 -0.00584593 -0.02428043 0.00304646 1329 1330 Column 9 Column 10 Column 11 Column 12 1331 9 -0.09331776 1332 10 -0.03346684 -0.10268704 1333 11 -0.02246278 -0.06632545 -0.10268703 1334 12 -0.02734725 -0.00251955 -0.01508590 -0.07658103 1335 13 -0.02088534 -0.01826228 -0.04176110 -0.04946361 1336 1337 Column 13 1338 13 -0.07658103 1339 ==== End of matrix output ==== 1340 1341 N( 17)_ao matrix: 1342 1343 Column 1 Column 2 Column 3 Column 4 1344 1 0.04110312 1345 2 0.00859937 0.04110312 1346 3 0.00752547 0.03041697 0.04110312 1347 4 -0.00023284 -0.00152585 -0.00146362 0.04114438 1348 5 -0.00018371 -0.00120387 -0.00115477 0.00009594 1349 6 -0.00013959 -0.00091474 -0.00087744 0.00007289 1350 7 -0.00003294 -0.00092769 -0.00293448 0.02053985 1351 8 -0.00002599 -0.00073193 -0.00231525 0.00009063 1352 9 -0.00001975 -0.00055615 -0.00175921 0.00006886 1353 10 0.00094185 0.00679305 0.01554885 -0.00704426 1354 11 0.00250474 0.01252827 0.02554104 -0.00450291 1355 12 0.00092665 0.00621391 0.01325970 0.00605373 1356 13 0.00249519 0.01218013 0.02360399 0.00315118 1357 1358 Column 5 Column 6 Column 7 Column 8 1359 5 0.04109848 1360 6 0.00005751 0.04106649 1361 7 0.00009063 0.00006886 0.04131641 1362 8 0.02049648 0.00005433 0.00049588 0.04107915 1363 9 0.00005433 0.02046626 0.00037679 0.00029728 1364 10 -0.00020123 0.00510413 -0.01961912 -0.00056468 1365 11 -0.00051484 0.00259025 -0.01702933 -0.00200845 1366 12 -0.00015834 0.00472263 0.01568996 -0.00035207 1367 13 -0.00047800 0.00254595 0.01140395 -0.00158526 1368 1369 Column 9 Column 10 Column 11 Column 12 1370 9 0.04091379 1371 10 0.01420829 0.04295503 1372 11 0.00968898 0.02774461 0.04295503 1373 12 0.01222711 0.00110041 0.00673708 0.03455444 1374 13 0.00918161 0.00776570 0.01824077 0.02231868 1375 1376 Column 13 1377 13 0.03455444 1378 ==== End of matrix output ==== 1379 1380 N( 18)_ao matrix: 1381 1382 Column 1 Column 2 Column 3 Column 4 1383 1 0.04480857 1384 2 0.00937461 0.04480857 1385 3 0.00820389 0.03315906 0.04480857 1386 4 -0.00032420 -0.00212456 -0.00203791 0.04492074 1387 5 -0.00009121 -0.00059773 -0.00057336 0.00006084 1388 6 -0.00019578 -0.00128296 -0.00123064 0.00013058 1389 7 -0.00004587 -0.00129169 -0.00408590 0.02245499 1390 8 -0.00001291 -0.00036341 -0.00114955 0.00005747 1391 9 -0.00002770 -0.00078002 -0.00246736 0.00012336 1392 10 0.00102797 0.00745289 0.01714150 -0.00780192 1393 11 0.00273130 0.01368546 0.02800184 -0.00511503 1394 12 0.00100688 0.00665937 0.01404354 0.00644215 1395 13 0.00271800 0.01320318 0.02534419 0.00324146 1396 1397 Column 5 Column 6 Column 7 Column 8 1398 5 0.04472161 1399 6 0.00003674 0.04478335 1400 7 0.00005747 0.00012336 0.04538836 1401 8 0.02226688 0.00003471 0.00031447 0.04435911 1402 9 0.00003471 0.02232520 0.00067496 0.00018990 1403 10 -0.00010166 0.00554323 -0.02184193 -0.00028985 1404 11 -0.00025699 0.00270177 -0.01943855 -0.00101432 1405 12 -0.00007509 0.00503380 0.01650796 -0.00016043 1406 13 -0.00023382 0.00265159 0.01170218 -0.00075205 1407 1408 Column 9 Column 10 Column 11 Column 12 1409 9 0.04467823 1410 10 0.01549285 0.04752538 1411 11 0.01008298 0.03069659 0.04752538 1412 12 0.01287969 0.00118075 0.00711963 0.03626490 1413 13 0.00951689 0.00849087 0.01957113 0.02342346 1414 1415 Column 13 1416 13 0.03626490 1417 ==== End of matrix output ==== 1418 1419 N( 19)_ao matrix: 1420 1421 Column 1 Column 2 Column 3 Column 4 1422 1 -0.09107740 1423 2 -0.01905472 -0.09107740 1424 3 -0.01667513 -0.06739874 -0.09107740 1425 4 0.00054383 0.00356386 0.00341851 -0.09115827 1426 5 -0.00047363 -0.00310383 -0.00297725 0.00026072 1427 6 0.00035703 0.00233971 0.00224429 -0.00019653 1428 7 0.00007695 0.00216677 0.00685393 -0.04550277 1429 8 -0.00006701 -0.00188708 -0.00596922 0.00024630 1430 9 0.00005052 0.00142250 0.00449968 -0.00018566 1431 10 -0.00208663 -0.01502743 -0.03429540 0.01560307 1432 11 -0.00554988 -0.02775153 -0.05651644 0.01004402 1433 12 -0.00205119 -0.01368950 -0.02907128 -0.01331556 1434 13 -0.00552757 -0.02694078 -0.05203628 -0.00689603 1435 1436 Column 5 Column 6 Column 7 Column 8 1437 5 -0.09108598 1438 6 0.00017116 -0.09098794 1439 7 0.00024630 -0.00018566 -0.09149544 1440 8 -0.04543448 0.00016170 0.00134762 -0.09112175 1441 9 0.00016170 -0.04534186 -0.00101585 0.00088473 1442 10 -0.00051659 -0.01123312 0.04328322 -0.00143639 1443 11 -0.00132623 -0.00559845 0.03786751 -0.00515681 1444 12 -0.00040196 -0.01036492 -0.03433219 -0.00087961 1445 13 -0.00122659 -0.00550569 -0.02487097 -0.00402509 1446 1447 Column 9 Column 10 Column 11 Column 12 1448 9 -0.09061500 1449 10 -0.03115535 -0.09437927 1450 11 -0.02084957 -0.06095947 -0.09437927 1451 12 -0.02670320 -0.00241489 -0.01473910 -0.07543887 1452 13 -0.01980266 -0.01706671 -0.04003041 -0.04872589 1453 1454 Column 13 1455 13 -0.07543887 1456 ==== End of matrix output ==== 1457 1458 N( 20)_ao matrix: 1459 1460 Column 1 Column 2 Column 3 Column 4 1461 1 0.03750050 1462 2 0.00784565 0.03750050 1463 3 0.00686587 0.02775097 0.03750050 1464 4 -0.00019177 -0.00125669 -0.00120544 0.03752990 1465 5 0.00017006 0.00111443 0.00106898 -0.00008017 1466 6 -0.00009355 -0.00061305 -0.00058805 0.00004410 1467 7 -0.00002713 -0.00076405 -0.00241685 0.01873177 1468 8 0.00002406 0.00067756 0.00214325 -0.00007574 1469 9 -0.00001324 -0.00037272 -0.00117901 0.00004166 1470 10 0.00085950 0.00620914 0.01425213 -0.00641919 1471 11 0.00228532 0.01143506 0.02333917 -0.00405471 1472 12 0.00084694 0.00572403 0.01230362 0.00558980 1473 13 0.00227745 0.01114691 0.02171927 0.00293622 1474 1475 Column 5 Column 6 Column 7 Column 8 1476 5 0.03751059 1477 6 -0.00003911 0.03746101 1478 7 -0.00007574 0.00004166 0.03765246 1479 8 0.01871353 -0.00003695 -0.00041439 0.03755265 1480 9 -0.00003695 0.01866669 0.00022795 -0.00020215 1481 10 0.00018720 0.00470409 -0.01794320 0.00052991 1482 11 0.00047712 0.00246058 -0.01537284 0.00186805 1483 12 0.00015040 0.00437690 0.01459729 0.00034267 1484 13 0.00044609 0.00241770 0.01066763 0.00150546 1485 1486 Column 9 Column 10 Column 11 Column 12 1487 9 0.03729638 1488 10 0.01313963 0.03950974 1489 11 0.00924481 0.02551930 0.03950974 1490 12 0.01141373 0.00101929 0.00627188 0.03225588 1491 13 0.00874656 0.00715913 0.01689611 0.02083404 1492 1493 Column 13 1494 13 0.03225588 1495 ==== End of matrix output ==== 1496 1497 N( 21)_ao matrix: 1498 1499 Column 1 Column 2 Column 3 Column 4 1500 1 0.04843761 1501 2 0.01013386 0.04843761 1502 3 0.00886832 0.03584461 0.04843761 1503 4 -0.00022617 -0.00148215 -0.00142171 0.04840351 1504 5 0.00034450 0.00225762 0.00216555 -0.00014829 1505 6 -0.00019334 -0.00126698 -0.00121531 0.00008322 1506 7 -0.00003200 -0.00090113 -0.00285045 0.02412685 1507 8 0.00004874 0.00137260 0.00434180 -0.00014009 1508 9 -0.00002735 -0.00077031 -0.00243664 0.00007862 1509 10 0.00110751 0.00789649 0.01781053 -0.00812951 1510 11 0.00295023 0.01470753 0.02974195 -0.00514252 1511 12 0.00109278 0.00734274 0.01566891 0.00718484 1512 13 0.00294095 0.01437058 0.02788623 0.00383478 1513 1514 Column 5 Column 6 Column 7 Column 8 1515 5 0.04853203 1516 6 -0.00012677 0.04837729 1517 7 -0.00014009 0.00007862 0.04826134 1518 8 0.02424827 -0.00011976 -0.00076652 0.04892567 1519 9 -0.00011976 0.02410208 0.00043017 -0.00065524 1520 10 0.00036381 0.00590576 -0.02224415 0.00097382 1521 11 0.00095580 0.00295969 -0.01916592 0.00363414 1522 12 0.00029916 0.00554758 0.01859497 0.00066578 1523 13 0.00089920 0.00292183 0.01380362 0.00299545 1524 1525 Column 9 Column 10 Column 11 Column 12 1526 9 0.04812583 1527 10 0.01618260 0.04846119 1528 11 0.01095371 0.03130103 0.04846119 1529 12 0.01436333 0.00128120 0.00792661 0.04078308 1530 13 0.01053015 0.00888009 0.02123961 0.02634175 1531 1532 Column 13 1533 13 0.04078308 1534 ==== End of matrix output ==== 1535 1536 N( 22)_ao matrix: 1537 1538 Column 1 Column 2 Column 3 Column 4 1539 1 -0.08721706 1540 2 -0.01824708 -0.08721706 1541 3 -0.01596835 -0.06454203 -0.08721706 1542 4 0.00012015 0.00078740 0.00075529 -0.08704046 1543 5 0.00067127 0.00439897 0.00421957 -0.00008525 1544 6 0.00028198 0.00184791 0.00177254 -0.00003581 1545 7 0.00001700 0.00047873 0.00151432 -0.04333413 1546 8 0.00009498 0.00267450 0.00846000 -0.00008054 1547 9 0.00003990 0.00112350 0.00355385 -0.00003383 1548 10 -0.00198645 -0.01391941 -0.03088581 0.01406355 1549 11 -0.00530735 -0.02630477 -0.05255408 0.00841868 1550 12 -0.00197861 -0.01362139 -0.02972085 -0.01355589 1551 13 -0.00530242 -0.02612504 -0.05155647 -0.00772144 1552 1553 Column 5 Column 6 Column 7 Column 8 1554 5 -0.08750148 1555 6 -0.00020007 -0.08710925 1556 7 -0.00008054 -0.00003383 -0.08630423 1557 8 -0.04376965 -0.00018901 -0.00044066 -0.08868719 1558 9 -0.00018901 -0.04339911 -0.00018511 -0.00103416 1559 10 0.00066938 -0.01051576 0.03784190 0.00169702 1560 11 0.00182960 -0.00549662 0.03097510 0.00669200 1561 12 0.00063151 -0.01031888 -0.03586168 0.00151404 1562 13 0.00179685 -0.00547312 -0.02809773 0.00631809 1563 1564 Column 9 Column 10 Column 11 Column 12 1565 9 -0.08665978 1566 10 -0.02835377 -0.08296147 1567 11 -0.02024606 -0.05358473 -0.08296147 1568 12 -0.02734236 -0.00233794 -0.01502477 -0.07874809 1569 13 -0.01997833 -0.01555024 -0.03876052 -0.05086331 1570 1571 Column 13 1572 13 -0.07874809 1573 ==== End of matrix output ==== 1574 1575 N( 23)_ao matrix: 1576 1577 Column 1 Column 2 Column 3 Column 4 1578 1 0.04655342 1579 2 0.00973966 0.04655342 1580 3 0.00852335 0.03445028 0.04655342 1581 4 -0.00013918 -0.00091208 -0.00087488 0.04647508 1582 5 -0.00038599 -0.00252946 -0.00242630 0.00010638 1583 6 -0.00009192 -0.00060240 -0.00057783 0.00002534 1584 7 -0.00001969 -0.00055453 -0.00175409 0.02314528 1585 8 -0.00005461 -0.00153787 -0.00486461 0.00010050 1586 9 -0.00001301 -0.00036625 -0.00115852 0.00002393 1587 10 0.00106426 0.00758459 0.01710851 -0.00772859 1588 11 0.00283536 0.01413165 0.02856843 -0.00472618 1589 12 0.00105513 0.00723168 0.01570424 0.00712782 1590 13 0.00282964 0.01392205 0.02738936 0.00391335 1591 1592 Column 5 Column 6 Column 7 Column 8 1593 5 0.04673175 1594 6 0.00007026 0.04645345 1595 7 0.00010050 0.00002393 0.04614845 1596 8 0.02338776 0.00006638 0.00054988 0.04747516 1597 9 0.00006638 0.02312485 0.00013096 0.00036318 1598 10 -0.00040691 0.00577391 -0.02115981 -0.00108927 1599 11 -0.00107013 0.00310595 -0.01760792 -0.00406465 1600 12 -0.00035794 0.00553393 0.01877324 -0.00084489 1601 13 -0.00102882 0.00307244 0.01420698 -0.00358187 1602 1603 Column 9 Column 10 Column 11 Column 12 1604 9 0.04603666 1605 10 0.01582099 0.04657692 1606 11 0.01153134 0.03008398 0.04657692 1607 12 0.01457124 0.00127062 0.00799257 0.04143173 1608 13 0.01114785 0.00863472 0.02106518 0.02676071 1609 1610 Column 13 1611 13 0.04143173 1612 ==== End of matrix output ==== 1613 1614 N( 24)_ao matrix: 1615 1616 Column 1 Column 2 Column 3 Column 4 1617 1 0.05298371 1618 2 0.01108497 0.05298371 1619 3 0.00970065 0.03920880 0.05298371 1620 4 -0.00001837 -0.00012036 -0.00011545 0.05281224 1621 5 -0.00047477 -0.00311128 -0.00298439 0.00001517 1622 6 -0.00026630 -0.00174516 -0.00167398 0.00000851 1623 7 -0.00000260 -0.00007318 -0.00023147 0.02626452 1624 8 -0.00006717 -0.00189161 -0.00598355 0.00001433 1625 9 -0.00003768 -0.00106103 -0.00335624 0.00000804 1626 10 0.00120249 0.00828240 0.01803435 -0.00831534 1627 11 0.00322153 0.01588145 0.03134976 -0.00492753 1628 12 0.00120130 0.00823849 0.01786917 0.00824064 1629 13 0.00322078 0.01585426 0.03120221 0.00482202 1630 1631 Column 5 Column 6 Column 7 Column 8 1632 5 0.05320385 1633 6 0.00021998 0.05293505 1634 7 0.00001433 0.00000804 0.05209740 1635 8 0.02663447 0.00020782 0.00007842 0.05412157 1636 9 0.00020782 0.02638054 0.00004399 0.00113708 1637 10 -0.00044785 0.00617414 -0.02190382 -0.00106747 1638 11 -0.00127314 0.00306324 -0.01782224 -0.00448131 1639 12 -0.00044149 0.00614651 0.02162467 -0.00103869 1640 13 -0.00126741 0.00306086 0.01739848 -0.00441833 1641 1642 Column 9 Column 10 Column 11 Column 12 1643 9 0.05273217 1644 10 0.01632990 0.04761284 1645 11 0.01115232 0.03075308 0.04761284 1646 12 0.01619298 0.00137756 0.00894562 0.04703610 1647 13 0.01112610 0.00901831 0.02283973 0.03038056 1648 1649 Column 13 1650 13 0.04703610 1651 ==== End of matrix output ==== 1652 1653 N( 25)_ao matrix: 1654 1655 Column 1 Column 2 Column 3 Column 4 1656 1 -0.08438190 1657 2 -0.01765393 -0.08438190 1658 3 -0.01544927 -0.06244397 -0.08438190 1659 4 0.00047224 0.00309470 0.00296849 -0.08445179 1660 5 -0.00031913 -0.00209135 -0.00200606 0.00016465 1661 6 -0.00039021 -0.00255716 -0.00245287 0.00020132 1662 7 0.00006682 0.00188153 0.00595166 -0.04215290 1663 8 -0.00004515 -0.00127151 -0.00402204 0.00015554 1664 9 -0.00005521 -0.00155471 -0.00491787 0.00019019 1665 10 -0.00195119 -0.01473997 -0.03574296 0.01527154 1666 11 -0.00515280 -0.02613132 -0.05503633 0.00939293 1667 12 -0.00191943 -0.01337491 -0.02952705 -0.01294614 1668 13 -0.00513329 -0.02539370 -0.05053727 -0.00653581 1669 1670 Column 5 Column 6 Column 7 Column 8 1671 5 -0.08431941 1672 6 -0.00013605 -0.08437450 1673 7 0.00015554 0.00019019 -0.08474314 1674 8 -0.04202785 -0.00012853 0.00085105 -0.08405892 1675 9 -0.00012853 -0.04207989 0.00104061 -0.00070323 1676 10 -0.00040580 -0.01185632 0.04542745 -0.00136970 1677 11 -0.00093265 -0.00734490 0.03710849 -0.00403476 1678 12 -0.00031241 -0.01076445 -0.03475229 -0.00077868 1679 13 -0.00086479 -0.00710913 -0.02404448 -0.00312396 1680 1681 Column 9 Column 10 Column 11 Column 12 1682 9 -0.08434364 1683 10 -0.03528088 -0.10485771 1684 11 -0.02904430 -0.06772749 -0.10485771 1685 12 -0.02875385 -0.00259218 -0.01555367 -0.07900020 1686 13 -0.02601742 -0.01871167 -0.04296605 -0.05102615 1687 1688 Column 13 1689 13 -0.07900020 1690 ==== End of matrix output ==== 1691 1692 N( 26)_ao matrix: 1693 1694 Column 1 Column 2 Column 3 Column 4 1695 1 0.03817420 1696 2 0.00798660 0.03817420 1697 3 0.00698922 0.02824952 0.03817420 1698 4 -0.00020901 -0.00136966 -0.00131380 0.03821534 1699 5 0.00015339 0.00100519 0.00096420 -0.00007742 1700 6 0.00011283 0.00073939 0.00070924 -0.00005695 1701 7 -0.00002957 -0.00083273 -0.00263410 0.01907889 1702 8 0.00002170 0.00061114 0.00193316 -0.00007314 1703 9 0.00001596 0.00044954 0.00142198 -0.00005380 1704 10 0.00088088 0.00658479 0.01576085 -0.00682086 1705 11 0.00233000 0.01177882 0.02462507 -0.00422145 1706 12 0.00086691 0.00599909 0.01316905 0.00582164 1707 13 0.00232137 0.01145530 0.02268876 0.00296757 1708 1709 Column 5 Column 6 Column 7 Column 8 1710 5 0.03816667 1711 6 0.00004179 0.03814059 1712 7 -0.00007314 -0.00005380 0.03838686 1713 8 0.01903290 0.00003948 -0.00040018 0.03813527 1714 9 0.00003948 0.01900827 -0.00029436 0.00021603 1715 10 0.00018852 0.00522131 -0.02000173 0.00061037 1716 11 0.00044398 0.00312691 -0.01653475 0.00187613 1717 12 0.00014672 0.00477055 0.01554287 0.00035874 1718 13 0.00041254 0.00303657 0.01090555 0.00146744 1719 1720 Column 9 Column 10 Column 11 Column 12 1721 9 0.03800048 1722 10 0.01529278 0.04561232 1723 11 0.01220379 0.02946095 0.04561232 1724 12 0.01267759 0.00113796 0.00688051 0.03509696 1725 13 0.01107210 0.00816060 0.01886198 0.02266909 1726 1727 Column 13 1728 13 0.03509696 1729 ==== End of matrix output ==== 1730 1731 N( 27)_ao matrix: 1732 1733 Column 1 Column 2 Column 3 Column 4 1734 1 0.05000707 1735 2 0.01046221 0.05000707 1736 3 0.00915567 0.03700603 0.05000707 1737 4 -0.00038326 -0.00251162 -0.00240919 0.05013320 1738 5 0.00015626 0.00102402 0.00098226 -0.00011041 1739 6 0.00025317 0.00165911 0.00159145 -0.00017888 1740 7 -0.00005423 -0.00152702 -0.00483029 0.02506102 1741 8 0.00002211 0.00062259 0.00196938 -0.00010430 1742 9 0.00003582 0.00100871 0.00319077 -0.00016899 1743 10 0.00116045 0.00892784 0.02216026 -0.00937633 1744 11 0.00305619 0.01558277 0.03324336 -0.00590415 1745 12 0.00113464 0.00780958 0.01700845 0.00746840 1746 13 0.00304035 0.01498266 0.02956189 0.00357931 1747 1748 Column 5 Column 6 Column 7 Column 8 1749 5 0.04990742 1750 6 0.00007293 0.04998057 1751 7 -0.00010430 -0.00016899 0.05065905 1752 8 0.02484773 0.00006890 -0.00057068 0.04949202 1753 9 0.00006890 0.02491683 -0.00092461 0.00037698 1754 10 0.00021075 0.00720152 -0.02867391 0.00076615 1755 11 0.00046424 0.00444220 -0.02379491 0.00209180 1756 12 0.00014701 0.00630034 0.01977930 0.00035053 1757 13 0.00041855 0.00424456 0.01307457 0.00147097 1758 1759 Column 9 Column 10 Column 11 Column 12 1760 9 0.04987012 1761 10 0.02198913 0.06667215 1762 11 0.01784136 0.04306347 0.06667098 1763 12 0.01654920 0.00154280 0.00897182 0.04494166 1764 13 0.01530082 0.01159228 0.02556788 0.02902777 1765 1766 Column 13 1767 13 0.04494166 1768 ==== End of matrix output ==== 1769 1770 N( 28)_ao matrix: 1771 1772 Column 1 Column 2 Column 3 Column 4 1773 1 -0.08015166 1774 2 -0.01676890 -0.08015166 1775 3 -0.01467476 -0.05931352 -0.08015166 1776 4 -0.00044537 -0.00291863 -0.00279960 -0.08023089 1777 5 -0.00033702 -0.00220860 -0.00211852 -0.00017264 1778 6 -0.00027652 -0.00181207 -0.00173817 -0.00014165 1779 7 -0.00006301 -0.00177448 -0.00561305 -0.04005183 1780 8 -0.00004768 -0.00134279 -0.00424753 -0.00016309 1781 9 -0.00003912 -0.00110171 -0.00348494 -0.00013381 1782 10 -0.00182095 -0.01262196 -0.02773875 0.01223554 1783 11 -0.00487452 -0.02406924 -0.04772652 0.00621292 1784 12 -0.00185077 -0.01388115 -0.03335342 -0.01438262 1785 13 -0.00489290 -0.02476046 -0.05188592 -0.00889142 1786 1787 Column 5 Column 6 Column 7 Column 8 1788 5 -0.08013339 1789 6 -0.00010719 -0.08009069 1790 7 -0.00016309 -0.00013381 -0.08056121 1791 8 -0.03995972 -0.00010126 -0.00089237 -0.08005723 1792 9 -0.00010126 -0.03991938 -0.00073216 -0.00055404 1793 10 -0.00032418 -0.01007195 0.03270003 -0.00079578 1794 11 -0.00090815 -0.00648519 0.02282916 -0.00324226 1795 12 -0.00041872 -0.01105188 -0.04235204 -0.00137267 1796 13 -0.00097857 -0.00668638 -0.03491522 -0.00416599 1797 1798 Column 9 Column 10 Column 11 Column 12 1799 9 -0.07983653 1800 10 -0.02678759 -0.07397004 1801 11 -0.02365498 -0.04777717 -0.07397004 1802 12 -0.03251580 -0.00240943 -0.01731994 -0.09688987 1803 13 -0.02619082 -0.01452562 -0.03993706 -0.06258106 1804 1805 Column 13 1806 13 -0.09688987 1807 ==== End of matrix output ==== 1808 1809 N( 29)_ao matrix: 1810 1811 Column 1 Column 2 Column 3 Column 4 1812 1 0.04971866 1813 2 0.01040187 0.04971866 1814 3 0.00910286 0.03679261 0.04971866 1815 4 0.00037375 0.00244927 0.00234938 0.04983550 1816 5 0.00021858 0.00143240 0.00137399 0.00015148 1817 6 0.00020629 0.00135188 0.00129675 0.00014296 1818 7 0.00005288 0.00148912 0.00471038 0.02490839 1819 8 0.00003093 0.00087088 0.00275477 0.00014310 1820 9 0.00002919 0.00082192 0.00259991 0.00013506 1821 10 0.00112719 0.00773167 0.01678795 -0.00740636 1822 11 0.00302224 0.01487570 0.02928085 -0.00357670 1823 12 0.00115228 0.00880219 0.02162121 0.00923296 1824 13 0.00303768 0.01545796 0.03281236 0.00583287 1825 1826 Column 5 Column 6 Column 7 Column 8 1827 5 0.04966508 1828 6 0.00008361 0.04965540 1829 7 0.00014310 0.00013506 0.05032260 1830 8 0.02474739 0.00007898 0.00078297 0.04944171 1831 9 0.00007898 0.02473825 0.00073895 0.00043216 1832 10 0.00020330 0.00619597 -0.01955442 0.00047985 1833 11 0.00058334 0.00409242 -0.01305111 0.00203446 1834 12 0.00028822 0.00703971 0.02788836 0.00101396 1835 13 0.00064552 0.00427108 0.02332931 0.00286292 1836 1837 Column 9 Column 10 Column 11 Column 12 1838 9 0.04939167 1839 10 0.01622964 0.04425801 1840 11 0.01471952 0.02858620 0.04425801 1841 12 0.02120906 0.00150687 0.01123019 0.06421988 1842 13 0.01697586 0.00881401 0.02497351 0.04147955 1843 1844 Column 13 1845 13 0.06421935 1846 ==== End of matrix output ==== 1847 1848 N( 30)_ao matrix: 1849 1850 Column 1 Column 2 Column 3 Column 4 1851 1 0.03946745 1852 2 0.00825717 0.03946745 1853 3 0.00722600 0.02920655 0.03946745 1854 4 0.00016889 0.00110674 0.00106161 0.03946296 1855 5 0.00017837 0.00116887 0.00112120 0.00007036 1856 6 0.00017607 0.00115383 0.00110678 0.00006946 1857 7 0.00002390 0.00067288 0.00212847 0.01968081 1858 8 0.00002524 0.00071065 0.00224795 0.00006647 1859 9 0.00002491 0.00070151 0.00221903 0.00006562 1860 10 0.00089932 0.00631830 0.01407099 -0.00616184 1861 11 0.00240193 0.01191314 0.02384546 -0.00320580 1862 12 0.00091067 0.00680440 0.01626997 0.00698902 1863 13 0.00240891 0.01217667 0.02544854 0.00422644 1864 1865 Column 5 Column 6 Column 7 Column 8 1866 5 0.03947065 1867 6 0.00007336 0.03946875 1868 7 0.00006647 0.00006562 0.03944423 1869 8 0.01968807 0.00006930 0.00036369 0.03948398 1870 9 0.00006930 0.01968628 0.00035901 0.00037917 1871 10 0.00017933 0.00507976 -0.01668561 0.00045998 1872 11 0.00048720 0.00332045 -0.01184981 0.00179249 1873 12 0.00021892 0.00546736 0.02044935 0.00070662 1874 13 0.00051615 0.00340372 0.01649581 0.00217886 1875 1876 Column 9 Column 10 Column 11 Column 12 1877 9 0.03947416 1878 10 0.01371135 0.03794434 1879 11 0.01225920 0.02450821 0.03794434 1880 12 0.01601386 0.00121012 0.00852182 0.04701464 1881 13 0.01332645 0.00740539 0.02005984 0.03036671 1882 1883 Column 13 1884 13 0.04701464 1885 ==== End of matrix output ==== 1886 1887 >>>> CPU and wall time for SCF : 0.009 0.010 1888 1889 1890 .-----------------------------------. 1891 | >>> Final results from SIRIUS <<< | 1892 `-----------------------------------' 1893 1894 1895@ Spin multiplicity: 1 1896@ Spatial symmetry: 1 1897@ Total charge of molecule: 0 1898 1899 QM/MM "QM3" calculation converged : 1900 1901 Electrostatic energy: 0.000000000000 1902 Polarization energy: 0.000000000000 1903 van der Waals energy: -0.001124905686 1904 Total QM/MM energy: 0.000000000000 1905 1906@ Final HF energy: -75.585384601545 1907@ Nuclear repulsion: 9.195434983361 1908@ Electronic energy: -84.780819584906 1909 1910@ Final gradient norm: 0.000000000001 1911 1912 1913 Date and time (Linux) : Sun Sep 8 20:41:17 2013 1914 Host name : lpqlx131.ups-tlse.fr 1915 1916 (Only coefficients >0.0100 are printed.) 1917 1918 Molecular orbitals for symmetry species 1 1919 ------------------------------------------ 1920 1921 Orbital 1 2 3 4 5 6 7 1922 1 O :1s 0.9832 -0.2291 0.0000 0.0884 0.0000 0.1093 -0.0000 1923 2 O :1s 0.0959 0.2175 -0.0000 -0.0822 0.0000 -0.0348 -0.0000 1924 3 O :1s -0.0380 0.7061 -0.0000 -0.4051 0.0000 -1.0459 0.0000 1925 4 O :2px -0.0000 -0.0000 0.3986 -0.0000 0.0000 -0.0000 -0.3030 1926 5 O :2py 0.0000 0.0000 0.0000 0.0000 0.5213 0.0000 0.0000 1927 6 O :2pz 0.0035 0.0836 0.0000 0.4421 0.0000 -0.2090 0.0000 1928 7 O :2px 0.0000 -0.0000 0.3696 -0.0000 0.0000 0.0000 -0.7749 1929 8 O :2py 0.0000 0.0000 0.0000 0.0000 0.6321 0.0000 0.0000 1930 9 O :2pz -0.0068 0.0935 0.0000 0.5080 0.0000 -0.4658 0.0000 1931 10 H :1s 0.0026 0.1173 -0.2340 0.1309 0.0000 0.0463 -0.0359 1932 11 H :1s 0.0069 0.0190 -0.1831 0.1050 0.0000 0.8635 -1.1778 1933 12 H :1s 0.0026 0.1173 0.2340 0.1309 0.0000 0.0463 0.0359 1934 13 H :1s 0.0069 0.0190 0.1831 0.1050 0.0000 0.8635 1.1778 1935 1936 1937 1938 >>>> Total CPU time used in SIRIUS : 0.01 seconds 1939 >>>> Total wall time used in SIRIUS : 0.01 seconds 1940 1941 1942 Date and time (Linux) : Sun Sep 8 20:41:17 2013 1943 Host name : lpqlx131.ups-tlse.fr 1944 1945 NOTE: 1 warnings have been issued. 1946 Check output, result, and error files for "WARNING". 1947 1948 1949 .---------------------------------------. 1950 | End of Wave Function Section (SIRIUS) | 1951 `---------------------------------------' 1952 1953 1954 1955 .------------------------------------------. 1956 | Starting in Coupled Cluster Section (CC) | 1957 `------------------------------------------' 1958 1959 1960 1961 ******************************************************************************* 1962 ******************************************************************************* 1963 * * 1964 * * 1965 * START OF COUPLED CLUSTER CALCULATION * 1966 * * 1967 * * 1968 ******************************************************************************* 1969 ******************************************************************************* 1970 1971 1972 1973 CCR12 ANSATZ = 0 1974 1975 CCR12 APPROX = 0 1976 1977 1978 1979 ******************************************************************* 1980 * * 1981 *<<<<<<<<<< >>>>>>>>>>* 1982 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 1983 *<<<<<<<<<< >>>>>>>>>>* 1984 * * 1985 ******************************************************************* 1986 1987 1988 The Direct Coupled Cluster Energy Program 1989 ----------------------------------------- 1990 1991 1992 Number of t1 amplitudes : 40 1993 Number of t2 amplitudes : 820 1994 Total number of amplitudes in ccsd : 860 1995 1996 Iter. 1: Coupled cluster MP2 energy : -75.7077883066481263 1997 Iter. 1: Coupled cluster CCSD energy : -75.7107462758013980 1998 Iter. 2: Coupled cluster CCSD energy : -75.7134103858646910 1999 Iter. 3: Coupled cluster CCSD energy : -75.7138931678170195 2000 Iter. 4: Coupled cluster CCSD energy : -75.7138832840599179 2001 2002 CCSD energy will not be converged further 2003 2004 right now in CCSLV calc. 2005 Accumulated inner iterations at this point are 4 2006 2007 CCSD energy converged to within 0.10D-08 is -75.713883284060 2008 Final 2-norm of the CC vector function: 9.38414105D-04 2009 Change in norm^2 of T-amplitudes in this solvent it.: 2.1436455678635800E-002 2010 2011 2012 2013 2014 +--------------------------------------------+ 2015 ! Calculating singlet intermediates for CCLR ! 2016 +--------------------------------------------+ 2017 2018 2019 2020 E-intermediates calculated 2021 Fock-intermediate calculated 2022 Gamma-intermediate calculated 2023 BF-intermediate calculated 2024 C-intermediate calculated 2025 D-intermediate calculated 2026 2027 2028 2029 2030 ******************************************************************* 2031 * * 2032 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2033 * * 2034 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2035 * * 2036 ******************************************************************* 2037 2038 2039 2040 +--------------------------------+ 2041 ! Coupled Cluster model is: CCSD ! 2042 +--------------------------------+ 2043 2044 RPA: call cceq_str 2045 RPA: exit cceq_str 2046 CCSLV: We stop for now though not fully converged yet 2047 Accumulated inner iterations are: 8 2048 Change in norm^2 of L-amplitudes in this ccmm it.: 0.11903470652589764 2049 Total <Lambda|H|CC> energy: -75.713043805835511 2050 The singles contribution is: 0.0011995163 2051 The doubles contribution is: -0.0003600381 2052 CCFOP: call CC_D1AO to recalc the 1e Density 2053 2054 2055 +--------------------------+ 2056 ! CCSD Natural Occupations ! 2057 +--------------------------+ 2058 2059 2060 Symmetry block number: 1 2061 --------------------- 2062 2063 1.99992869 1.99154290 1.98695966 1.97774731 1.97344998 2064 0.02315050 0.02132139 0.01216310 0.00830085 0.00262038 2065 0.00176230 0.00060098 0.00045197 2066 2067 Sum in this symmetry class: 10.000000 2068 2069 2070 Total Sum of natural occupation numbers: 10.000000 2071 2072 Dynamical correlation move: 0.070371 electrons 2073 2074 2075 ***************************************************************** 2076 **** Output from Coupled Cluster/Molecular Mechanics program **** 2077 ***************************************************************** 2078 2079 2080 +--------------------------------+ 2081 ! Coupled Cluster model is: CCSD ! 2082 +--------------------------------+ 2083 2084 QM3 induced Dipole vector converged in 15 iterations. 2085 Final norm2 of QM3 induced dipole moment vector: 0.339616443274779 2086 2087 2088 E(QM/MM) contribution in iteration 0: -0.0414837539 2089 CC energy in the current CCMM iteration: -75.7545275597 2090 CC energy in the previous CCMM iteration: 0.0000000000 2091 Change in Total energy in this CCMM it.: -0.757545E+02 2092 2093 2094 ***************************************************************** 2095 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2096 ***************************************************************** 2097 2098 2099 2100 +--------------------------------------------------------+ 2101 ! Unrelaxed CCSD First-order one-electron properties: ! 2102 +--------------------------------------------------------+ 2103 2104 2105 2106 +-------------------------+ 2107 ! Electric Dipole Moment ! 2108 +-------------------------+ 2109 2110 2111 2112 Total Molecular Dipole Moment 2113 ----------------------------- 2114 2115 au Debye C m (/(10**-30) 2116 2117 x -0.03019220 -0.07674091 -0.25598012 2118 y 0.00404004 0.01026877 0.03425293 2119 z 1.02320859 2.60073666 8.67512371 2120 2121 2122 2123 2124 ******************************************************************* 2125 * * 2126 *<<<<<<<<<< >>>>>>>>>>* 2127 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2128 *<<<<<<<<<< >>>>>>>>>>* 2129 * * 2130 ******************************************************************* 2131 2132 2133 The Direct Coupled Cluster Energy Program 2134 ----------------------------------------- 2135 2136 2137 Number of t1 amplitudes : 40 2138 Number of t2 amplitudes : 820 2139 Total number of amplitudes in ccsd : 860 2140 2141 Iter. 1: Coupled cluster RSTAR energy : -75.7138832840599179 2142 Iter. 1: Coupled cluster CCSD energy : -75.7137298574321278 2143 Iter. 2: Coupled cluster CCSD energy : -75.7135583977421476 2144 Iter. 3: Coupled cluster CCSD energy : -75.7135153836499484 2145 Iter. 4: Coupled cluster CCSD energy : -75.7135123520470188 2146 2147 CCSD energy will not be converged further 2148 2149 right now in CCSLV calc. 2150 Accumulated inner iterations at this point are 12 2151 2152 CCSD energy converged to within 0.10D-08 is -75.713512352047 2153 Final 2-norm of the CC vector function: 2.29544920D-04 2154 Change in norm^2 of T-amplitudes in this solvent it.: 2.8097823948461040E-004 2155 2156 2157 2158 2159 +--------------------------------------------+ 2160 ! Calculating singlet intermediates for CCLR ! 2161 +--------------------------------------------+ 2162 2163 2164 2165 E-intermediates calculated 2166 Fock-intermediate calculated 2167 Gamma-intermediate calculated 2168 BF-intermediate calculated 2169 C-intermediate calculated 2170 D-intermediate calculated 2171 2172 2173 2174 2175 ******************************************************************* 2176 * * 2177 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2178 * * 2179 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2180 * * 2181 ******************************************************************* 2182 2183 2184 2185 +--------------------------------+ 2186 ! Coupled Cluster model is: CCSD ! 2187 +--------------------------------+ 2188 2189 RPA: call cceq_str 2190 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2191 Start vector is a CCSD L0 vector 2192 RPA: exit cceq_str 2193 CCSLV: We stop for now though not fully converged yet 2194 Accumulated inner iterations are: 16 2195 Change in norm^2 of L-amplitudes in this ccmm it.: 3.9190621621428001E-004 2196 Total <Lambda|H|CC> energy: -75.711952785655413 2197 The singles contribution is: 0.0020229607 2198 The doubles contribution is: -0.0004633943 2199 CCFOP: call CC_D1AO to recalc the 1e Density 2200 2201 2202 +--------------------------+ 2203 ! CCSD Natural Occupations ! 2204 +--------------------------+ 2205 2206 2207 Symmetry block number: 1 2208 --------------------- 2209 2210 1.99992863 1.99154491 1.98698690 1.97813792 1.97384859 2211 0.02274874 0.02093516 0.01215850 0.00835703 0.00261735 2212 0.00174123 0.00056813 0.00042692 2213 2214 Sum in this symmetry class: 10.000000 2215 2216 2217 Total Sum of natural occupation numbers: 10.000000 2218 2219 Dynamical correlation move: 0.069553 electrons 2220 2221 2222 ***************************************************************** 2223 **** Output from Coupled Cluster/Molecular Mechanics program **** 2224 ***************************************************************** 2225 2226 2227 +--------------------------------+ 2228 ! Coupled Cluster model is: CCSD ! 2229 +--------------------------------+ 2230 2231 QM3 induced Dipole vector converged in 12 iterations. 2232 Final norm2 of QM3 induced dipole moment vector: 0.346007619575029 2233 2234 2235 E(QM/MM) contribution in iteration 1: -0.0427201492 2236 CC energy in the current CCMM iteration: -75.7546729349 2237 CC energy in the previous CCMM iteration: -75.7545275597 2238 Change in Total energy in this CCMM it.: -0.145375E-03 2239 2240 2241 ***************************************************************** 2242 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2243 ***************************************************************** 2244 2245 2246 2247 +--------------------------------------------------------+ 2248 ! Unrelaxed CCSD First-order one-electron properties: ! 2249 +--------------------------------------------------------+ 2250 2251 2252 2253 +-------------------------+ 2254 ! Electric Dipole Moment ! 2255 +-------------------------+ 2256 2257 2258 2259 Total Molecular Dipole Moment 2260 ----------------------------- 2261 2262 au Debye C m (/(10**-30) 2263 2264 x -0.01857511 -0.04721322 -0.15748635 2265 y 0.00527427 0.01340584 0.04471708 2266 z 1.05338365 2.67743400 8.93095849 2267 2268 2269 2270 2271 ******************************************************************* 2272 * * 2273 *<<<<<<<<<< >>>>>>>>>>* 2274 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2275 *<<<<<<<<<< >>>>>>>>>>* 2276 * * 2277 ******************************************************************* 2278 2279 2280 The Direct Coupled Cluster Energy Program 2281 ----------------------------------------- 2282 2283 2284 Number of t1 amplitudes : 40 2285 Number of t2 amplitudes : 820 2286 Total number of amplitudes in ccsd : 860 2287 2288 Iter. 1: Coupled cluster RSTAR energy : -75.7135123520470188 2289 Iter. 1: Coupled cluster CCSD energy : -75.7135090860076758 2290 Iter. 2: Coupled cluster CCSD energy : -75.7135047554702680 2291 Iter. 3: Coupled cluster CCSD energy : -75.7135037205813290 2292 Iter. 4: Coupled cluster CCSD energy : -75.7135036458737574 2293 2294 CCSD energy will not be converged further 2295 2296 right now in CCSLV calc. 2297 Accumulated inner iterations at this point are 20 2298 2299 CCSD energy converged to within 0.10D-08 is -75.713503645874 2300 Final 2-norm of the CC vector function: 7.19056681D-06 2301 Change in norm^2 of T-amplitudes in this solvent it.: 1.0360823546658876E-005 2302 2303 2304 2305 2306 +--------------------------------------------+ 2307 ! Calculating singlet intermediates for CCLR ! 2308 +--------------------------------------------+ 2309 2310 2311 2312 E-intermediates calculated 2313 Fock-intermediate calculated 2314 Gamma-intermediate calculated 2315 BF-intermediate calculated 2316 C-intermediate calculated 2317 D-intermediate calculated 2318 2319 2320 2321 2322 ******************************************************************* 2323 * * 2324 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2325 * * 2326 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2327 * * 2328 ******************************************************************* 2329 2330 2331 2332 +--------------------------------+ 2333 ! Coupled Cluster model is: CCSD ! 2334 +--------------------------------+ 2335 2336 RPA: call cceq_str 2337 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2338 Start vector is a CCSD L0 vector 2339 RPA: exit cceq_str 2340 CCSLV: We stop for now though not fully converged yet 2341 Accumulated inner iterations are: 24 2342 Change in norm^2 of L-amplitudes in this ccmm it.: 2.6823359089572785E-005 2343 Total <Lambda|H|CC> energy: -75.711922235654768 2344 The singles contribution is: 0.0020472642 2345 The doubles contribution is: -0.0004658540 2346 CCFOP: call CC_D1AO to recalc the 1e Density 2347 2348 2349 +--------------------------+ 2350 ! CCSD Natural Occupations ! 2351 +--------------------------+ 2352 2353 2354 Symmetry block number: 1 2355 --------------------- 2356 2357 1.99992863 1.99154330 1.98698712 1.97815144 1.97385272 2358 0.02274069 0.02092752 0.01215843 0.00835915 0.00261663 2359 0.00174106 0.00056735 0.00042595 2360 2361 Sum in this symmetry class: 10.000000 2362 2363 2364 Total Sum of natural occupation numbers: 10.000000 2365 2366 Dynamical correlation move: 0.069537 electrons 2367 2368 2369 ***************************************************************** 2370 **** Output from Coupled Cluster/Molecular Mechanics program **** 2371 ***************************************************************** 2372 2373 2374 +--------------------------------+ 2375 ! Coupled Cluster model is: CCSD ! 2376 +--------------------------------+ 2377 2378 QM3 induced Dipole vector converged in 10 iterations. 2379 Final norm2 of QM3 induced dipole moment vector: 0.346192988802482 2380 2381 2382 E(QM/MM) contribution in iteration 2: -0.0427504971 2383 CC energy in the current CCMM iteration: -75.7546727327 2384 CC energy in the previous CCMM iteration: -75.7546729349 2385 Change in Total energy in this CCMM it.: 0.202107E-06 2386 2387 2388 ***************************************************************** 2389 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2390 ***************************************************************** 2391 2392 2393 2394 +--------------------------------------------------------+ 2395 ! Unrelaxed CCSD First-order one-electron properties: ! 2396 +--------------------------------------------------------+ 2397 2398 2399 2400 +-------------------------+ 2401 ! Electric Dipole Moment ! 2402 +-------------------------+ 2403 2404 2405 2406 Total Molecular Dipole Moment 2407 ----------------------------- 2408 2409 au Debye C m (/(10**-30) 2410 2411 x -0.01775018 -0.04511646 -0.15049233 2412 y 0.00528958 0.01344477 0.04484693 2413 z 1.05417425 2.67944352 8.93766153 2414 2415 2416 2417 2418 ******************************************************************* 2419 * * 2420 *<<<<<<<<<< >>>>>>>>>>* 2421 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2422 *<<<<<<<<<< >>>>>>>>>>* 2423 * * 2424 ******************************************************************* 2425 2426 2427 The Direct Coupled Cluster Energy Program 2428 ----------------------------------------- 2429 2430 2431 Number of t1 amplitudes : 40 2432 Number of t2 amplitudes : 820 2433 Total number of amplitudes in ccsd : 860 2434 2435 Iter. 1: Coupled cluster RSTAR energy : -75.7135036458737574 2436 Iter. 1: Coupled cluster CCSD energy : -75.7135035423814173 2437 Iter. 2: Coupled cluster CCSD energy : -75.7135034069581963 2438 Iter. 3: Coupled cluster CCSD energy : -75.7135033775914934 2439 Iter. 4: Coupled cluster CCSD energy : -75.7135033753001494 2440 2441 CCSD energy will not be converged further 2442 2443 right now in CCSLV calc. 2444 Accumulated inner iterations at this point are 28 2445 2446 CCSD energy converged to within 0.10D-08 is -75.713503375300 2447 Final 2-norm of the CC vector function: 2.50944751D-07 2448 Change in norm^2 of T-amplitudes in this solvent it.: 2.7579664774526891E-007 2449 2450 2451 2452 2453 +--------------------------------------------+ 2454 ! Calculating singlet intermediates for CCLR ! 2455 +--------------------------------------------+ 2456 2457 2458 2459 E-intermediates calculated 2460 Fock-intermediate calculated 2461 Gamma-intermediate calculated 2462 BF-intermediate calculated 2463 C-intermediate calculated 2464 D-intermediate calculated 2465 2466 2467 2468 2469 ******************************************************************* 2470 * * 2471 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2472 * * 2473 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2474 * * 2475 ******************************************************************* 2476 2477 2478 2479 +--------------------------------+ 2480 ! Coupled Cluster model is: CCSD ! 2481 +--------------------------------+ 2482 2483 RPA: call cceq_str 2484 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2485 Start vector is a CCSD L0 vector 2486 RPA: exit cceq_str 2487 CCSLV: We stop for now though not fully converged yet 2488 Accumulated inner iterations are: 32 2489 Change in norm^2 of L-amplitudes in this ccmm it.: 9.3705188503045989E-007 2490 Total <Lambda|H|CC> energy: -75.711921389158832 2491 The singles contribution is: 0.0020479313 2492 The doubles contribution is: -0.0004659451 2493 CCFOP: call CC_D1AO to recalc the 1e Density 2494 2495 2496 +--------------------------+ 2497 ! CCSD Natural Occupations ! 2498 +--------------------------+ 2499 2500 2501 Symmetry block number: 1 2502 --------------------- 2503 2504 1.99992863 1.99154326 1.98698713 1.97815187 1.97385292 2505 0.02274039 0.02092726 0.01215842 0.00835921 0.00261660 2506 0.00174105 0.00056733 0.00042594 2507 2508 Sum in this symmetry class: 10.000000 2509 2510 2511 Total Sum of natural occupation numbers: 10.000000 2512 2513 Dynamical correlation move: 0.069536 electrons 2514 2515 2516 ***************************************************************** 2517 **** Output from Coupled Cluster/Molecular Mechanics program **** 2518 ***************************************************************** 2519 2520 2521 +--------------------------------+ 2522 ! Coupled Cluster model is: CCSD ! 2523 +--------------------------------+ 2524 2525 QM3 induced Dipole vector converged in 7 iterations. 2526 Final norm2 of QM3 induced dipole moment vector: 0.346199016593842 2527 2528 2529 E(QM/MM) contribution in iteration 3: -0.0427513561 2530 CC energy in the current CCMM iteration: -75.7546727452 2531 CC energy in the previous CCMM iteration: -75.7546727327 2532 Change in Total energy in this CCMM it.: -0.124745E-07 2533 2534 2535 ***************************************************************** 2536 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2537 ***************************************************************** 2538 2539 2540 2541 +--------------------------------------------------------+ 2542 ! Unrelaxed CCSD First-order one-electron properties: ! 2543 +--------------------------------------------------------+ 2544 2545 2546 2547 +-------------------------+ 2548 ! Electric Dipole Moment ! 2549 +-------------------------+ 2550 2551 2552 2553 Total Molecular Dipole Moment 2554 ----------------------------- 2555 2556 au Debye C m (/(10**-30) 2557 2558 x -0.01771147 -0.04501808 -0.15016414 2559 y 0.00528972 0.01344513 0.04484812 2560 z 1.05419773 2.67950318 8.93786054 2561 2562 2563 2564 2565 ******************************************************************* 2566 * * 2567 *<<<<<<<<<< >>>>>>>>>>* 2568 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2569 *<<<<<<<<<< >>>>>>>>>>* 2570 * * 2571 ******************************************************************* 2572 2573 2574 The Direct Coupled Cluster Energy Program 2575 ----------------------------------------- 2576 2577 2578 Number of t1 amplitudes : 40 2579 Number of t2 amplitudes : 820 2580 Total number of amplitudes in ccsd : 860 2581 2582 Iter. 1: Coupled cluster RSTAR energy : -75.7135033753001494 2583 Iter. 1: Coupled cluster CCSD energy : -75.7135033715080823 2584 Iter. 2: Coupled cluster CCSD energy : -75.7135033667215822 2585 Iter. 3: Coupled cluster CCSD energy : -75.7135033657245344 2586 2587 CCSD energy converged to within 0.10D-08 is -75.713503365725 2588 Final 2-norm of the CC vector function: 3.80878918D-08 2589 Change in norm^2 of T-amplitudes in this solvent it.: 8.5133055917341327E-009 2590 2591 2592 2593 2594 +--------------------------------------------+ 2595 ! Calculating singlet intermediates for CCLR ! 2596 +--------------------------------------------+ 2597 2598 2599 2600 E-intermediates calculated 2601 Fock-intermediate calculated 2602 Gamma-intermediate calculated 2603 BF-intermediate calculated 2604 C-intermediate calculated 2605 D-intermediate calculated 2606 2607 2608 2609 2610 ******************************************************************* 2611 * * 2612 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2613 * * 2614 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2615 * * 2616 ******************************************************************* 2617 2618 2619 2620 +--------------------------------+ 2621 ! Coupled Cluster model is: CCSD ! 2622 +--------------------------------+ 2623 2624 RPA: call cceq_str 2625 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2626 Start vector is a CCSD L0 vector 2627 RPA: exit cceq_str 2628 CCSLV: We stop for now though not fully converged yet 2629 Accumulated inner iterations are: 39 2630 Change in norm^2 of L-amplitudes in this ccmm it.: 1.7198160950915309E-008 2631 Total <Lambda|H|CC> energy: -75.711921362502380 2632 The singles contribution is: 0.0020479512 2633 The doubles contribution is: -0.0004659480 2634 CCFOP: call CC_D1AO to recalc the 1e Density 2635 2636 2637 +--------------------------+ 2638 ! CCSD Natural Occupations ! 2639 +--------------------------+ 2640 2641 2642 Symmetry block number: 1 2643 --------------------- 2644 2645 1.99992863 1.99154326 1.98698713 1.97815188 1.97385293 2646 0.02274038 0.02092725 0.01215842 0.00835921 0.00261660 2647 0.00174105 0.00056733 0.00042593 2648 2649 Sum in this symmetry class: 10.000000 2650 2651 2652 Total Sum of natural occupation numbers: 10.000000 2653 2654 Dynamical correlation move: 0.069536 electrons 2655 2656 2657 ***************************************************************** 2658 **** Output from Coupled Cluster/Molecular Mechanics program **** 2659 ***************************************************************** 2660 2661 2662 +--------------------------------+ 2663 ! Coupled Cluster model is: CCSD ! 2664 +--------------------------------+ 2665 2666 QM3 induced Dipole vector converged in 4 iterations. 2667 Final norm2 of QM3 induced dipole moment vector: 0.346199231982340 2668 2669 2670 E(QM/MM) contribution in iteration 4: -0.0427513835 2671 CC energy in the current CCMM iteration: -75.7546727460 2672 CC energy in the previous CCMM iteration: -75.7546727452 2673 Change in Total energy in this CCMM it.: -0.763734E-09 2674 2675 2676 ***************************************************************** 2677 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2678 ***************************************************************** 2679 2680 2681 2682 +--------------------------------------------------------+ 2683 ! Unrelaxed CCSD First-order one-electron properties: ! 2684 +--------------------------------------------------------+ 2685 2686 2687 2688 +-------------------------+ 2689 ! Electric Dipole Moment ! 2690 +-------------------------+ 2691 2692 2693 2694 Total Molecular Dipole Moment 2695 ----------------------------- 2696 2697 au Debye C m (/(10**-30) 2698 2699 x -0.01770979 -0.04501378 -0.15014982 2700 y 0.00528971 0.01344510 0.04484804 2701 z 1.05419851 2.67950516 8.93786716 2702 2703 2704 2705 2706 ******************************************************************* 2707 * * 2708 *<<<<<<<<<< >>>>>>>>>>* 2709 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2710 *<<<<<<<<<< >>>>>>>>>>* 2711 * * 2712 ******************************************************************* 2713 2714 2715 The Direct Coupled Cluster Energy Program 2716 ----------------------------------------- 2717 2718 2719 Number of t1 amplitudes : 40 2720 Number of t2 amplitudes : 820 2721 Total number of amplitudes in ccsd : 860 2722 2723 Iter. 1: Coupled cluster RSTAR energy : -75.7135033657245344 2724 Iter. 1: Coupled cluster CCSD energy : -75.7135033655479077 2725 2726 CCSD energy converged to within 0.10D-08 is -75.713503365548 2727 Final 2-norm of the CC vector function: 1.77776220D-08 2728 Change in norm^2 of T-amplitudes in this solvent it.: 2.1958966589519235E-010 2729 2730 2731 2732 2733 +--------------------------------------------+ 2734 ! Calculating singlet intermediates for CCLR ! 2735 +--------------------------------------------+ 2736 2737 2738 2739 E-intermediates calculated 2740 Fock-intermediate calculated 2741 Gamma-intermediate calculated 2742 BF-intermediate calculated 2743 C-intermediate calculated 2744 D-intermediate calculated 2745 2746 2747 2748 2749 ******************************************************************* 2750 * * 2751 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2752 * * 2753 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2754 * * 2755 ******************************************************************* 2756 2757 2758 2759 +--------------------------------+ 2760 ! Coupled Cluster model is: CCSD ! 2761 +--------------------------------+ 2762 2763 RPA: call cceq_str 2764 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2765 Start vector is a CCSD L0 vector 2766 RPA: exit cceq_str 2767 CCSLV: We stop for now though not fully converged yet 2768 Accumulated inner iterations are: 44 2769 Change in norm^2 of L-amplitudes in this ccmm it.: 9.6533690763234148E-010 2770 Total <Lambda|H|CC> energy: -75.711921361457797 2771 The singles contribution is: 0.0020479525 2772 The doubles contribution is: -0.0004659484 2773 CCFOP: call CC_D1AO to recalc the 1e Density 2774 2775 2776 +--------------------------+ 2777 ! CCSD Natural Occupations ! 2778 +--------------------------+ 2779 2780 2781 Symmetry block number: 1 2782 --------------------- 2783 2784 1.99992863 1.99154326 1.98698713 1.97815188 1.97385293 2785 0.02274038 0.02092725 0.01215842 0.00835921 0.00261660 2786 0.00174105 0.00056733 0.00042593 2787 2788 Sum in this symmetry class: 10.000000 2789 2790 2791 Total Sum of natural occupation numbers: 10.000000 2792 2793 Dynamical correlation move: 0.069536 electrons 2794 2795 2796 ***************************************************************** 2797 **** Output from Coupled Cluster/Molecular Mechanics program **** 2798 ***************************************************************** 2799 2800 2801 +--------------------------------+ 2802 ! Coupled Cluster model is: CCSD ! 2803 +--------------------------------+ 2804 2805 QM3 induced Dipole vector converged in 2 iterations. 2806 Final norm2 of QM3 induced dipole moment vector: 0.346199239111753 2807 2808 2809 E(QM/MM) contribution in iteration 5: -0.0427513844 2810 CC energy in the current CCMM iteration: -75.7546727458 2811 CC energy in the previous CCMM iteration: -75.7546727460 2812 Change in Total energy in this CCMM it.: 0.171241E-09 2813 2814 2815 ***************************************************************** 2816 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2817 ***************************************************************** 2818 2819 2820 2821 +--------------------------------------------------------+ 2822 ! Unrelaxed CCSD First-order one-electron properties: ! 2823 +--------------------------------------------------------+ 2824 2825 2826 2827 +-------------------------+ 2828 ! Electric Dipole Moment ! 2829 +-------------------------+ 2830 2831 2832 2833 Total Molecular Dipole Moment 2834 ----------------------------- 2835 2836 au Debye C m (/(10**-30) 2837 2838 x -0.01770973 -0.04501363 -0.15014931 2839 y 0.00528971 0.01344510 0.04484803 2840 z 1.05419853 2.67950523 8.93786737 2841 2842 2843 2844 2845 ******************************************************************* 2846 * * 2847 *<<<<<<<<<< >>>>>>>>>>* 2848 *<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >>>>>>>>>>* 2849 *<<<<<<<<<< >>>>>>>>>>* 2850 * * 2851 ******************************************************************* 2852 2853 2854 The Direct Coupled Cluster Energy Program 2855 ----------------------------------------- 2856 2857 2858 Number of t1 amplitudes : 40 2859 Number of t2 amplitudes : 820 2860 Total number of amplitudes in ccsd : 860 2861 2862 Iter. 1: Coupled cluster RSTAR energy : -75.7135033655479077 2863 Iter. 1: Coupled cluster CCSD energy : -75.7135033654011380 2864 2865 CCSD energy converged to within 0.10D-08 is -75.713503365401 2866 Final 2-norm of the CC vector function: 8.65014861D-09 2867 Change in norm^2 of T-amplitudes in this solvent it.: 2.6382021567350478E-011 2868 2869 2870 2871 2872 +--------------------------------------------+ 2873 ! Calculating singlet intermediates for CCLR ! 2874 +--------------------------------------------+ 2875 2876 2877 2878 E-intermediates calculated 2879 Fock-intermediate calculated 2880 Gamma-intermediate calculated 2881 BF-intermediate calculated 2882 C-intermediate calculated 2883 D-intermediate calculated 2884 2885 2886 2887 2888 ******************************************************************* 2889 * * 2890 *<<<<<<<<<<<<< OUTPUT FROM COUPLED CLUSTER RESPONSE >>>>>>>>>>>>>* 2891 * * 2892 *<<<<<<<<<< CALCULATION OF FIRST ORDER PROPERTIES >>>>>>>>>>* 2893 * * 2894 ******************************************************************* 2895 2896 2897 2898 +--------------------------------+ 2899 ! Coupled Cluster model is: CCSD ! 2900 +--------------------------------+ 2901 2902 RPA: call cceq_str 2903 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 2904 Start vector is a CCSD L0 vector 2905 RPA: exit cceq_str 2906 Change in norm^2 of L-amplitudes in this ccmm it.: -4.1901621061768424E-012 2907 Total <Lambda|H|CC> energy: -75.711921361127523 2908 The singles contribution is: 0.0020479527 2909 The doubles contribution is: -0.0004659484 2910 CCFOP: call CC_D1AO to recalc the 1e Density 2911 2912 2913 +--------------------------+ 2914 ! CCSD Natural Occupations ! 2915 +--------------------------+ 2916 2917 2918 Symmetry block number: 1 2919 --------------------- 2920 2921 1.99992863 1.99154326 1.98698713 1.97815188 1.97385293 2922 0.02274038 0.02092725 0.01215842 0.00835921 0.00261660 2923 0.00174105 0.00056733 0.00042593 2924 2925 Sum in this symmetry class: 10.000000 2926 2927 2928 Total Sum of natural occupation numbers: 10.000000 2929 2930 Dynamical correlation move: 0.069536 electrons 2931 2932 2933 ***************************************************************** 2934 **** Output from Coupled Cluster/Molecular Mechanics program **** 2935 ***************************************************************** 2936 2937 2938 +--------------------------------+ 2939 ! Coupled Cluster model is: CCSD ! 2940 +--------------------------------+ 2941 2942 QM3 induced Dipole vector converged in 2 iterations. 2943 Final norm2 of QM3 induced dipole moment vector: 0.346199240324043 2944 2945 2946 E(QM/MM) contribution in iteration 6: -0.0427513845 2947 CC energy in the current CCMM iteration: -75.7546727456 2948 CC energy in the previous CCMM iteration: -75.7546727458 2949 Change in Total energy in this CCMM it.: 0.191875E-09 2950 2951 2952 2953 2954 ------------------------------------------------------------------------ 2955 |<<<<<<<<<<<<<<< The MM/MM classical interaction energy >>>>>>>>>>>>>>>| 2956 ------------------------------------------------------------------------ 2957 | Eelec = Sum_n,s[ (Q_n*Q_s)/|R_n - R_s| ] | -0.03220417 | 2958 ------------------------------------------------------------------------ 2959 | Epol = - 1/2*Sum_a[ MYind_a*E^site_a ] | -0.00996948 | 2960 ------------------------------------------------------------------------ 2961 | Evdw = Sum_a[ A_ma/|R_ma|^12 - B_ma/|R_ma|^6 ] | -0.00165340 | 2962 ------------------------------------------------------------------------ 2963 |**************************************************|*******************| 2964 ------------------------------------------------------------------------ 2965 | E(MM/MM) = Eelec + Epol + Evdw | -0.04382706 | 2966 ------------------------------------------------------------------------ 2967 2968 2969 +======================================================================+ 2970 |<<<<<<<<<<<<<< Final output from CCSD/MM energy program >>>>>>>>>>>>>>| 2971 +======================================================================+ 2972 | Eelec | Epol | Evdw | E(QM/MM) | 2973 +----------------------------------------------------------------------+ 2974 | -0.0364946064 | -0.0051318724 | -0.0011249057 | -0.0427513845 | 2975 +----------------------------------------------------------------------+ 2976 +======================================================================+ 2977 +----------------------------------------------------------------------+ 2978 | <L|H(vac)|CC> | <H(qm)+H(qmmm)> | Delta E(mm/mm) | E_rep | 2979 +----------------------------------------------------------------------+ 2980 | -75.7119213611 | -75.7546727456 | -0.0000184451 | 0.0000000000 | 2981 +======================================================================+ 2982 2983 2984 Maximum inner iterations for t set to 4 in each outer iteration 2985 Maximum inner iterations for t-bar set to 4 in each outer iteration 2986 2987 2988 CCMM equations are converged in 6 outer iterations 2989 CCMM equations are converged in 48 inner iterations 2990 ***************************************************************** 2991 ******* End of Coupled Cluster/Molecular Mechanics program ****** 2992 ***************************************************************** 2993 2994 2995 2996 +--------------------------------------------------------+ 2997 ! Unrelaxed CCSD First-order one-electron properties: ! 2998 +--------------------------------------------------------+ 2999 3000 3001 3002 +-------------------------+ 3003 ! Electric Dipole Moment ! 3004 +-------------------------+ 3005 3006 3007 3008 Total Molecular Dipole Moment 3009 ----------------------------- 3010 3011 au Debye C m (/(10**-30) 3012 3013 x -0.01770972 -0.04501360 -0.15014922 3014 y 0.00528971 0.01344510 0.04484803 3015 z 1.05419854 2.67950524 8.93786741 3016 3017 3018 3019 3020 ******************************************************************* 3021 * * 3022 *<<<<<<<< OUTPUT FROM PROPERTY AND SYMMETRY ANALYSIS >>>>>>>>>* 3023 * * 3024 ******************************************************************* 3025 3026 3027 PUT TRIPLE: XDIPLEN XDIPLEN XDIPLEN ON THE LIST. 3028 3029 PUT TRIPLE: XDIPLEN XDIPLEN YDIPLEN ON THE LIST. 3030 3031 PUT TRIPLE: XDIPLEN XDIPLEN ZDIPLEN ON THE LIST. 3032 3033 PUT TRIPLE: XDIPLEN YDIPLEN XDIPLEN ON THE LIST. 3034 3035 PUT TRIPLE: XDIPLEN YDIPLEN YDIPLEN ON THE LIST. 3036 3037 PUT TRIPLE: XDIPLEN YDIPLEN ZDIPLEN ON THE LIST. 3038 3039 PUT TRIPLE: XDIPLEN ZDIPLEN XDIPLEN ON THE LIST. 3040 3041 PUT TRIPLE: XDIPLEN ZDIPLEN YDIPLEN ON THE LIST. 3042 3043 PUT TRIPLE: XDIPLEN ZDIPLEN ZDIPLEN ON THE LIST. 3044 3045 PUT TRIPLE: YDIPLEN XDIPLEN XDIPLEN ON THE LIST. 3046 3047 PUT TRIPLE: YDIPLEN XDIPLEN YDIPLEN ON THE LIST. 3048 3049 PUT TRIPLE: YDIPLEN XDIPLEN ZDIPLEN ON THE LIST. 3050 3051 PUT TRIPLE: YDIPLEN YDIPLEN XDIPLEN ON THE LIST. 3052 3053 PUT TRIPLE: YDIPLEN YDIPLEN YDIPLEN ON THE LIST. 3054 3055 PUT TRIPLE: YDIPLEN YDIPLEN ZDIPLEN ON THE LIST. 3056 3057 PUT TRIPLE: YDIPLEN ZDIPLEN XDIPLEN ON THE LIST. 3058 3059 PUT TRIPLE: YDIPLEN ZDIPLEN YDIPLEN ON THE LIST. 3060 3061 PUT TRIPLE: YDIPLEN ZDIPLEN ZDIPLEN ON THE LIST. 3062 3063 PUT TRIPLE: ZDIPLEN XDIPLEN XDIPLEN ON THE LIST. 3064 3065 PUT TRIPLE: ZDIPLEN XDIPLEN YDIPLEN ON THE LIST. 3066 3067 PUT TRIPLE: ZDIPLEN XDIPLEN ZDIPLEN ON THE LIST. 3068 3069 PUT TRIPLE: ZDIPLEN YDIPLEN XDIPLEN ON THE LIST. 3070 3071 PUT TRIPLE: ZDIPLEN YDIPLEN YDIPLEN ON THE LIST. 3072 3073 PUT TRIPLE: ZDIPLEN YDIPLEN ZDIPLEN ON THE LIST. 3074 3075 PUT TRIPLE: ZDIPLEN ZDIPLEN XDIPLEN ON THE LIST. 3076 3077 PUT TRIPLE: ZDIPLEN ZDIPLEN YDIPLEN ON THE LIST. 3078 3079 PUT TRIPLE: ZDIPLEN ZDIPLEN ZDIPLEN ON THE LIST. 3080 3081 3082 +-------------------------------+ 3083 ! REQUESTED PROPERTY OPERATORS: ! 3084 +-------------------------------+ 3085 3086 Index Oper. Label Symmetry Transp. PDBS Atom 3087 -------------------------------------------------- 3088 1 HAM0 1 1 T 0 3089 2 XDIPLEN 1 1 F 0 3090 3 YDIPLEN 1 1 F 0 3091 4 ZDIPLEN 1 1 F 0 3092 -------------------------------------------------- 3093 3094 3095 3096 3097 +-------------------------------+ 3098 ! REQUESTED EXPECTATION VALUES: ! 3099 +-------------------------------+ 3100 3101 Index Oper. Label Symmetry 3102 ----------------------------- 3103 ----------------------------- 3104 3105 3106 3107 3108 +------------------------------------+ 3109 ! REQUESTED EFFECTIVE FOCK MATRICES: ! 3110 +------------------------------------+ 3111 3112 Index Oper. Label Symmetry 3113 ----------------------------- 3114 ----------------------------- 3115 3116 3117 3118 3119 +-----------------------------------+ 3120 ! REQUESTED FIRST ORDER XI VECTORS: ! 3121 +-----------------------------------+ 3122 3123 Index Oper. Label relaxed Sym. Frequency 3124 -------------------------------------------------- 3125 1 XDIPLEN F 1 0.000000D+00 3126 2 YDIPLEN F 1 0.000000D+00 3127 3 ZDIPLEN F 1 0.000000D+00 3128 -------------------------------------------------- 3129 3130 3131 3132 3133 +----------------------------------+ 3134 ! REQUESTED FIRST ORDER T VECTORS: ! 3135 +----------------------------------+ 3136 3137 Index Oper. Label relaxed Sym. Frequency 3138 -------------------------------------------------- 3139 1 XDIPLEN F 1 -8.560000D-02 3140 2 XDIPLEN F 1 -4.280000D-02 3141 3 XDIPLEN F 1 4.280000D-02 3142 4 XDIPLEN F 1 8.560000D-02 3143 5 YDIPLEN F 1 -8.560000D-02 3144 6 YDIPLEN F 1 -4.280000D-02 3145 7 YDIPLEN F 1 4.280000D-02 3146 8 YDIPLEN F 1 8.560000D-02 3147 9 ZDIPLEN F 1 -8.560000D-02 3148 10 ZDIPLEN F 1 -4.280000D-02 3149 11 ZDIPLEN F 1 4.280000D-02 3150 12 ZDIPLEN F 1 8.560000D-02 3151 -------------------------------------------------- 3152 3153 3154 3155 3156 +------------------------------------+ 3157 ! REQUESTED FIRST ORDER ETA VECTORS: ! 3158 +------------------------------------+ 3159 3160 Index Oper. Label relaxed Sym. Frequency 3161 -------------------------------------------------- 3162 1 XDIPLEN F 1 0.000000D+00 3163 2 YDIPLEN F 1 0.000000D+00 3164 3 ZDIPLEN F 1 0.000000D+00 3165 -------------------------------------------------- 3166 3167 3168 3169 3170 +-------------------------------------+ 3171 ! REQUESTED FIRST ORDER ZETA VECTORS: ! 3172 +-------------------------------------+ 3173 3174 Index Oper. Label relaxed Sym. Frequency 3175 -------------------------------------------------- 3176 1 XDIPLEN F 1 -8.560000D-02 3177 2 XDIPLEN F 1 -4.280000D-02 3178 3 XDIPLEN F 1 4.280000D-02 3179 4 XDIPLEN F 1 8.560000D-02 3180 5 YDIPLEN F 1 -8.560000D-02 3181 6 YDIPLEN F 1 -4.280000D-02 3182 7 YDIPLEN F 1 4.280000D-02 3183 8 YDIPLEN F 1 8.560000D-02 3184 9 ZDIPLEN F 1 -8.560000D-02 3185 10 ZDIPLEN F 1 -4.280000D-02 3186 11 ZDIPLEN F 1 4.280000D-02 3187 12 ZDIPLEN F 1 8.560000D-02 3188 -------------------------------------------------- 3189 3190 3191 3192 3193 ******************************************************************* 3194 * SOLVING COUPLED CLUSTER RESPONSE EQUATIONS * 3195 ******************************************************************* 3196 3197 3198 3199 3200 +======================================================================+ 3201 ! RHS & ETA VECTORS TO COMPUTE: ! 3202 +======================================================================+ 3203 | TYPE | # VEC. | NEEDED FOR: | 3204 +----------------------------------------------------------------------+ 3205 | O1 | 3 | first-order amplitude equations | 3206 | X1 | 3 | first-order multipliers equations | 3207 +======================================================================+ 3208 3209 3210 3211 +======================================================================+ 3212 ! LINEAR EQUATIONS TO SOLVE: ! 3213 +======================================================================+ 3214 | TYPE | # VEC. | EQUATION: | 3215 +----------------------------------------------------------------------+ 3216 | R1 | 12 | first-order amplitude response | 3217 | L1 | 12 | first-order multiplier response | 3218 +======================================================================+ 3219 3220 3221 3222 +======================================================================+ 3223 ! F MATRIX TRANSFORMATIONS TO COMPUTE: ! 3224 +======================================================================+ 3225 | TYPE | # VEC. | TRANSFORMED: | 3226 +----------------------------------------------------------------------+ 3227 | F1 | 12 | first-order amplitude response (R1) vector | 3228 +======================================================================+ 3229 3230 3231 3232 3233 ------------------------------------------------------------------- 3234 | OUTPUT FROM AMPLITUDE RHS VECTOR SECTION | 3235 ------------------------------------------------------------------- 3236 3237 3238 3239 For the requested 3 1th.-order amplitude rhs vectors "O1 ". 3240 - 0 D matrix transformations 3241 - 0 C matrix transformations 3242 - 0 B matrix transformations 3243 - 0 C{O} matrix transformations 3244 - 0 B{O} matrix transformations 3245 - 0 A{O} matrix transformations 3246 - 3Xi{O} vector calculations 3247 will be performed. 3248 3249 3250 RPA: call cceq_str 3251 Vector nr. 1 of type R1 and symmetry 1 was not found on file. 3252 Vector nr. 2 of type R1 and symmetry 1 was not found on file. 3253 Vector nr. 3 of type R1 and symmetry 1 was not found on file. 3254 Vector nr. 4 of type R1 and symmetry 1 was not found on file. 3255 Vector nr. 5 of type R1 and symmetry 1 was not found on file. 3256 Vector nr. 6 of type R1 and symmetry 1 was not found on file. 3257 Vector nr. 7 of type R1 and symmetry 1 was not found on file. 3258 Vector nr. 8 of type R1 and symmetry 1 was not found on file. 3259 Vector nr. 9 of type R1 and symmetry 1 was not found on file. 3260 Vector nr. 10 of type R1 and symmetry 1 was not found on file. 3261 Vector nr. 11 of type R1 and symmetry 1 was not found on file. 3262 Vector nr. 12 of type R1 and symmetry 1 was not found on file. 3263 RPA: exit cceq_str 3264 RPA: call cceq_str 3265 Vector nr. 1 of type L1 and symmetry 1 was not found on file. 3266 Vector nr. 2 of type L1 and symmetry 1 was not found on file. 3267 Vector nr. 3 of type L1 and symmetry 1 was not found on file. 3268 Vector nr. 4 of type L1 and symmetry 1 was not found on file. 3269 Vector nr. 5 of type L1 and symmetry 1 was not found on file. 3270 Vector nr. 6 of type L1 and symmetry 1 was not found on file. 3271 Vector nr. 7 of type L1 and symmetry 1 was not found on file. 3272 Vector nr. 8 of type L1 and symmetry 1 was not found on file. 3273 Vector nr. 9 of type L1 and symmetry 1 was not found on file. 3274 Vector nr. 10 of type L1 and symmetry 1 was not found on file. 3275 Vector nr. 11 of type L1 and symmetry 1 was not found on file. 3276 Vector nr. 12 of type L1 and symmetry 1 was not found on file. 3277 RPA: exit cceq_str 3278 CCSLV: We stop for now though not fully converged yet 3279 Accumulated inner iterations are: 240 3280 3281 3282 Testing R1 list: 3283 3284 List nr. Label Symmetry Frequency T1-norm T2-norm 3285 1 XDIPLEN 1 -0.0856000000 1.6338445532 0.0449273473 3286 2 XDIPLEN 1 -0.0428000000 1.8470256175 0.0512051570 3287 3 XDIPLEN 1 0.0428000000 2.4276271273 0.0684908941 3288 4 XDIPLEN 1 0.0856000000 2.8312132399 0.0806387569 3289 5 YDIPLEN 1 -0.0856000000 0.1464229129 0.0027809283 3290 6 YDIPLEN 1 -0.0428000000 0.1650630479 0.0031790958 3291 7 YDIPLEN 1 0.0428000000 0.2224163299 0.0044593610 3292 8 YDIPLEN 1 0.0856000000 0.2696572394 0.0055720956 3293 9 ZDIPLEN 1 -0.0856000000 0.9348360260 0.0213730485 3294 10 ZDIPLEN 1 -0.0428000000 1.0614632138 0.0247152602 3295 11 ZDIPLEN 1 0.0428000000 1.4188390039 0.0344119981 3296 12 ZDIPLEN 1 0.0856000000 1.6795499498 0.0416780861 3297 3298 3299 Testing L1 list: 3300 3301 List nr. Label Symmetry Frequency T1-norm T2-norm 3302 1 XDIPLEN 1 -0.0856000000 10.7510147023 0.5913389149 3303 2 XDIPLEN 1 -0.0428000000 9.1544633313 0.5040123946 3304 3 XDIPLEN 1 0.0428000000 6.8496146739 0.3804037307 3305 4 XDIPLEN 1 0.0856000000 5.9977122485 0.3358914590 3306 5 YDIPLEN 1 -0.0856000000 1.0543061723 0.0959885063 3307 6 YDIPLEN 1 -0.0428000000 0.8678626039 0.0766704595 3308 7 YDIPLEN 1 0.0428000000 0.6409618586 0.0534545943 3309 8 YDIPLEN 1 0.0856000000 0.5668305352 0.0460085797 3310 9 ZDIPLEN 1 -0.0856000000 6.1735028144 0.6639222540 3311 10 ZDIPLEN 1 -0.0428000000 5.1499847949 0.5451145904 3312 11 ZDIPLEN 1 0.0428000000 3.7395425754 0.3860621661 3313 12 ZDIPLEN 1 0.0856000000 3.2344690991 0.3310011926 3314 Solvent 1-order response equations not converged in 1 solvent iterations 3315 A New iteration starts 3316 RPA: call cceq_str 3317 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3318 Start vector is a CCSD R1 vector 3319 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3320 Start vector is a CCSD R1 vector 3321 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3322 Start vector is a CCSD R1 vector 3323 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3324 Start vector is a CCSD R1 vector 3325 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3326 Start vector is a CCSD R1 vector 3327 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3328 Start vector is a CCSD R1 vector 3329 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3330 Start vector is a CCSD R1 vector 3331 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3332 Start vector is a CCSD R1 vector 3333 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3334 Start vector is a CCSD R1 vector 3335 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3336 Start vector is a CCSD R1 vector 3337 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3338 Start vector is a CCSD R1 vector 3339 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3340 Start vector is a CCSD R1 vector 3341 RPA: exit cceq_str 3342 RPA: call cceq_str 3343 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3344 Start vector is a CCSD L1 vector 3345 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3346 Start vector is a CCSD L1 vector 3347 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3348 Start vector is a CCSD L1 vector 3349 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3350 Start vector is a CCSD L1 vector 3351 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3352 Start vector is a CCSD L1 vector 3353 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3354 Start vector is a CCSD L1 vector 3355 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3356 Start vector is a CCSD L1 vector 3357 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3358 Start vector is a CCSD L1 vector 3359 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3360 Start vector is a CCSD L1 vector 3361 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3362 Start vector is a CCSD L1 vector 3363 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3364 Start vector is a CCSD L1 vector 3365 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3366 Start vector is a CCSD L1 vector 3367 RPA: exit cceq_str 3368 CCSLV: We stop for now though not fully converged yet 3369 Accumulated inner iterations are: 400 3370 3371 3372 Testing R1 list: 3373 3374 List nr. Label Symmetry Frequency T1-norm T2-norm 3375 1 XDIPLEN 1 -0.0856000000 1.7130843384 0.0471236634 3376 2 XDIPLEN 1 -0.0428000000 1.9300209217 0.0535225590 3377 3 XDIPLEN 1 0.0428000000 2.5226401183 0.0711864064 3378 4 XDIPLEN 1 0.0856000000 2.9352047496 0.0836146851 3379 5 YDIPLEN 1 -0.0856000000 0.1468104420 0.0027881572 3380 6 YDIPLEN 1 -0.0428000000 0.1654788199 0.0031869949 3381 7 YDIPLEN 1 0.0428000000 0.2229339017 0.0044697043 3382 8 YDIPLEN 1 0.0856000000 0.2702645800 0.0055846766 3383 9 ZDIPLEN 1 -0.0856000000 0.9577126478 0.0219154731 3384 10 ZDIPLEN 1 -0.0428000000 1.0854407614 0.0252932609 3385 11 ZDIPLEN 1 0.0428000000 1.4465096730 0.0351042694 3386 12 ZDIPLEN 1 0.0856000000 1.7101037426 0.0424586989 3387 3388 3389 Testing L1 list: 3390 3391 List nr. Label Symmetry Frequency T1-norm T2-norm 3392 1 XDIPLEN 1 -0.0856000000 10.7209836950 0.5912499745 3393 2 XDIPLEN 1 -0.0428000000 9.1292196672 0.5040423857 3394 3 XDIPLEN 1 0.0428000000 6.8308013503 0.3805553395 3395 4 XDIPLEN 1 0.0856000000 5.9810879377 0.3360769403 3396 5 YDIPLEN 1 -0.0856000000 1.0544538236 0.0959519144 3397 6 YDIPLEN 1 -0.0428000000 0.8679440385 0.0766434387 3398 7 YDIPLEN 1 0.0428000000 0.6409873494 0.0534389233 3399 8 YDIPLEN 1 0.0856000000 0.5668434623 0.0459962368 3400 9 ZDIPLEN 1 -0.0856000000 6.1601119674 0.6626235245 3401 10 ZDIPLEN 1 -0.0428000000 5.1387247773 0.5440838326 3402 11 ZDIPLEN 1 0.0428000000 3.7311847414 0.3853745344 3403 12 ZDIPLEN 1 0.0856000000 3.2271275629 0.3304262653 3404 Solvent 1-order response equations not converged in 2 solvent iterations 3405 A New iteration starts 3406 RPA: call cceq_str 3407 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3408 Start vector is a CCSD R1 vector 3409 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3410 Start vector is a CCSD R1 vector 3411 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3412 Start vector is a CCSD R1 vector 3413 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3414 Start vector is a CCSD R1 vector 3415 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3416 Start vector is a CCSD R1 vector 3417 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3418 Start vector is a CCSD R1 vector 3419 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3420 Start vector is a CCSD R1 vector 3421 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3422 Start vector is a CCSD R1 vector 3423 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3424 Start vector is a CCSD R1 vector 3425 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3426 Start vector is a CCSD R1 vector 3427 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3428 Start vector is a CCSD R1 vector 3429 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3430 Start vector is a CCSD R1 vector 3431 RPA: exit cceq_str 3432 RPA: call cceq_str 3433 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3434 Start vector is a CCSD L1 vector 3435 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3436 Start vector is a CCSD L1 vector 3437 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3438 Start vector is a CCSD L1 vector 3439 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3440 Start vector is a CCSD L1 vector 3441 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3442 Start vector is a CCSD L1 vector 3443 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3444 Start vector is a CCSD L1 vector 3445 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3446 Start vector is a CCSD L1 vector 3447 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3448 Start vector is a CCSD L1 vector 3449 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3450 Start vector is a CCSD L1 vector 3451 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3452 Start vector is a CCSD L1 vector 3453 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3454 Start vector is a CCSD L1 vector 3455 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3456 Start vector is a CCSD L1 vector 3457 RPA: exit cceq_str 3458 CCSLV: We stop for now though not fully converged yet 3459 Accumulated inner iterations are: 512 3460 3461 3462 Testing R1 list: 3463 3464 List nr. Label Symmetry Frequency T1-norm T2-norm 3465 1 XDIPLEN 1 -0.0856000000 1.7129398763 0.0471196561 3466 2 XDIPLEN 1 -0.0428000000 1.9298721149 0.0535184010 3467 3 XDIPLEN 1 0.0428000000 2.5224711048 0.0711816085 3468 4 XDIPLEN 1 0.0856000000 2.9350181566 0.0836093423 3469 5 YDIPLEN 1 -0.0856000000 0.1468104563 0.0027881575 3470 6 YDIPLEN 1 -0.0428000000 0.1654788284 0.0031869951 3471 7 YDIPLEN 1 0.0428000000 0.2229339027 0.0044697044 3472 8 YDIPLEN 1 0.0856000000 0.2702645781 0.0055846767 3473 9 ZDIPLEN 1 -0.0856000000 0.9576836054 0.0219147796 3474 10 ZDIPLEN 1 -0.0428000000 1.0854099026 0.0252925117 3475 11 ZDIPLEN 1 0.0428000000 1.4464726336 0.0351033363 3476 12 ZDIPLEN 1 0.0856000000 1.7100616928 0.0424576172 3477 3478 3479 Testing L1 list: 3480 3481 List nr. Label Symmetry Frequency T1-norm T2-norm 3482 1 XDIPLEN 1 -0.0856000000 10.7210081843 0.5912629676 3483 2 XDIPLEN 1 -0.0428000000 9.1292486661 0.5040492434 3484 3 XDIPLEN 1 0.0428000000 6.8308291627 0.3805574499 3485 4 XDIPLEN 1 0.0856000000 5.9811141191 0.3360781178 3486 5 YDIPLEN 1 -0.0856000000 1.0544535556 0.0959520216 3487 6 YDIPLEN 1 -0.0428000000 0.8679440512 0.0766434840 3488 7 YDIPLEN 1 0.0428000000 0.6409874191 0.0534389366 3489 8 YDIPLEN 1 0.0856000000 0.5668435105 0.0459962484 3490 9 ZDIPLEN 1 -0.0856000000 6.1600773780 0.6626378483 3491 10 ZDIPLEN 1 -0.0428000000 5.1387049163 0.5440944958 3492 11 ZDIPLEN 1 0.0428000000 3.7311787640 0.3853809393 3493 12 ZDIPLEN 1 0.0856000000 3.2271249250 0.3304314103 3494 Solvent 1-order response equations not converged in 3 solvent iterations 3495 A New iteration starts 3496 RPA: call cceq_str 3497 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3498 Start vector is a CCSD R1 vector 3499 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3500 Start vector is a CCSD R1 vector 3501 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3502 Start vector is a CCSD R1 vector 3503 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3504 Start vector is a CCSD R1 vector 3505 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3506 Start vector is a CCSD R1 vector 3507 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3508 Start vector is a CCSD R1 vector 3509 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3510 Start vector is a CCSD R1 vector 3511 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3512 Start vector is a CCSD R1 vector 3513 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3514 Start vector is a CCSD R1 vector 3515 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3516 Start vector is a CCSD R1 vector 3517 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3518 Start vector is a CCSD R1 vector 3519 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3520 Start vector is a CCSD R1 vector 3521 RPA: exit cceq_str 3522 RPA: call cceq_str 3523 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3524 Start vector is a CCSD L1 vector 3525 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3526 Start vector is a CCSD L1 vector 3527 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3528 Start vector is a CCSD L1 vector 3529 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3530 Start vector is a CCSD L1 vector 3531 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3532 Start vector is a CCSD L1 vector 3533 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3534 Start vector is a CCSD L1 vector 3535 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3536 Start vector is a CCSD L1 vector 3537 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3538 Start vector is a CCSD L1 vector 3539 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3540 Start vector is a CCSD L1 vector 3541 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3542 Start vector is a CCSD L1 vector 3543 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3544 Start vector is a CCSD L1 vector 3545 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3546 Start vector is a CCSD L1 vector 3547 RPA: exit cceq_str 3548 CCSLV: We stop for now though not fully converged yet 3549 Accumulated inner iterations are: 582 3550 3551 3552 Testing R1 list: 3553 3554 List nr. Label Symmetry Frequency T1-norm T2-norm 3555 1 XDIPLEN 1 -0.0856000000 1.7129401000 0.0471196623 3556 2 XDIPLEN 1 -0.0428000000 1.9298723555 0.0535184077 3557 3 XDIPLEN 1 0.0428000000 2.5224713929 0.0711816167 3558 4 XDIPLEN 1 0.0856000000 2.9350184829 0.0836093517 3559 5 YDIPLEN 1 -0.0856000000 0.1468104562 0.0027881575 3560 6 YDIPLEN 1 -0.0428000000 0.1654788283 0.0031869951 3561 7 YDIPLEN 1 0.0428000000 0.2229339027 0.0044697044 3562 8 YDIPLEN 1 0.0856000000 0.2702645780 0.0055846767 3563 9 ZDIPLEN 1 -0.0856000000 0.9576835851 0.0219147791 3564 10 ZDIPLEN 1 -0.0428000000 1.0854098968 0.0252925116 3565 11 ZDIPLEN 1 0.0428000000 1.4464726509 0.0351033367 3566 12 ZDIPLEN 1 0.0856000000 1.7100617221 0.0424576180 3567 3568 3569 Testing L1 list: 3570 3571 List nr. Label Symmetry Frequency T1-norm T2-norm 3572 1 XDIPLEN 1 -0.0856000000 10.7210081989 0.5912629192 3573 2 XDIPLEN 1 -0.0428000000 9.1292486382 0.5040492223 3574 3 XDIPLEN 1 0.0428000000 6.8308291159 0.3805574461 3575 4 XDIPLEN 1 0.0856000000 5.9811140720 0.3360781166 3576 5 YDIPLEN 1 -0.0856000000 1.0544535603 0.0959520209 3577 6 YDIPLEN 1 -0.0428000000 0.8679440537 0.0766434836 3578 7 YDIPLEN 1 0.0428000000 0.6409874198 0.0534389364 3579 8 YDIPLEN 1 0.0856000000 0.5668435109 0.0459962482 3580 9 ZDIPLEN 1 -0.0856000000 6.1600775230 0.6626378303 3581 10 ZDIPLEN 1 -0.0428000000 5.1387049980 0.5440944812 3582 11 ZDIPLEN 1 0.0428000000 3.7311787914 0.3853809302 3583 12 ZDIPLEN 1 0.0856000000 3.2271249403 0.3304314031 3584 Solvent 1-order response equations not converged in 4 solvent iterations 3585 A New iteration starts 3586 RPA: call cceq_str 3587 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3588 Start vector is a CCSD R1 vector 3589 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3590 Start vector is a CCSD R1 vector 3591 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3592 Start vector is a CCSD R1 vector 3593 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3594 Start vector is a CCSD R1 vector 3595 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3596 Start vector is a CCSD R1 vector 3597 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3598 Start vector is a CCSD R1 vector 3599 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3600 Start vector is a CCSD R1 vector 3601 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3602 Start vector is a CCSD R1 vector 3603 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3604 Start vector is a CCSD R1 vector 3605 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3606 Start vector is a CCSD R1 vector 3607 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3608 Start vector is a CCSD R1 vector 3609 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3610 Start vector is a CCSD R1 vector 3611 RPA: exit cceq_str 3612 RPA: call cceq_str 3613 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS 3614 Start vector is a CCSD L1 vector 3615 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS 3616 Start vector is a CCSD L1 vector 3617 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS 3618 Start vector is a CCSD L1 vector 3619 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS 3620 Start vector is a CCSD L1 vector 3621 Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS 3622 Start vector is a CCSD L1 vector 3623 Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS 3624 Start vector is a CCSD L1 vector 3625 Vector nr. 7 of symmetry 1 found on file - RESTART SUCCESS 3626 Start vector is a CCSD L1 vector 3627 Vector nr. 8 of symmetry 1 found on file - RESTART SUCCESS 3628 Start vector is a CCSD L1 vector 3629 Vector nr. 9 of symmetry 1 found on file - RESTART SUCCESS 3630 Start vector is a CCSD L1 vector 3631 Vector nr. 10 of symmetry 1 found on file - RESTART SUCCESS 3632 Start vector is a CCSD L1 vector 3633 Vector nr. 11 of symmetry 1 found on file - RESTART SUCCESS 3634 Start vector is a CCSD L1 vector 3635 Vector nr. 12 of symmetry 1 found on file - RESTART SUCCESS 3636 Start vector is a CCSD L1 vector 3637 RPA: exit cceq_str 3638 3639 3640 Testing R1 list: 3641 3642 List nr. Label Symmetry Frequency T1-norm T2-norm 3643 1 XDIPLEN 1 -0.0856000000 1.7129400997 0.0471196623 3644 2 XDIPLEN 1 -0.0428000000 1.9298723551 0.0535184077 3645 3 XDIPLEN 1 0.0428000000 2.5224713924 0.0711816167 3646 4 XDIPLEN 1 0.0856000000 2.9350184822 0.0836093517 3647 5 YDIPLEN 1 -0.0856000000 0.1468104562 0.0027881575 3648 6 YDIPLEN 1 -0.0428000000 0.1654788283 0.0031869951 3649 7 YDIPLEN 1 0.0428000000 0.2229339027 0.0044697044 3650 8 YDIPLEN 1 0.0856000000 0.2702645780 0.0055846767 3651 9 ZDIPLEN 1 -0.0856000000 0.9576835857 0.0219147791 3652 10 ZDIPLEN 1 -0.0428000000 1.0854098972 0.0252925116 3653 11 ZDIPLEN 1 0.0428000000 1.4464726511 0.0351033367 3654 12 ZDIPLEN 1 0.0856000000 1.7100617223 0.0424576180 3655 3656 3657 Testing L1 list: 3658 3659 List nr. Label Symmetry Frequency T1-norm T2-norm 3660 1 XDIPLEN 1 -0.0856000000 10.7210081951 0.5912629208 3661 2 XDIPLEN 1 -0.0428000000 9.1292486368 0.5040492230 3662 3 XDIPLEN 1 0.0428000000 6.8308291157 0.3805574462 3663 4 XDIPLEN 1 0.0856000000 5.9811140720 0.3360781167 3664 5 YDIPLEN 1 -0.0856000000 1.0544535604 0.0959520209 3665 6 YDIPLEN 1 -0.0428000000 0.8679440537 0.0766434836 3666 7 YDIPLEN 1 0.0428000000 0.6409874198 0.0534389364 3667 8 YDIPLEN 1 0.0856000000 0.5668435109 0.0459962482 3668 9 ZDIPLEN 1 -0.0856000000 6.1600775184 0.6626378314 3669 10 ZDIPLEN 1 -0.0428000000 5.1387049954 0.5440944819 3670 11 ZDIPLEN 1 0.0428000000 3.7311787903 0.3853809306 3671 12 ZDIPLEN 1 0.0856000000 3.2271249396 0.3304314033 3672 Solvent 1-order response equations converged in 4 solvent iterations 3673 3674 Solution of CC response equations completed. 3675 3676 3677 ******************************************************************* 3678 * * 3679 *<<<<<<<< OUTPUT FROM COUPLED CLUSTER QUADRATIC RESPONSE >>>>>>>>>* 3680 * * 3681 *<<<<<<<< CALCULATION OF CC HYPERPOLARIZABILITIES >>>>>>>>>* 3682 * * 3683 ******************************************************************* 3684 3685 3686 3687 For the requested 27 quadratic response functions 3688 - 18 G matrix transformations 3689 - 30 B matrix transformations 3690 - 30 K matrix transformations 3691 - 0 F matrix transformations 3692 - 24 F{O} matrix transformations 3693 - 36 ETA{O} vector calculations 3694 - 0 Xksi{O2} x L1 and Eta{O2} x R1 dot products 3695 - 0 X1 x R2 dot products 3696 will be performed. 3697 3698 3699 +--------------------------------------------------+ 3700 | total time for 18 G transforms.: 0.57 secs.| 3701 +==================================================+ 3702 3703 3704 3705>>> Time used for 18 G matrix transformations: 0.57 seconds. 3706 +--------------------------------------------------+ 3707 | total time for 30 B transforms.: 0.83 secs.| 3708 +==================================================+ 3709 3710 3711 3712>>> Time used for 30 B matrix transformations: 0.83 seconds. 3713 3714 3715 +-----------------+ 3716 ! ENTERED CC_KMAT ! 3717 +-----------------+ 3718 3719 LISTA : L1 3720 LISTB : L1 3721 FILBMA: R1 3722 NKTRAN: 30 3723 IOPTRES: 5 3724 K matrix transformation for ITRAN, 1 3725 IADRTH: 1 3726 LISTA,IDLSTA:L1 3 3727 LISTB,IDLSTB:L1 3 3728 ISYMA,ISYMB,ISYMAB: 1 1 1 3729 Printing norm2 TGCMO in KMAT: 1.1333537630298696E-002 3730 Printing first contribution. Norm2 of singles: 6.3002102501335359E-003 Norm2 of doubles: 1.8330412369939996E-002 3731 K matrix transformation for ITRAN, 2 3732 IADRTH: 1 3733 LISTA,IDLSTA:L1 3 3734 LISTB,IDLSTB:L1 1 3735 ISYMA,ISYMB,ISYMAB: 1 1 1 3736 Printing norm2 TGCMO in KMAT: 1.7367250221576307E-002 3737 Printing first contribution. Norm2 of singles: 9.6695947232201315E-003 Norm2 of doubles: 2.8106878089452992E-002 3738 Printing second contribution. Norm2 of singles: 1.0179633015872531E-002 Norm2 of doubles: 2.8569377561190313E-002 3739 K matrix transformation for ITRAN, 3 3740 IADRTH: 1 3741 LISTA,IDLSTA:L1 2 3742 LISTB,IDLSTB:L1 2 3743 ISYMA,ISYMB,ISYMAB: 1 1 1 3744 Printing norm2 TGCMO in KMAT: 1.4922921775314129E-002 3745 Printing first contribution. Norm2 of singles: 1.1305210122499351E-002 Norm2 of doubles: 3.2133908303362164E-002 3746 K matrix transformation for ITRAN, 4 3747 IADRTH: 1 3748 LISTA,IDLSTA:L1 2 3749 LISTB,IDLSTB:L1 4 3750 ISYMA,ISYMB,ISYMAB: 1 1 1 3751 Printing norm2 TGCMO in KMAT: 9.9835121942340281E-003 3752 Printing first contribution. Norm2 of singles: 7.5519435470913967E-003 Norm2 of doubles: 2.1483287640160355E-002 3753 Printing second contribution. Norm2 of singles: 7.2139746682598422E-003 Norm2 of doubles: 2.1174008221994157E-002 3754 K matrix transformation for ITRAN, 5 3755 IADRTH: 1 3756 LISTA,IDLSTA:L1 3 3757 LISTB,IDLSTB:L1 7 3758 ISYMA,ISYMB,ISYMAB: 1 1 1 3759 Printing norm2 TGCMO in KMAT: 7.5018373754455695E-005 3760 Printing first contribution. Norm2 of singles: 1.2577516229841620E-006 Norm2 of doubles: 1.4761693096313081E-005 3761 Printing second contribution. Norm2 of singles: 6.7537350855405970E-004 Norm2 of doubles: 1.3756531580172726E-003 3762 K matrix transformation for ITRAN, 6 3763 IADRTH: 1 3764 LISTA,IDLSTA:L1 7 3765 LISTB,IDLSTB:L1 1 3766 ISYMA,ISYMB,ISYMAB: 1 1 1 3767 Printing norm2 TGCMO in KMAT: 1.7367250221576307E-002 3768 Printing first contribution. Norm2 of singles: 1.0364702459564213E-003 Norm2 of doubles: 2.1102765793510488E-003 3769 Printing second contribution. Norm2 of singles: 2.0236207915962910E-006 Norm2 of doubles: 2.3107415561646960E-005 3770 K matrix transformation for ITRAN, 7 3771 IADRTH: 1 3772 LISTA,IDLSTA:L1 2 3773 LISTB,IDLSTB:L1 6 3774 ISYMA,ISYMB,ISYMAB: 1 1 1 3775 Printing norm2 TGCMO in KMAT: 9.0702706524560089E-005 3776 Printing first contribution. Norm2 of singles: 2.0077514789951494E-006 Norm2 of doubles: 2.3530160975487263E-005 3777 Printing second contribution. Norm2 of singles: 1.3173204667368435E-003 Norm2 of doubles: 2.3992588391648206E-003 3778 K matrix transformation for ITRAN, 8 3779 IADRTH: 1 3780 LISTA,IDLSTA:L1 6 3781 LISTB,IDLSTB:L1 4 3782 ISYMA,ISYMB,ISYMAB: 1 1 1 3783 Printing norm2 TGCMO in KMAT: 9.9835121942340281E-003 3784 Printing first contribution. Norm2 of singles: 8.7998969274565800E-004 Norm2 of doubles: 1.6034377312499196E-003 3785 Printing second contribution. Norm2 of singles: 1.2859282956496890E-006 Norm2 of doubles: 1.5453145931313524E-005 3786 K matrix transformation for ITRAN, 9 3787 IADRTH: 1 3788 LISTA,IDLSTA:L1 3 3789 LISTB,IDLSTB:L1 11 3790 ISYMA,ISYMB,ISYMAB: 1 1 1 3791 Printing norm2 TGCMO in KMAT: 2.4617688537176240E-003 3792 Printing first contribution. Norm2 of singles: 1.0675715502485939E-003 Norm2 of doubles: 1.0209451011379930E-003 3793 Printing second contribution. Norm2 of singles: 3.6780214204481594E-003 Norm2 of doubles: 2.8325831243070382E-003 3794 K matrix transformation for ITRAN, 10 3795 IADRTH: 1 3796 LISTA,IDLSTA:L1 11 3797 LISTB,IDLSTB:L1 1 3798 ISYMA,ISYMB,ISYMAB: 1 1 1 3799 Printing norm2 TGCMO in KMAT: 1.7367250221576307E-002 3800 Printing first contribution. Norm2 of singles: 5.6453091234634888E-003 Norm2 of doubles: 4.3499849643737765E-003 3801 Printing second contribution. Norm2 of singles: 1.7386662004472962E-003 Norm2 of doubles: 1.6168989506281184E-003 3802 K matrix transformation for ITRAN, 11 3803 IADRTH: 1 3804 LISTA,IDLSTA:L1 2 3805 LISTB,IDLSTB:L1 10 3806 ISYMA,ISYMB,ISYMAB: 1 1 1 3807 Printing norm2 TGCMO in KMAT: 3.2613411560270863E-003 3808 Printing first contribution. Norm2 of singles: 1.9340611481782413E-003 Norm2 of doubles: 1.8186528154238572E-003 3809 Printing second contribution. Norm2 of singles: 6.8716686615839656E-003 Norm2 of doubles: 5.1643553287269769E-003 3810 K matrix transformation for ITRAN, 12 3811 IADRTH: 1 3812 LISTA,IDLSTA:L1 10 3813 LISTB,IDLSTB:L1 4 3814 ISYMA,ISYMB,ISYMAB: 1 1 1 3815 Printing norm2 TGCMO in KMAT: 9.9835121942340281E-003 3816 Printing first contribution. Norm2 of singles: 4.5899995912858840E-003 Norm2 of doubles: 3.4483778028657638E-003 3817 Printing second contribution. Norm2 of singles: 1.2262283499964301E-003 Norm2 of doubles: 1.1819043187699507E-003 3818 K matrix transformation for ITRAN, 13 3819 IADRTH: 1 3820 LISTA,IDLSTA:L1 7 3821 LISTB,IDLSTB:L1 7 3822 ISYMA,ISYMB,ISYMAB: 1 1 1 3823 Printing norm2 TGCMO in KMAT: 7.5018373754455695E-005 3824 Printing first contribution. Norm2 of singles: 4.5380726763694622E-007 Norm2 of doubles: 1.1289471925002797E-006 3825 K matrix transformation for ITRAN, 14 3826 IADRTH: 1 3827 LISTA,IDLSTA:L1 6 3828 LISTB,IDLSTB:L1 6 3829 ISYMA,ISYMB,ISYMAB: 1 1 1 3830 Printing norm2 TGCMO in KMAT: 9.0702706524560089E-005 3831 Printing first contribution. Norm2 of singles: 7.8176452834409183E-007 Norm2 of doubles: 1.7147767864704459E-006 3832 K matrix transformation for ITRAN, 15 3833 IADRTH: 1 3834 LISTA,IDLSTA:L1 7 3835 LISTB,IDLSTB:L1 11 3836 ISYMA,ISYMB,ISYMAB: 1 1 1 3837 Printing norm2 TGCMO in KMAT: 2.4617688537176240E-003 3838 Printing first contribution. Norm2 of singles: 1.1391899645185205E-004 Norm2 of doubles: 2.1983330208798091E-004 3839 Printing second contribution. Norm2 of singles: 1.0465456504614073E-006 Norm2 of doubles: 7.8459446104509218E-006 3840 K matrix transformation for ITRAN, 16 3841 IADRTH: 1 3842 LISTA,IDLSTA:L1 6 3843 LISTB,IDLSTB:L1 10 3844 ISYMA,ISYMB,ISYMAB: 1 1 1 3845 Printing norm2 TGCMO in KMAT: 3.2613411560270863E-003 3846 Printing first contribution. Norm2 of singles: 2.2039703135768611E-004 Norm2 of doubles: 3.7981843579625214E-004 3847 Printing second contribution. Norm2 of singles: 1.7547116420546929E-006 Norm2 of doubles: 1.2842858128448317E-005 3848 K matrix transformation for ITRAN, 17 3849 IADRTH: 1 3850 LISTA,IDLSTA:L1 11 3851 LISTB,IDLSTB:L1 11 3852 ISYMA,ISYMB,ISYMAB: 1 1 1 3853 Printing norm2 TGCMO in KMAT: 2.4617688537176240E-003 3854 Printing first contribution. Norm2 of singles: 7.2867893458974020E-004 Norm2 of doubles: 1.5108588264655934E-003 3855 K matrix transformation for ITRAN, 18 3856 IADRTH: 1 3857 LISTA,IDLSTA:L1 10 3858 LISTB,IDLSTB:L1 10 3859 ISYMA,ISYMB,ISYMAB: 1 1 1 3860 Printing norm2 TGCMO in KMAT: 3.2613411560270863E-003 3861 Printing first contribution. Norm2 of singles: 1.3963771204464248E-003 Norm2 of doubles: 2.6818488480777024E-003 3862 K matrix transformation for ITRAN, 19 3863 IADRTH: 1 3864 LISTA,IDLSTA:L1 3 3865 LISTB,IDLSTB:L1 5 3866 ISYMA,ISYMB,ISYMAB: 1 1 1 3867 Printing norm2 TGCMO in KMAT: 1.0174308061371139E-004 3868 Printing first contribution. Norm2 of singles: 1.6266727799097774E-006 Norm2 of doubles: 1.9623393780555965E-005 3869 Printing second contribution. Norm2 of singles: 1.2714275607969470E-003 Norm2 of doubles: 2.1763629852872557E-003 3870 K matrix transformation for ITRAN, 20 3871 IADRTH: 1 3872 LISTA,IDLSTA:L1 2 3873 LISTB,IDLSTB:L1 8 3874 ISYMA,ISYMB,ISYMAB: 1 1 1 3875 Printing norm2 TGCMO in KMAT: 6.9114253915246253E-005 3876 Printing first contribution. Norm2 of singles: 1.5909580714305798E-006 Norm2 of doubles: 1.8235322306368430E-005 3877 Printing second contribution. Norm2 of singles: 7.5476683438091389E-004 Norm2 of doubles: 1.6157502790475843E-003 3878 K matrix transformation for ITRAN, 21 3879 IADRTH: 1 3880 LISTA,IDLSTA:L1 7 3881 LISTB,IDLSTB:L1 5 3882 ISYMA,ISYMB,ISYMAB: 1 1 1 3883 Printing norm2 TGCMO in KMAT: 1.0174308061371139E-004 3884 Printing first contribution. Norm2 of singles: 5.9591712843535415E-007 Norm2 of doubles: 1.4943193422852289E-006 3885 Printing second contribution. Norm2 of singles: 8.3177355340632648E-007 Norm2 of doubles: 1.6825709390617166E-006 3886 K matrix transformation for ITRAN, 22 3887 IADRTH: 1 3888 LISTA,IDLSTA:L1 6 3889 LISTB,IDLSTB:L1 8 3890 ISYMA,ISYMB,ISYMAB: 1 1 1 3891 Printing norm2 TGCMO in KMAT: 6.9114253915246253E-005 3892 Printing first contribution. Norm2 of singles: 6.1168241522959978E-007 Norm2 of doubles: 1.3334705684567837E-006 3893 Printing second contribution. Norm2 of singles: 4.6120452529359727E-007 Norm2 of doubles: 1.2190172725428868E-006 3894 K matrix transformation for ITRAN, 23 3895 IADRTH: 1 3896 LISTA,IDLSTA:L1 11 3897 LISTB,IDLSTB:L1 5 3898 ISYMA,ISYMB,ISYMAB: 1 1 1 3899 Printing norm2 TGCMO in KMAT: 1.0174308061371139E-004 3900 Printing first contribution. Norm2 of singles: 1.3564490097698617E-006 Norm2 of doubles: 1.0350000459206728E-005 3901 Printing second contribution. Norm2 of singles: 2.1060562222025605E-004 Norm2 of doubles: 3.4039736325666925E-004 3902 K matrix transformation for ITRAN, 24 3903 IADRTH: 1 3904 LISTA,IDLSTA:L1 10 3905 LISTB,IDLSTB:L1 8 3906 ISYMA,ISYMB,ISYMAB: 1 1 1 3907 Printing norm2 TGCMO in KMAT: 6.9114253915246253E-005 3908 Printing first contribution. Norm2 of singles: 1.3879492532679683E-006 Norm2 of doubles: 1.0012249041834189E-005 3909 Printing second contribution. Norm2 of singles: 1.2885536584335196E-004 Norm2 of doubles: 2.6139822158344509E-004 3910 K matrix transformation for ITRAN, 25 3911 IADRTH: 1 3912 LISTA,IDLSTA:L1 3 3913 LISTB,IDLSTB:L1 9 3914 ISYMA,ISYMB,ISYMAB: 1 1 1 3915 Printing norm2 TGCMO in KMAT: 3.8033926325810718E-003 3916 Printing first contribution. Norm2 of singles: 1.6508140558714210E-003 Norm2 of doubles: 1.5805466690954248E-003 3917 Printing second contribution. Norm2 of singles: 6.3571454289331709E-003 Norm2 of doubles: 4.7235862894735442E-003 3918 K matrix transformation for ITRAN, 26 3919 IADRTH: 1 3920 LISTA,IDLSTA:L1 2 3921 LISTB,IDLSTB:L1 12 3922 ISYMA,ISYMB,ISYMAB: 1 1 1 3923 Printing norm2 TGCMO in KMAT: 2.1570884201809215E-003 3924 Printing first contribution. Norm2 of singles: 1.2810951238793561E-003 Norm2 of doubles: 1.2037064166925788E-003 3925 Printing second contribution. Norm2 of singles: 4.1427413057543933E-003 Norm2 of doubles: 3.2376510667239304E-003 3926 K matrix transformation for ITRAN, 27 3927 IADRTH: 1 3928 LISTA,IDLSTA:L1 7 3929 LISTB,IDLSTB:L1 9 3930 ISYMA,ISYMB,ISYMAB: 1 1 1 3931 Printing norm2 TGCMO in KMAT: 3.8033926325810718E-003 3932 Printing first contribution. Norm2 of singles: 1.7615447435866978E-004 Norm2 of doubles: 3.3994679345331942E-004 3933 Printing second contribution. Norm2 of singles: 1.8248673214962307E-006 Norm2 of doubles: 1.2929842811358889E-005 3934 K matrix transformation for ITRAN, 28 3935 IADRTH: 1 3936 LISTA,IDLSTA:L1 6 3937 LISTB,IDLSTB:L1 12 3938 ISYMA,ISYMB,ISYMAB: 1 1 1 3939 Printing norm2 TGCMO in KMAT: 2.1570884201809215E-003 3940 Printing first contribution. Norm2 of singles: 1.4603279836045260E-004 Norm2 of doubles: 2.5159997025403811E-004 3941 Printing second contribution. Norm2 of singles: 1.0518245611623083E-006 Norm2 of doubles: 8.0687357987616698E-006 3942 K matrix transformation for ITRAN, 29 3943 IADRTH: 1 3944 LISTA,IDLSTA:L1 11 3945 LISTB,IDLSTB:L1 9 3946 ISYMA,ISYMB,ISYMAB: 1 1 1 3947 Printing norm2 TGCMO in KMAT: 3.8033926325810718E-003 3948 Printing first contribution. Norm2 of singles: 1.1268062227692192E-003 Norm2 of doubles: 2.3352943460403582E-003 3949 Printing second contribution. Norm2 of singles: 1.3000170065932371E-003 Norm2 of doubles: 2.3876614268864647E-003 3950 K matrix transformation for ITRAN, 30 3951 IADRTH: 1 3952 LISTA,IDLSTA:L1 10 3953 LISTB,IDLSTB:L1 12 3954 ISYMA,ISYMB,ISYMAB: 1 1 1 3955 Printing norm2 TGCMO in KMAT: 2.1570884201809215E-003 3956 Printing first contribution. Norm2 of singles: 9.2504578497006550E-004 Norm2 of doubles: 1.7774354755293014E-003 3957 Printing second contribution. Norm2 of singles: 8.1697967411032812E-004 Norm2 of doubles: 1.7492340220699270E-003 3958 +==================================================+ 3959 3960 3961 3962>>> Time used for 30 K matrix transformations: 0.28 seconds. 3963 3964>>> Time used for 24 F{O} matrix transform.: 0.01 seconds. 3965 3966>>> Time used for 36 ETA{O} vector calculat.: 0.02 seconds. 3967 3968>>> Time used for 0 Xksi{O} and Eta{O2} vector calculat.: 0.00 seconds. 3969 3970>>> Total time for 27 quadratic response func.: 1.70 seconds. 3971 3972 3973 +---------------------------------------------------------------------------------------+ 3974 ! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES ! 3975 +---------------------------------------------------------------------------------------+ 3976 3977 3978 A operator B operator C operator property 3979------------------------------------------------------------------------------------------------------ 3980 3981 XDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -0.85151847 3982 3983 XDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 0.11419348 3984 3985 XDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -18.242156 3986 3987 XDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 0.11419348 3988 3989 XDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.22651071E-01 3990 3991 XDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -0.76524453E-02 3992 3993 XDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -18.242156 3994 3995 XDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.76524453E-02 3996 3997 XDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -0.50421530 3998 3999 YDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 0.12003950 4000 4001 YDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.23059199E-01 4002 4003 YDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -0.76379737E-02 4004 4005 YDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -0.23059199E-01 4006 4007 YDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 0.12151228E-01 4008 4009 YDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -0.91025205 4010 4011 YDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -0.76379737E-02 4012 4013 YDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.91025205 4014 4015 YDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 0.98289762E-01 4016 4017 ZDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -18.268447 4018 4019 ZDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.72944893E-02 4020 4021 ZDIPLEN (unrel.) -0.0856 XDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -0.50320756 4022 4023 ZDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -0.72944893E-02 4024 4025 ZDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 -0.87262953 4026 4027 ZDIPLEN (unrel.) -0.0856 YDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 0.95052360E-01 4028 4029 ZDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 XDIPLEN (unrel.) 0.0428 -0.50320756 4030 4031 ZDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 YDIPLEN (unrel.) 0.0428 0.95052360E-01 4032 4033 ZDIPLEN (unrel.) -0.0856 ZDIPLEN (unrel.) 0.0428 ZDIPLEN (unrel.) 0.0428 -11.278042 4034 4035 4036 +---------------------------------------------------------------------------------------+ 4037 ! FINAL CCSD AVERAGES FOR SECOND HARMONIC GENERATION ! 4038 +---------------------------------------------------------------------------------------+ 4039 4040 4041 4042 4043 4044 4045 +----------+----------+----------+----------+----------+ 4046 | Property:| Freq_A: | Freq_B: | Freq_C: | Value: | 4047 |----------+----------+----------+----------+----------| 4048 | Dipole_x | 0.0000 | 0.0000 | 0.0000 | -0.0177 | 4049 | Dipole_y | 0.0000 | 0.0000 | 0.0000 | 0.0053 | 4050 | Dipole_z | 0.0000 | 0.0000 | 0.0000 | 1.0542 | 4051 |----------+----------+----------+----------+----------| 4052 | beta_x | -0.0856 | 0.0428 | 0.0428 | -1.3780 | 4053 | beta_y | -0.0856 | 0.0428 | 0.0428 | 0.2244 | 4054 | beta_z | -0.0856 | 0.0428 | 0.0428 | -30.4267 | 4055 +----------+----------+----------+----------+----------+ 4056 | mu*bet_x | -0.0856 | 0.0428 | 0.0428 | 0.0244 | 4057 | mu*bet_y | -0.0856 | 0.0428 | 0.0428 | 0.0012 | 4058 | mu*bet_z | -0.0856 | 0.0428 | 0.0428 | -32.0758 | 4059 +----------+----------+----------+----------+----------+ 4060 | mu*bet | -0.0856 | 0.0428 | 0.0428 | -32.0502 | 4061 +----------+----------+----------+----------+----------+ 4062 | |mu*bet| | -0.0856 | 0.0428 | 0.0428 | 32.0758 | 4063 +----------+----------+----------+----------+----------+ 4064 | <beta> | -0.0856 | 0.0428 | 0.0428 | 0.0000 | 4065 +----------+----------+----------+----------+----------+ 4066 4067 4068------------------------------------------------------------------------------------------------------ 4069 4070 4071 4072 4073 4074 ******************************************************************************* 4075 ******************************************************************************* 4076 * * 4077 * * 4078 * SUMMARY OF COUPLED CLUSTER CALCULATION * 4079 * * 4080 * * 4081 ******************************************************************************* 4082 ******************************************************************************* 4083 4084 CCSD Total energy: -75.7546727456 4085 CCSD E(QM/MM) : -0.0427513845 4086 4087 4088 4089 ******************************************************************************* 4090 ******************************************************************************* 4091 * * 4092 * * 4093 * END OF COUPLED CLUSTER CALCULATION * 4094 * * 4095 * * 4096 ******************************************************************************* 4097 ******************************************************************************* 4098 4099 4100 >>>> CPU and wall time for CC : 13.294 17.271 4101 4102 4103 Date and time (Linux) : Sun Sep 8 20:41:34 2013 4104 Host name : lpqlx131.ups-tlse.fr 4105 4106 4107 .-------------------------------------. 4108 | End of Coupled Cluster Section (CC) | 4109 `-------------------------------------' 4110 4111 >>>> Total CPU time used in DALTON: 13.33 seconds 4112 >>>> Total wall time used in DALTON: 17.30 seconds 4113 4114 4115 Date and time (Linux) : Sun Sep 8 20:41:34 2013 4116 Host name : lpqlx131.ups-tlse.fr 4117