test026.input.out 43.4 KB
Newer Older
Ask Hjorth Larsen's avatar
Ask Hjorth Larsen committed
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969
   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
                               ^^^^^         ^^^^^^^                                               
                              ^^^^^^^        ^^^ ^^^                                               
                              ^^^^^^^       ^^^^ ^^^                                               
                              ^^^ ^^^       ^^^^ ^^^                                               
                              ^^^ ^^^^      ^^^  ^^^                                               
                              ^^^  ^^ ^^^^^  ^^  ^^^^                                              
                             ^^^^      ^^^^   ^   ^^^                                              
                             ^   ^^^   ^^^^   ^^^^  ^                                              
                            ^   ^^^^    ^^    ^^^^   ^                                             
                        ^^^^^   ^^^^^   ^^   ^^^^^   ^^^^^                                         
                     ^^^^^^^^   ^^^^^        ^^^^^    ^^^^^^^                                      
                 ^^^^^^^^^^^    ^^^^^^      ^^^^^^^   ^^^^^^^^^^^                                  
               ^^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^   ^^^^^^^^^^^^^                                
               ^^^^^^^^^^^^^   ^^^^             ^^^   ^^^      ^^^^                                
               ^^^^^^^^^^^^^                          ^^^      ^^^^                                
               ^^^^^^^^^^^^^       ^^^^^^^^^^^^        ^^      ^^^^                                
               ^^^^^^^^^^^^      ^^^^^^^^^^^^^^^^      ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^    ^^^^^     ^^^    ^^^^^^     
               ^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^^^   ^^      ^^^^   ^^^^^^^    ^^^   ^^^  ^^^    
               ^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^^^   ^       ^^^^  ^^^    ^^   ^^^   ^^    ^^    
               ^^^^^^^^^^^     ^^^^^^^^^^^^^^^^^^^^            ^^^^  ^^         ^^ ^^  ^^^^^       
               ^^^^^^^^^^      ^^^^^^^^^^^^^^^^^^^^        ^   ^^^^  ^^         ^^ ^^   ^^^^^^     
               ^^^^^^^^          ^^^^^^^^^^^^^^^^          ^   ^^^^  ^^        ^^^^^^^     ^^^^    
               ^^^^^^      ^^^     ^^^^^^^^^^^^     ^      ^   ^^^^  ^^^   ^^^ ^^^^^^^ ^^    ^^    
                         ^^^^^^                    ^^      ^   ^^^^   ^^^^^^^  ^^   ^^ ^^^  ^^^    
                      ^^^^^^^^^^^^             ^^^^^^      ^           ^^^^^  ^^     ^^ ^^^^^^     
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                      
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                         
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^                                             
                               ^^^^^^^^^^^^^^^^^^^^                                                
                                   ^^^^^^^^^^^^                                                    
                                       ^^^^^^                                                      

                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test026.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test026.input.5440
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:30:40 2016 

++ ---------   Input file   ---------

  &SEWARD &END
    Title
    formaldehyde
    Symmetry
    x y
    Basis set
    H.STO-3G....
    H1           0.000000    0.924258   -1.100293 /Angstrom
    End of basis
    Basis set
    C.STO-3G....
    C3           0.000000    0.000000   -0.519589 /Angstrom
    End of basis
    Basis set
    O.STO-3G....
    O            0.000000    0.000000    0.664765 /Angstrom
    End of basis
    RF-input
    PCM-model
    solvent
    water
    end of rf-input
  &SCF &END
    Title
    formaldehyde
    ITERATIONS
      50
    Occupied
      5 1 2 0
  &RASSCF &END
    Title
    h2co
    nActEl
      2 0 0
    Symmetry
      1
    Inactive
      5 0 2 0
    Ras2
      0 1 0 0
    CiRoot
      1 1
      1 
    Iter
      100,20
    LumOrb
  &CASPT2 &End
    Maxiterations
      20
    Convergence
      1.0D-8
    RFPert

-- ----------------------------------

--- Start Module: seward at Fri Oct  7 14:30:41 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:30:41 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Reaction Field integrals (PCM)
                  Two-Electron Repulsion integrals
 
 Title:
                                          formaldehyde                                  
 
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xz-plane  
 
 
                    Character Table for C2v
 
                             E   s(yz) s(xz) C2(z)
                    a1       1     1     1     1  z
                    b1       1    -1     1    -1  x, xz, Ry
                    b2       1     1    -1    -1  y, yz, Rx
                    a2       1    -1    -1     1  xy, Rz, I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:H.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       1        X                  
      Basis set label:C.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:O.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  8.000000 au
      Associated Actual Charge     8.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               0.000000       1.746594      -2.079252              0.000000       0.924258      -1.100293
        2      H1               0.000000      -1.746594      -2.079252              0.000000      -0.924258      -1.100293
        3      C3               0.000000       0.000000      -0.981881              0.000000       0.000000      -0.519589
        4      O                0.000000       0.000000       1.256224              0.000000       0.000000       0.664765
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H1            3 C3            4 O     
    1 H1       0.000000
    2 H1       3.493189        0.000000
    3 C3       2.062721        2.062721        0.000000
    4 O        3.765102        3.765102        2.238105        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H1            3 C3            4 O     
    1 H1       0.000000
    2 H1       1.848516        0.000000
    3 C3       1.091545        1.091545        0.000000
    4 O        1.992406        1.992406        1.184354        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      1 H1       3 C3       2 H1       115.72
                      1 H1       3 C3       4 O        122.14
                      2 H1       3 C3       4 O        122.14
 
 
            Nuclear Potential Energy             31.80010140 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   b2   a2 
      Basis functions            7    2    3    0
 
--- Stop Module:  seward at Fri Oct  7 14:30:41 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:30:42 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:30:42 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                    formaldehyde                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:30:41 2016        
 
 
       Title:
        formaldehyde                                                            
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.00000   0.92426  -1.10029
       2   C3         0.00000   0.00000  -0.51959
       3   O          0.00000   0.00000   0.66477
       4   H1         0.00000  -0.92426  -1.10029
      --------------------------------------------
      Nuclear repulsion energy =   31.800101
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4
                                    a1  b1  b2  a2
      Frozen orbitals                0   0   0   0
      Occupied orbitals              5   1   2   0
      Secondary orbitals             2   1   1   0
      Deleted orbitals               0   0   0   0
      Total number of orbitals       7   2   3   0
      Number of basis functions      7   2   3   0
 
      Molecular charge                           0.000
 
 
      Polarizable Continuum Model (PCM) activated
      Solvent:water
      Version: Dielectric
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core               50
      Maximum number of NDDO SCF iterations            50
      Maximum number of HF  SCF iterations             50
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1   -112.08270728   -163.05857595     46.29353405  0.00E+00   0.69E+00*  0.24E+00*   0.56E+01   0.21E+02   NoneDa    0.
   2   -112.28453791   -162.33894551     45.37207298 -0.20E+00*  0.32E+00*  0.13E+00*   0.19E+01   0.12E+01   Damp      0.
   3   -112.33686064   -163.01639420     45.99719894 -0.52E-01*  0.19E+00*  0.71E-01*   0.33E+00   0.13E+00   Damp      0.
   4   -112.34943620   -162.72588028     45.69410946 -0.13E-01*  0.79E-01*  0.33E-01*   0.72E-01   0.37E-01   Damp      0.
   5   -112.35262558   -162.86659521     45.83163501 -0.32E-02*  0.27E-01*  0.33E-01*   0.14E-01   0.57E-02   QNRc2D    0.
   6   -112.35363423   -162.81834027     45.78237142 -0.10E-02*  0.19E-02*  0.12E-02*   0.21E-02   0.15E-02   QNRc2D    0.
   7   -112.35364526   -162.81571528     45.77973539 -0.11E-04*  0.21E-02*  0.70E-03*   0.15E-02   0.37E-03   QNRc2D    0.
   8   -112.35364957   -162.81335990     45.77737570 -0.43E-05*  0.69E-04*  0.41E-04    0.54E-03   0.14E-03   QNRc2D    0.
   9   -112.35364958   -162.81342164     45.77743743 -0.90E-08*  0.45E-05   0.32E-05    0.90E-04   0.36E-04   QNRc2D    0.
  10   -112.35364958   -162.81340130     45.77741710 -0.38E-10   0.30E-06   0.21E-06    0.52E-05   0.44E-05   QNRc2D    0.
 
       Convergence after 10 Macro Iterations and  1 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -112.3536495837
      One-electron energy                            -162.8134013021
      Two-electron energy                              45.7774170990
      Nuclear repulsion energy                          4.6823346194
      Kinetic energy (interpolated)                   111.4657332608
      Virial theorem                                    1.0079658232
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000002146
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a1 
 
          Orbital        1         2         3         4         5         6
          Energy      -20.3138  -11.1312   -1.3612   -0.8054   -0.5560    0.6449
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    0.0000
 
        1 H1    1s     -0.0004   -0.0093   -0.0445   -0.3706    0.2227   -1.2796
        2 C3    1s     -0.0005    0.9926    0.1269    0.1847    0.0295   -0.2030
        3 C3    2s      0.0079    0.0333   -0.2746   -0.5737   -0.0837    1.2937
        4 C3    2pz     0.0067    0.0008   -0.1627    0.2295   -0.4417   -0.4950
        5 O     1s     -0.9942    0.0000    0.2186   -0.1005   -0.0932    0.0239
        6 O     2s     -0.0267   -0.0060   -0.7577    0.4371    0.5015   -0.1312
        7 O     2pz     0.0061    0.0014    0.1806    0.1752    0.6848    0.1997

      Molecular orbitals for symmetry species 2: b1 
 
          Orbital        1         2
          Energy       -0.4626    0.2939
          Occ. No.      2.0000    0.0000
 
        1 C3    2px     0.6008   -0.8315
        2 O     2px     0.6766    0.7710

      Molecular orbitals for symmetry species 3: b2 
 
          Orbital        1         2         3
          Energy       -0.6463   -0.3527    0.7561
          Occ. No.      2.0000    2.0000    0.0000
 
        1 H1    1s      0.4011    0.5244   -1.2037
        2 C3    2py     0.5336    0.1950    1.1631
        3 O     2py     0.4583   -0.8601   -0.3351
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      C3      O     
      1s     0.9366  1.9937  1.9980
      2s     0.0000  1.1281  1.8590
      2px    0.0000  0.9031  1.0969
      2pz    0.0000  0.8536  1.3571
      2py    0.0000  1.0332  1.9040
      Total  0.9366  5.9116  8.2151
 
      N-E    0.0634  0.0884 -0.2151
 
      Total electronic charge=   16.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=   -1.6279           Total=    1.6279
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0726
                    XX=  -10.3899              XY=    0.0000              XZ=    0.0000              YY=  -10.4821
                    YZ=    0.0000              ZZ=  -11.1297
      In traceless form (Debye*Ang)
                    XX=    0.4160              XY=    0.0000              XZ=    0.0000              YY=    0.2777
                    YZ=    0.0000              ZZ=   -0.6936
--- Stop Module:  scf at Fri Oct  7 14:30:43 2016 /rc=0 ---
*** 
--- Start Module: rasscf at Fri Oct  7 14:30:44 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:30:44 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      formaldehyde                                                                                                            
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:30:41 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.00000   0.92426  -1.10029
       2   C3         0.00000   0.00000  -0.51959
       3   O          0.00000   0.00000   0.66477
       4   H1         0.00000  -0.92426  -1.10029
      --------------------------------------------
      Nuclear repulsion energy =   31.800101
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons          14
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                7
      Number of active orbitals                  1
      Number of secondary orbitals               4
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          5   0   2   0
      Active orbitals                            0   1   0   0
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   1   0   0
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                         2   1   1   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  7   2   3   0
 
      CI expansion specifications:
         ----------------------------
 
      Number of configuration state fnc.         1
      Number of determinants                     1
      Number of root(s) required                 1
      Root chosen for geometry opt.              1
      CI root used                               1
      highest root included in the CI            1
      max. size of the explicit Hamiltonian      1
 
      Optimization specifications:
         ----------------------------
 
      RASSCF algorithm: Conventional
      Maximum number of macro iterations       100
      Maximum number of SX iterations           20
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
 
      Polarizable Continuum Model (PCM) activated
      Solvent:water
      Version: Dielectric
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium
 
       Reaction field from state:            1
      The MO-coefficients are taken from the file:
      INPORB                                                                                                                          
      Title: SCF orbitals                                                                  
 
      Total molecular charge    0.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            Wave function  control section                                            *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
                          RASSCF iterations: Energy and convergence statistics
                          ----------------------------------------------------
 
      Iter CI   SX   CI       RASSCF       Energy    max ROT   max BLB   max BLB  Level Ln srch  Step   QN    Time(min)
          iter iter root      energy       change     param    element    value    shift minimum  type update     CPU
        1   1    2    1  -112.35364958    0.00E+00   0.18E-06    5   6 1 -0.42E-06   0.00   0.00     SX     NO      0.00
        2   1    2    1  -112.35364958   -0.18E-12   0.47E-07    5   6 1 -0.11E-06   0.00   0.00     SX     NO      0.00
        3   1    1    1  -112.35364958   -0.43E-13   0.00E+00    5   6 1 -0.31E-07   0.00   0.00     SX     NO      0.00
        4   1    1    1  -112.35364958    0.00E+00   0.00E+00    5   6 1 -0.31E-07   0.00   0.00     SX     NO      0.00
      Convergence after  4 iterations
        5   1    1    1  -112.35364958    0.00E+00   0.00E+00    5   6 1 -0.31E-07   0.00   0.00     SX     NO      0.00
 
      ************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************
 
      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.
 
      printout of CI-coefficients larger than  0.05 for root  1
      energy=    -112.353650
      conf/sym  2     Coeff  Weight
             1  2   1.00000 1.00000
 
      Natural orbitals and occupation numbers for root  1
      sym 2:   2.000000
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          14
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                7
      Number of active orbitals                  1
      Number of secondary orbitals               4
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            0   0   0   0
      Inactive orbitals                          5   0   2   0
      Active orbitals                            0   1   0   0
      RAS1 orbitals                              0   0   0   0
      RAS2 orbitals                              0   1   0   0
      RAS3 orbitals                              0   0   0   0
      Secondary orbitals                         2   1   1   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  7   2   3   0
 
 
      CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.         1
      Number of determinants                     1
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1
 
      Polarizable Continuum Model (PCM) activated
      Solvent:water
      Version: Dielectric
      Average area for surface element on the cavity boundary: 0.4000 Angstrom^2
      Minimum radius for added spheres: 0.2000 Angstrom
      Calculation type    : equilibrium
 
       Reaction field from state:            1
 
 
      Final optimization conditions:
      ------------------------------
 
      Average CI energy                            -112.35364958
      RASSCF energy for state  1                   -112.35364958
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients               0.000E+00
      Max non-diagonal density matrix element     0.000E+00
      Maximum BLB matrix element                 -0.306E-07
      (orbital pair   5,   6 in symmetry   1)
      Norm of electronic gradient            0.520E-07
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =       -112.35364958
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a1 
 
 
      Orbital            1         2         3         4         5
      Energy      -20.3138  -11.1312   -1.3612   -0.8054   -0.5560
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000
 
    1 H1    1s     -0.0004   -0.0093   -0.0445   -0.3706    0.2227
    2 C3    1s     -0.0005    0.9926    0.1269    0.1847    0.0295
    3 C3    2s      0.0079    0.0333   -0.2746   -0.5737   -0.0837
    4 C3    2pz     0.0067    0.0008   -0.1627    0.2295   -0.4417
    5 O     1s     -0.9942    0.0000    0.2186   -0.1005   -0.0932
    6 O     2s     -0.0267   -0.0060   -0.7577    0.4371    0.5015
    7 O     2pz     0.0061    0.0014    0.1806    0.1752    0.6848
 
 
 
      Molecular orbitals for symmetry species 2: b1 
 
 
      Orbital            1
      Energy        0.0000
      Occ. No.      2.0000
 
    1 C3    2px     0.6008
    2 O     2px     0.6766
 
 
 
      Molecular orbitals for symmetry species 3: b2 
 
 
      Orbital            1         2
      Energy       -0.6463   -0.3527
      Occ. No.      2.0000    2.0000
 
    1 H1    1s      0.4011    0.5244
    2 C3    2py     0.5336    0.1950
    3 O     2py     0.4583   -0.8601

      Von Neumann Entropy (Root  1) =  0.00000
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      C3      O     
      1s     0.9366  1.9937  1.9980
      2s     0.0000  1.1281  1.8590
      2px    0.0000  0.9031  1.0969
      2pz    0.0000  0.8536  1.3571
      2py    0.0000  1.0332  1.9040
      Total  0.9366  5.9116  8.2151
 
      N-E    0.0634  0.0884 -0.2151
 
      Total electronic charge=   16.000000
 
      Total            charge=    0.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=   -1.6279           Total=    1.6279
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0726
                    XX=  -10.3899              XY=    0.0000              XZ=    0.0000              YY=  -10.4821
                    YZ=    0.0000              ZZ=  -11.1297
      In traceless form (Debye*Ang)
                    XX=    0.4160              XY=    0.0000              XZ=    0.0000              YY=    0.2777
                    YZ=    0.0000              ZZ=   -0.6936
      Average orbitals are written to the RASORB           file
      Natural orbitals for root   1 are written to the RASORB.1         file
      Spin density orbitals for root   1 are written to the SPDORB.1         file
 
--- Stop Module:  rasscf at Fri Oct  7 14:30:45 2016 /rc=0 ---
*** 
--- Start Module: caspt2 at Fri Oct  7 14:30:46 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module CASPT2 with 2000 MB of memory
                                              at 14:30:46 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons          10
      Number of electrons in active shells       2
      Max number of holes in RAS1 space          0
      Max number of electrons in RAS3 space      0
      Number of inactive orbitals                5
      Number of active orbitals                  1
      Number of secondary orbitals               4
      Spin quantum number                      0.0
      State symmetry                             1
      Number of configuration state fnc.         1
      Number of root(s) available                1
      Root passed to geometry opt.               1
      A file JOBMIX will be created.
      This is a closed shell RHF reference function
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1   2   3   4
                                                a1  b1  b2  a2
      Frozen orbitals                            2   0   0   0
      Inactive orbitals                          3   0   2   0
      Active orbitals                            0   1   0   0
      Secondary orbitals                         2   1   1   0
      Deleted orbitals                           0   0   0   0
      Number of basis functions                  7   2   3   0
 
 
      Reaction field specifications:
      ------------------------------
 
      An external reaction field was determined previously and added to the one-electron hamiltonian.
      It will not be reevaluated even though dynamic correlation may change the density.
 
 
      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: STANDARD IPEA           
      The CANONICAL keyword was not used in the RASSCF program.
      Therefore, input orbitals should be transformed.
      The input orbitals and the CI vector will be transformed.
 
--------------------------------------------------------------------------------
 Estimated memory requirements:
  POLY3 :                   100022
  MKRHS :                   100095
  SIGMA :                   100438
  DIADNS:                       90
  PRPCTL:                   100690
 Available workspace:    262143975
 
********************************************************************************
 Multistate initialization phase begins for group   1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
  Multi-state initialization phase finished.
********************************************************************************
Compute H0 matrices for state   1
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
  H0 matrices have been computed.
 
********************************************************************************
  CASPT2 EQUATION SOLUTION
--------------------------------------------------------------------------------
  Total nr of CASPT2 parameters:
   Before reduction:         133
   After  reduction:         103
-------------------------------------------------------------------------------------------------------------------
 
  FINAL CASPT2 RESULT:
 
      Reference energy:        -112.3536495837
      E2 (Non-variational):      -0.1109983720
      E2 (Variational):          -0.1109983720
      Total energy:            -112.4646479557
      Residual norm:              0.0000000034
      Reference weight:           0.95166
 
      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.0272807197
      One Inactive Excited:          -0.0410415149
      Two Inactive Excited:          -0.0426761375
 
 
----------------------------------------------------------------------------------------------------
 Report on small energy denominators, large coefficients, and large energy contributions.
Denominators, etc.
CASE  SYMM ACTIVE-MIX  NON-ACTIVE INDICES          DENOMINATOR     RHS VALUE       COEFFICIENT     CONTRIBUTION
BVATP    1  Mu1.0001  Se2.002 Se2.002               1.51315478      0.20027480     -0.13235579     -0.02650753
BJATP    2  Mu2.0001  In1.004 Se2.002 Se1.006       2.20686665      0.07491487     -0.03394626     -0.00254308
BJATP    2  Mu2.0001  In1.003 Se2.002 Se1.007       3.07804509     -0.12145853      0.03945963     -0.00479271
BJATP    2  Mu2.0001  In1.005 Se2.002 Se1.007       2.27284635     -0.11052110      0.04862674     -0.00537428
BJATP    2  Mu2.0001  In3.001 Se3.003 Se2.002       2.15898907     -0.06853910      0.03174592     -0.00217584
BJATM    2  Mu2.0001  In1.003 Se2.002 Se1.007       3.07804509     -0.10798539      0.03508246     -0.00378839
BJATM    2  Mu2.0001  In1.005 Se2.002 Se1.007       2.27284635     -0.17361755      0.07638772     -0.01326225
BJATM    2  Mu2.0001  In3.001 Se3.003 Se2.002       2.15898907      0.08048039     -0.03727689     -0.00300006
BJATM    2  Mu2.0001  In3.002 Se3.003 Se2.002       1.86536035     -0.07612940      0.04081217     -0.00310701
BJAIP    1  Se1.006 In1.004 Se1.006 In1.004         2.90057852      0.08747476     -0.03015769     -0.00263804
BJAIP    1  Se2.002 In1.004 Se2.002 In1.004         2.19868695      0.05762426     -0.02620849     -0.00151024
BJAIP    1  Se1.007 In1.005 Se1.007 In1.005         3.03253792      0.09798053     -0.03230975     -0.00316573
BJAIP    1  Se3.003 In3.001 Se3.003 In3.001         2.80482335      0.09009840     -0.03212266     -0.00289420
BJAIP    1  Se1.006 In3.001 Se1.006 In3.002         2.28883590      0.05859996     -0.02560252     -0.00150031
BJAIP    1  Se3.003 In3.002 Se3.003 In3.002         2.21756591      0.06480822     -0.02922494     -0.00189402
BJAIP    3  Se1.006 In1.004 Se3.003 In3.001         2.85270093     -0.10314814      0.03615806     -0.00372964
BJAIP    3  Se1.006 In1.004 Se3.003 In3.002         2.55907221     -0.07402071      0.02892482     -0.00214104
 
********************************************************************************
  CASPT2 PROPERTY SECTION
--------------------------------------------------------------------------------
 
 
      Mulliken population Analysis:
      -----------------------------
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      C3      O     
      1s     0.9385  1.9937  1.9980
      2s     0.0000  1.1297  1.8585
      2px    0.0000  0.9096  1.0934
      2pz    0.0000  0.8551  1.3523
      2py    0.0000  1.0350  1.8977
      Total  0.9385  5.9232  8.1999
 
      N-E    0.0615  0.0768 -0.1999
 
      Total electronic charge=   16.000000
 
      Total            charge=    0.000000
 
      Expectation values of various properties:
      -----------------------------------------
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=   -1.5224           Total=    1.5224
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0726
                    XX=  -10.3846              XY=    0.0000              XZ=    0.0000              YY=  -10.5077
                    YZ=    0.0000              ZZ=  -11.1783
      In traceless form (Debye*Ang)
                    XX=    0.4584              XY=    0.0000              XZ=    0.0000              YY=    0.2737
                    YZ=    0.0000              ZZ=   -0.7321
 
  Total CASPT2 energies:
      CASPT2 Root  1     Total energy:   -112.46464796
 
      ********************************************************************************
      CASPT2 TIMING INFO:             CPU(s)          I/O(s)  
        Inizialization                    0.00            0.01
        CASPT2 equations                  0.01            0.20
        Properties                        0.04            0.09
        Gradient/MS coupling              0.00            0.00
       Total time                         0.05            0.30
 
  A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED.
********************************************************************************
 
  Memory allocation map at Finish
  ---------------------
 
  FldNam   VarTyp            ID            Length             iPos
  - - - - - - - - - - - - - - - - - - - - - - - - -
  LCI       REAL             30                  1            2639392
  - - - - - - - - - - - - - - - - - - - - - - - - -
--- Stop Module:  caspt2 at Fri Oct  7 14:30:46 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:30:47 2016 /rc=0 ---
--- Module auto spent 7 seconds