Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09
 Initial command:
 /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254211/Gau-9935.inp" -scrdir="/scratch/webmo-13362/254211/"
 Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID=      9936.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                12-Apr-2018 
 ******************************************
 %NProcShared=12
 Will use up to   12 processors via shared memory.
 --------------------------------------------
 #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
 --------------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ---
 CO2
 ---
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 C
 O                    1    B1
 O                    1    B2       2    A1
       Variables:
  B1                    1.275                    
  B2                    1.275                    
  A1                  180.                       
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.275          estimate D2E/DX2                !
 ! R2    R(1,3)                  1.275          estimate D2E/DX2                !
 ! A1    L(2,1,3,-1,-1)        180.0            estimate D2E/DX2                !
 ! A2    L(2,1,3,-2,-2)        180.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.275000
      3          8           0        0.000000    0.000000   -1.275000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.275000   0.000000
     3  O    1.275000   2.550000   0.000000
 Stoichiometry    CO2
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.275000
      3          8           0        0.000000    0.000000   -1.275000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000      9.7181792      9.7181792
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        53.1252413330 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  5.01D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1431732.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -188.545108608     A.U. after   11 cycles
            NFock= 11  Conv=0.92D-09     -V/T= 2.0128

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
                 (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.25658 -19.25657 -10.42015  -1.11325  -1.07401
 Alpha  occ. eigenvalues --   -0.58080  -0.51182  -0.47971  -0.47971  -0.36613
 Alpha  occ. eigenvalues --   -0.36613
 Alpha virt. eigenvalues --   -0.03511  -0.03511   0.02081   0.37364   0.48475
 Alpha virt. eigenvalues --    0.48475   0.53033   0.59485   0.79117   0.86553
 Alpha virt. eigenvalues --    0.86553   0.92550   1.01492   1.01492   1.32482
 Alpha virt. eigenvalues --    1.34151   1.34151   1.43544   1.43545   1.73493
 Alpha virt. eigenvalues --    1.73493   1.81226   1.94389   1.94390   1.98678
 Alpha virt. eigenvalues --    1.98678   2.37549   2.76520   2.76520   2.78564
 Alpha virt. eigenvalues --    2.95317   3.61592   4.23779   4.33830
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.296552   0.480398   0.480398
     2  O    0.480398   7.915288  -0.024361
     3  O    0.480398  -0.024361   7.915288
 Mulliken charges:
               1
     1  C    0.742651
     2  O   -0.371325
     3  O   -0.371325
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.742651
     2  O   -0.371325
     3  O   -0.371325
 Electronic spatial extent (au):  <R**2>=            129.3202
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -14.9175   YY=            -14.9175   ZZ=            -19.1738
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4188   YY=              1.4188   ZZ=             -2.8375
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -11.0592 YYYY=            -11.0592 ZZZZ=           -116.2049 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.6864 XXZZ=            -21.0990 YYZZ=            -21.0990
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.312524133296D+01 E-N=-5.487123564567D+02  KE= 1.861696709911D+02
 Symmetry AG   KE= 1.005284187805D+02
 Symmetry B1G  KE= 6.999014281084D-34
 Symmetry B2G  KE= 4.855741852213D+00
 Symmetry B3G  KE= 4.855741852214D+00
 Symmetry AU   KE= 1.364652743950D-34
 Symmetry B1U  KE= 6.874253345137D+01
 Symmetry B2U  KE= 3.593617527392D+00
 Symmetry B3U  KE= 3.593617527392D+00
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.158218313
      3        8           0.000000000    0.000000000    0.158218313
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.158218313 RMS     0.074584828

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.158218313 RMS     0.111877242
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.74643
           R2           0.00000   0.74643
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  0
     Eigenvalues ---    0.03345   0.03345   0.74643   0.74643
 RFO step:  Lambda=-6.19347756D-02 EMin= 3.34529067D-02
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.13839896 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 1.01D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.40940  -0.15822   0.00000  -0.19573  -0.19573   2.21368
    R2        2.40940  -0.15822   0.00000  -0.19573  -0.19573   2.21368
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.158218     0.000450     NO 
 RMS     Force            0.111877     0.000300     NO 
 Maximum Displacement     0.195726     0.001800     NO 
 RMS     Displacement     0.138399     0.001200     NO 
 Predicted change in Energy=-3.334002D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.171426
      3          8           0        0.000000    0.000000   -1.171426
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.171426   0.000000
     3  O    1.171426   2.342853   0.000000
 Stoichiometry    CO2
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.171426
      3          8           0        0.000000    0.000000   -1.171426
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.5126483     11.5126483
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        57.8223958033 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  4.48D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254211/Gau-9936.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG)
                 (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU)
 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       1 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1431732.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -188.580919559     A.U. after   11 cycles
            NFock= 11  Conv=0.17D-08     -V/T= 2.0090
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000   -0.004827054
      3        8           0.000000000    0.000000000    0.004827054
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004827054 RMS     0.002275495

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004827054 RMS     0.003413243
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.58D-02 DEPred=-3.33D-02 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 2.77D-01 DXNew= 5.0454D-01 8.3039D-01
 Trust test= 1.07D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.76507
           R2           0.01864   0.76507
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03345   0.03345   0.74643   0.78371
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529067D-02
 Quartic linear search produced a step of  0.02208.
 Iteration  1 RMS(Cart)=  0.00305519 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.16D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.21368  -0.00483  -0.00432   0.00000  -0.00432   2.20935
    R2        2.21368  -0.00483  -0.00432   0.00000  -0.00432   2.20935
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.004827     0.000450     NO 
 RMS     Force            0.003413     0.000300     NO 
 Maximum Displacement     0.004321     0.001800     NO 
 RMS     Displacement     0.003055     0.001200     NO 
 Predicted change in Energy=-2.708190D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.169140   0.000000
     3  O    1.169140   2.338280   0.000000
 Stoichiometry    CO2
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.5577213     11.5577213
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        57.9354751465 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  4.47D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254211/Gau-9936.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG)
                 (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG)
                 (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                 (PIU) (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=1431732.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -188.580940221     A.U. after    7 cycles
            NFock=  7  Conv=0.15D-08     -V/T= 2.0089
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000057972
      3        8           0.000000000    0.000000000   -0.000057972
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000057972 RMS     0.000027328

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000057972 RMS     0.000040992
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -2.07D-05 DEPred=-2.71D-05 R= 7.63D-01
 TightC=F SS=  1.41D+00  RLast= 6.11D-03 DXNew= 8.4853D-01 1.8331D-02
 Trust test= 7.63D-01 RLast= 6.11D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           0.93852
           R2           0.19209   0.93852
           A1           0.00000   0.00000   0.03345
           A2           0.00000   0.00000   0.00000   0.03345
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.03345   0.03345   0.74643   1.13061
 RFO step:  Lambda= 0.00000000D+00 EMin= 3.34529067D-02
 Quartic linear search produced a step of -0.01177.
 Iteration  1 RMS(Cart)=  0.00003597 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 3.16D-13 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20935   0.00006   0.00005   0.00000   0.00005   2.20941
    R2        2.20935   0.00006   0.00005   0.00000   0.00005   2.20941
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000058     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.000051     0.001800     YES
 RMS     Displacement     0.000036     0.001200     YES
 Predicted change in Energy=-2.972329D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1691         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.1691         -DE/DX =    0.0001              !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.169140   0.000000
     3  O    1.169140   2.338280   0.000000
 Stoichiometry    CO2
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.5577213     11.5577213

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
                 (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.23659 -19.23658 -10.38529  -1.16099  -1.11965
 Alpha  occ. eigenvalues --   -0.56233  -0.51655  -0.51277  -0.51277  -0.36997
 Alpha  occ. eigenvalues --   -0.36997
 Alpha virt. eigenvalues --    0.02993   0.02993   0.08435   0.36577   0.47260
 Alpha virt. eigenvalues --    0.47260   0.58436   0.73527   0.78154   0.87419
 Alpha virt. eigenvalues --    0.87419   1.03778   1.04166   1.04166   1.37743
 Alpha virt. eigenvalues --    1.39387   1.39387   1.40642   1.40642   1.72628
 Alpha virt. eigenvalues --    1.72628   1.83356   2.02762   2.02763   2.12108
 Alpha virt. eigenvalues --    2.12108   2.72081   2.91525   2.95404   2.95404
 Alpha virt. eigenvalues --    3.04935   3.74172   4.38898   4.45005
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.105472   0.587521   0.587521
     2  O    0.587521   7.793863  -0.021642
     3  O    0.587521  -0.021642   7.793863
 Mulliken charges:
               1
     1  C    0.719485
     2  O   -0.359743
     3  O   -0.359743
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.719485
     2  O   -0.359743
     3  O   -0.359743
 Electronic spatial extent (au):  <R**2>=            113.6498
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -14.4507   YY=            -14.4507   ZZ=            -18.9143
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4879   YY=              1.4879   ZZ=             -2.9758
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -10.3562 YYYY=            -10.3562 ZZZZ=           -100.4916 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.4521 XXZZ=            -18.0707 YYZZ=            -18.0707
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.793547514647D+01 E-N=-5.588931048716D+02  KE= 1.869162976446D+02
 Symmetry AG   KE= 1.008895059766D+02
 Symmetry B1G  KE= 1.112121814133D-33
 Symmetry B2G  KE= 4.896534081206D+00
 Symmetry B3G  KE= 4.896534081206D+00
 Symmetry AU   KE= 1.943271305173D-34
 Symmetry B1U  KE= 6.901041097183D+01
 Symmetry B2U  KE= 3.611656266871D+00
 Symmetry B3U  KE= 3.611656266871D+00
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Final structure in terms of initial Z-matrix:
 C
 O,1,B1
 O,1,B2,2,A1
      Variables:
 B1=1.16914002
 B2=1.16914002
 A1=180.
 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1O2\BESSELMAN\12-Apr-2018\0
 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CO2\\0,1\C,0.,0.,0.\O,
 0.,0.,1.1691400222\O,0.,0.,-1.1691400222\\Version=EM64L-G09RevD.01\Sta
 te=1-SGG\HF=-188.5809402\RMSD=1.539e-09\RMSF=2.733e-05\Dipole=0.,0.,0.
 \Quadrupole=1.1061999,1.1061999,-2.2123997,0.,0.,0.\PG=D*H [O(C1),C*(O
 1.O1)]\\@


 KINETICS       FACT
 ---------  =  -------
 MECHANISM     FICTION
 Job cpu time:       0 days  0 hours  0 minutes 41.7 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 18:01:34 2018.
 Link1:  Proceeding to internal job step number  2.
 --------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 --------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "/scratch/webmo-13362/254211/Gau-9936.chk"
 ---
 CO2
 ---
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 C,0,0.,0.,0.
 O,0,0.,0.,1.1691400222
 O,0,0.,0.,-1.1691400222
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1691         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1691         calculate D2E/DX2 analytically  !
 ! A1    L(2,1,3,-1,-1)        180.0            calculate D2E/DX2 analytically  !
 ! A2    L(2,1,3,-2,-2)        180.0            calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  C    0.000000
     2  O    1.169140   0.000000
     3  O    1.169140   2.338280   0.000000
 Stoichiometry    CO2
 Framework group  D*H[O(C),C*(O.O)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
      2          8           0        0.000000    0.000000    1.169140
      3          8           0        0.000000    0.000000   -1.169140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     11.5577213     11.5577213
 Standard basis: 6-31G(d) (6D, 7F)
 There are    14 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     4 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     5 symmetry adapted cartesian basis functions of B3U symmetry.
 There are    14 symmetry adapted basis functions of AG  symmetry.
 There are     2 symmetry adapted basis functions of B1G symmetry.
 There are     4 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are    10 symmetry adapted basis functions of B1U symmetry.
 There are     5 symmetry adapted basis functions of B2U symmetry.
 There are     5 symmetry adapted basis functions of B3U symmetry.
    45 basis functions,    84 primitive gaussians,    45 cartesian basis functions
    11 alpha electrons       11 beta electrons
       nuclear repulsion energy        57.9354751465 Hartrees.
 NAtoms=    3 NActive=    3 NUniq=    2 SFac= 2.25D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 NBasis=    45 RedAO= T EigKep=  4.47D-03  NBF=    14     2     4     4     1    10     5     5
 NBsUse=    45 1.00D-06 EigRej= -1.00D+00 NBFU=    14     2     4     4     1    10     5     5
 Initial guess from the checkpoint file:  "/scratch/webmo-13362/254211/Gau-9936.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
                 (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=1431732.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -188.580940221     A.U. after    1 cycles
            NFock=  1  Conv=0.41D-09     -V/T= 2.0089
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    45
 NBasis=    45 NAE=    11 NBE=    11 NFC=     0 NFV=     0
 NROrb=     45 NOA=    11 NOB=    11 NVA=    34 NVB=    34
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     4 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=1406006.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 4.16D-15 1.11D-08 XBig12= 9.63D+00 1.31D+00.
      9 vectors produced by pass  2 Test12= 4.16D-15 1.11D-08 XBig12= 3.75D-02 6.58D-02.
      9 vectors produced by pass  3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03.
      9 vectors produced by pass  4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04.
      7 vectors produced by pass  5 Test12= 4.16D-15 1.11D-08 XBig12= 4.99D-09 3.71D-05.
      2 vectors produced by pass  6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06.
      1 vectors produced by pass  7 Test12= 4.16D-15 1.11D-08 XBig12= 1.72D-14 5.10D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.01D-16
 Solved reduced A of dimension    55 with     9 vectors.
 Isotropic polarizability for W=    0.000000       12.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
                 (PIU) (PIG) (PIG)
       Virtual   (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
                 (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)
                 (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)
                 (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
                 (SGG) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -19.23659 -19.23658 -10.38529  -1.16099  -1.11965
 Alpha  occ. eigenvalues --   -0.56233  -0.51655  -0.51277  -0.51277  -0.36997
 Alpha  occ. eigenvalues --   -0.36997
 Alpha virt. eigenvalues --    0.02993   0.02993   0.08435   0.36577   0.47260
 Alpha virt. eigenvalues --    0.47260   0.58436   0.73527   0.78154   0.87419
 Alpha virt. eigenvalues --    0.87419   1.03778   1.04166   1.04166   1.37743
 Alpha virt. eigenvalues --    1.39387   1.39387   1.40642   1.40642   1.72628
 Alpha virt. eigenvalues --    1.72628   1.83356   2.02762   2.02763   2.12108
 Alpha virt. eigenvalues --    2.12108   2.72081   2.91525   2.95404   2.95404
 Alpha virt. eigenvalues --    3.04935   3.74172   4.38898   4.45005
          Condensed to atoms (all electrons):
               1          2          3
     1  C    4.105472   0.587521   0.587521
     2  O    0.587521   7.793864  -0.021642
     3  O    0.587521  -0.021642   7.793864
 Mulliken charges:
               1
     1  C    0.719485
     2  O   -0.359743
     3  O   -0.359743
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.719485
     2  O   -0.359743
     3  O   -0.359743
 APT charges:
               1
     1  C    1.086347
     2  O   -0.543173
     3  O   -0.543173
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.086347
     2  O   -0.543173
     3  O   -0.543173
 Electronic spatial extent (au):  <R**2>=            113.6498
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -14.4507   YY=            -14.4507   ZZ=            -18.9143
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.4879   YY=              1.4879   ZZ=             -2.9758
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -10.3562 YYYY=            -10.3562 ZZZZ=           -100.4916 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.4521 XXZZ=            -18.0707 YYZZ=            -18.0707
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 5.793547514647D+01 E-N=-5.588931050815D+02  KE= 1.869162977722D+02
 Symmetry AG   KE= 1.008895059947D+02
 Symmetry B1G  KE= 1.112121807315D-33
 Symmetry B2G  KE= 4.896534097300D+00
 Symmetry B3G  KE= 4.896534097300D+00
 Symmetry AU   KE= 1.943271260189D-34
 Symmetry B1U  KE= 6.901041100206D+01
 Symmetry B2U  KE= 3.611656290458D+00
 Symmetry B3U  KE= 3.611656290458D+00
  Exact polarizability:   7.689   0.000   7.689   0.000   0.000  22.073
 Approx polarizability:   9.915   0.000   9.915   0.000   0.000  46.777
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 PrsmSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 CoulSu:  requested number of processors reduced to:  10 ShMem   1 Linda.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.1258   -2.1258    0.0007    0.0008    0.0016  639.9951
 Low frequencies ---  639.9951 1372.1785 2436.5869
 Diagonal vibrational polarizability:
        2.0183733       2.0183733       2.4738044
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     PIU                    PIU                    SGG
 Frequencies --    639.9951               639.9951              1372.1785
 Red. masses --     12.8774                12.8774                15.9949
 Frc consts  --      3.1076                 3.1076                17.7441
 IR Inten    --     30.7200                30.7200                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.42   0.78   0.00     0.78   0.42   0.00     0.00   0.00   0.00
     2   8     0.16  -0.29   0.00    -0.29  -0.16   0.00     0.00   0.00   0.71
     3   8     0.16  -0.29   0.00    -0.29  -0.16   0.00     0.00   0.00  -0.71
                      4
                     SGU
 Frequencies --   2436.5869
 Red. masses --     12.8774
 Frc consts  --     45.0444
 IR Inten    --    545.7529
  Atom  AN      X      Y      Z
     1   6     0.00   0.00   0.88
     2   8     0.00   0.00  -0.33
     3   8     0.00   0.00  -0.33

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  8 and mass  15.99491
 Atom     3 has atomic number  8 and mass  15.99491
 Molecular mass:    43.98983 amu.
 Principal axes and moments of inertia in atomic units:
                                 1                 2                 3
     Eigenvalues --            0.000000        156.150261        156.150261
           X                   0.000000          1.000000          0.000000
           Y                   0.000000          0.000000          1.000000
           Z                   1.000000          0.000000          0.000000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      0.55468
 Rotational constant (GHZ):          11.557721
 Zero-point vibrational energy      30437.5 (Joules/Mol)
                                    7.27474 (Kcal/Mol)
 Vibrational temperatures:    920.81   920.81  1974.26  3505.70
          (Kelvin)
 
 Zero-point correction=                           0.011593 (Hartree/Particle)
 Thermal correction to Energy=                    0.014240
 Thermal correction to Enthalpy=                  0.015185
 Thermal correction to Gibbs Free Energy=        -0.009126
 Sum of electronic and zero-point Energies=           -188.569347
 Sum of electronic and thermal Energies=              -188.566700
 Sum of electronic and thermal Enthalpies=            -188.565756
 Sum of electronic and thermal Free Energies=         -188.590066
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    8.936              6.983             51.165
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             37.270
 Rotational               0.592              1.987             13.103
 Vibrational              7.455              2.015              0.792
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.157589D+05          4.197526          9.665160
 Total V=0       0.338799D+10          9.529942         21.943502
 Vib (Bot)       0.511307D-05         -5.291318        -12.183711
 Vib (V=0)       0.109925D+01          0.041098          0.094631
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.114679D+08          7.059484         16.255062
 Rotational      0.268757D+03          2.429360          5.593809
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        8           0.000000000    0.000000000    0.000057966
      3        8           0.000000000    0.000000000   -0.000057966
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000057966 RMS     0.000027325
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000057966 RMS     0.000040988
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        A1        A2
           R1           1.06001
           R2           0.07970   1.06001
           A1           0.00000   0.00000   0.16513
           A2           0.00000   0.00000   0.00000   0.16513
 ITU=  0
     Eigenvalues ---    0.16513   0.16513   0.98032   1.13971
 Angle between quadratic step and forces=   0.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00003596 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 5.21D-14 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.20935   0.00006   0.00000   0.00005   0.00005   2.20941
    R2        2.20935   0.00006   0.00000   0.00005   0.00005   2.20941
    A1        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
    A2        3.14159   0.00000   0.00000   0.00000   0.00000   3.14159
         Item               Value     Threshold  Converged?
 Maximum Force            0.000058     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.000051     0.001800     YES
 RMS     Displacement     0.000036     0.001200     YES
 Predicted change in Energy=-2.948154D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1691         -DE/DX =    0.0001              !
 ! R2    R(1,3)                  1.1691         -DE/DX =    0.0001              !
 ! A1    L(2,1,3,-1,-1)        180.0            -DE/DX =    0.0                 !
 ! A2    L(2,1,3,-2,-2)        180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1O2\BESSELMAN\12-Apr-2018\0
 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
 \\CO2\\0,1\C,0.,0.,0.\O,0.,0.,1.1691400222\O,0.,0.,-1.1691400222\\Vers
 ion=EM64L-G09RevD.01\State=1-SGG\HF=-188.5809402\RMSD=4.131e-10\RMSF=2
 .733e-05\ZeroPoint=0.011593\Thermal=0.0142404\Dipole=0.,0.,0.\DipoleDe
 riv=0.5243915,0.,0.,0.,0.5243915,0.,0.,0.,2.2102573,-0.2621958,0.,0.,0
 .,-0.2621958,0.,0.,0.,-1.1051287,-0.2621958,0.,0.,0.,-0.2621958,0.,0.,
 0.,-1.1051287\Polar=7.6885113,0.,7.6885113,0.,0.,22.0729767\PG=D*H [O(
 C1),C*(O1.O1)]\NImag=0\\0.13526507,0.,0.13526507,0.,0.,1.96063229,-0.0
 6763254,0.,0.,0.03381490,0.,-0.06763254,0.,0.,0.03381490,0.,0.,-0.9803
 1615,0.,0.,1.06001337,-0.06763254,0.,0.,0.03381764,0.,0.,0.03381490,0.
 ,-0.06763254,0.,0.,0.03381764,0.,0.,0.03381490,0.,0.,-0.98031615,0.,0.
 ,-0.07969722,0.,0.,1.06001337\\0.,0.,0.,0.,0.,-0.00005797,0.,0.,0.0000
 5797\\\@


 ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.

                         -- AGNES ALLEN'S LAW FROM
                PAUL DICKSON'S "THE OFFICIAL RULES"
 Job cpu time:       0 days  0 hours  0 minutes 25.7 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Apr 12 18:01:37 2018.