From 97304ac2379b3534c8382ab1711796cd086b264f Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 15 Mar 2025 16:10:01 -0300 Subject: [PATCH 01/53] Add gepol support. --- src/solvation/GNUmakefile | 11 +- src/solvation/cosmo_input.F | 11 + src/solvation/gepol_lib.F | 2605 +++++++++++++++++++++++++++++++++ src/solvation/hnd_coschg.F | 6 +- src/solvation/hnd_cosmo_lib.F | 49 +- 5 files changed, 2672 insertions(+), 10 deletions(-) create mode 100644 src/solvation/gepol_lib.F diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile index 53c1ca08ea..860df4dcfb 100644 --- a/src/solvation/GNUmakefile +++ b/src/solvation/GNUmakefile @@ -8,15 +8,18 @@ cosmo_smd_output.o\ cosmo_vem_output.o\ cosmo_lebedev.o\ - cosmo_fibonacci.o - - OBJ_OPTIMIZE = cosmo_input.o \ + cosmo_fibonacci.o\ + hnd_cosmo_lib.o hnd_coschg.o\ + cosmo_input.o \ cosmo_initialize.o\ cosmo_tidy.o\ cosmo_def_radii.o\ cosmo_charges.o\ - grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o\ + gepol_lib.o\ + grad_hnd_cos.o\ cosmo_thomson.o + + OBJ_OPTIMIZE = LIBRARY = libsolvation.a diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index f0b9df937f..569c3ce26e 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -79,6 +79,7 @@ c double precision dielec,dielecinf,rsolv,rad,zeta,gammas,swtol character*255 field logical do_cosmo + logical do_gepol logical do_cosmo_file logical do_gasphase logical status @@ -345,6 +346,16 @@ c if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c +c --- do_gepol flag: use GEPOL93 code for cavity calculation in KS, +c --- not relevant in YK +c + else if(inp_compare(.false.,'do_gepol',field)) then + do_gepol=.true. + if (.not. + $ rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol)) + $ call errquit('cosmo_input: cannot put do_gepol in rtdb', + $ 0,rtdb_err) +c c --- parameter file c else if(inp_compare(.false.,'parameters',field)) then diff --git a/src/solvation/gepol_lib.F b/src/solvation/gepol_lib.F new file mode 100644 index 0000000000..46f8ed3760 --- /dev/null +++ b/src/solvation/gepol_lib.F @@ -0,0 +1,2605 @@ +c ============================================================= +c GEPOL library version +c Rafael de P. Soares - https://ufrgs.br/lvpp +c March 2025 +c +c All modifications are in **lowercase**, while original code +c remains in UPPERCASE. +c The same convention applies to comment lines: original +c comments start with "C", while modified ones start with "c". +c +c The present modification provides a subroutine to compute +c the cavity and return the results via arguments, avoiding +c file I/O. +c +c Further cleanup and improvements are likely possible. +c +c ============================================================= +C ============================================================= +C GEPOL93 (GEometria POLihedro,1993) +C Version 8 +C Burjassot September 17, 1993. +C ============================================================= +C*** Written by +C +C J.L. Pascual-Ahuir, E. Silla and I. Tunon +C Departamento de Quimica Fisica. +C Facultad de Quimica. +C Universidad de Valencia. +C C/Dr.Moliner 50. +C Burjassot (Valencia) 46100 +C SPAIN +C +C Phone number: (34)-6-3864332 +C FAX number: (34)-6-3864564 +C EMAIL PASCUAL@EVALUN11 +C SILLA@EVALUN11 +C +C*** Grants +C +C A grant has been provided by the Spanish Direccion General de +C Investigacion Cientifica Y Tecnica (DGICYT), project PS 90-0264. +C +C*** OLD VERSIONS +C +C - GEPOL87 by J.L. Pascual-Ahuir, E. Silla, J. Tomasi and R. Bonacorsi +C - GEPOL92 by J.L. Pascual-Ahuir, E. Silla and I. Tunon. +C +C*** Modifications with respect to GEPOL92 +C The modifications affect mainly the computation of the Solvent- +C Excluding Surface (ESURF). There are important changes in the +C algorithm of the computation of the ESURF. The set of parameters +C used for that computation is different from the old versions. +C The computation of the surfaces of large systems as proteins, +C with the old versions, takes a lot of time. With GEPOL93 this +C problem has been solved. For a clear description of the new +C algorithm see reference D. +C +C*** References +C (Basic references) +C +C A- J.L.Pascual-Ahuir, E.Silla, J.Tomasi y R.Bonacorsi. +C Electrostatic Interaction of Solute with a Continuum. +C Improved Description of the Cavity and of the Surface Cavity +C Bound Charge Distribution. +C J. Comput. Chem.,8(1987)778-787 +C +C B- J. L. Pascual-Ahuir and E. Silla +C GEPOL: An improved description of molecular surfaces. I. Building +C the spherical surface set. +C J. Comput. Chem.,11(1990)1047-1060 +C +C C- E. Silla, I. Tunon and J. L. Pascual-Ahuir +C GEPOL: An improved description of molecular surfaces. II. Computing +C the molecular area and volume. +C J. Comput. Chem.,12(1991)1077-1088 +C +C D- J. L. Pascual-Ahuir, I Tunon and E. Silla +C GEPOL: An improved description of molecular surfaces. III. A New +C algorithm for the computation of the Solvent-Excluding Surface. +C (explain the algorithm used in GEPOL93) +C To be submited to J. Comput. Chem. during 1993 +C +C (References with examples of use) +C +C +C E- J. L. Pascual-Ahuir and E. Silla +C GEPOL: A method to calculate the envelope surface. Computation +C of changes in conformational area and volume of n-octanol +C Quantum Chemistry - Basics Aspects, Actual Trends. Ed. R. Carbo. +C Studies in Physical and Theoretical Chemistry,62(1989)597-603 +C Elsevier Science Publishers B. V., Amsterdam 1989. p +C +C F- J. L. Pascual-Ahuir, J. Andres and E. Silla. +C Calculations of the relative basicities of methylamines in +C solution +C Chem. Phys. Lett., 169(1990)297-300 +C +C G- E. Silla, F. Villar, O. Nilsson, J.L. Pascual-Ahuir and O. Tapia. +C Molecular volumes and surfaces of biomacromolecules via GEPOL: A +C fast and efficient algorithm +C J. Mol. Graphics,8(1990)168-172 +C +C H- F. M. Floris, J. Tomasi, J.L. Pascual-Ahuir +C Dispersion and repulsion contributions to the solvation energy: +C Refinements to a simple computational model in the continuum +C Approximation. +C J. Comput. Chem.,12(1991)784-791 +C +C I- I. Tunon, E. Silla and J. L. Pascual-Ahuir +C Molecular surface area and hydrophobic effect +C Protein Eng.,5(1992)715-716 +C +C J- I. Tunon, E. Silla and J. L. Pascual-Ahuir +C Continuum-uniform approach calculations of the solubility +C of hydrocarbons in water +C Chem. Phys. Lett., 203(1993)289-294 +C +C K- I. Tunon, E. Silla and J. L. Pascual-Ahuir +C Theoretical study of the inversion of the alcohol acidity +C scale in aqueous solution. Toward an interpretation of the +C acid-base behavior of organic compounds in solution. +C J. Am. Chem. Soc. 115(1993)2226-2230 +C +C*** Aim +C +C This program computes the surface for a molecule as a distribution +C of points and calculates its area and the volume enclosed. Each +C point represents a piece of the surface named a tesserae. +C +C Three kinds of envelope surfaces can be computed: +C +C - THE VAN DER WAALS MOLECULAR SURFACE. This is the envelope +C surface of a set of intersecting spheres with given atomic radii +C centered on the nuclei of selected atoms of the molecule. +C +C - THE ACCESSIBLE MOLECULAR SURFACE. This was defined by +C B.Lee and F.M.Richards (J.MOL.BIOL.55(1971)379-400). It is the +C surface defined by the center of the solvent, considered as a +C rigid sphere (probe sphere), when it rolls around the van der +C Waals surface. +C +C - THE SOLVENT-EXCLUDING SURFACE. This is the surface envelope +C of the volume excluded to the solvent, considered as a rigid +C sphere (probe sphere), when it rolls around the van der Waals +C surface. It was defined initially by F. M. Richards and named +C as the MOLECULAR SURFACE (Ann. Rev. Biophys. Bioeng.,6 (1977) +C 151-176) +C GEPOL constructs the SOLVENT-EXCLUDING SURFACE creating a +C set of new spheres located among the original spheres defined in +C the input geometry. +C +C +C*** Computacional especifications +C +C This program is written in FORTRAN 77 and has been run on +C VAX (VMS) +C SILICON GRAPHICS (UNIX) +C IBM RISC (AIX) +C +C*** Input +C +C GENERAL INPUT (FOR005) +C ---------------------- +C This file will have the commands and parameters that control +C the program. +C Every record is a command and it is divided in two fields:The first +C five characters of the field form a KEYWORD.The second field is +C reserved for parameters. +C You do not need to put the commands in a given order. +C There are two types of KEYWORD depending on whether a parameter +C is needed in the second field of the record or not. Those that need +C a parameter have the symbol equal(=) included in the KEYWORD. +C Every command has a default defined within the program. The default +C values for the parameters are selected to achieve a good compromise +C between time and accuracy. +C +C Each KEYWORD is explained, as follows: +C +C +C TITL= This Keyword denotes that the title of the calculation goes +C into the second field of the record. You may use up to 20 +C records as titles, but each record should start with the +C keyword TITL=.If you do not use this command the program +C will provide a title. +C +C WSURF The van der Waals molecular surface is calculated. +C +C ASURF The accessible molecular surface is calculated. +C +C ESURF The Solvent-Excluding Surface (Molecular Surface) is +C calculated. +C +C ( if you do not put in any of the latter keywords +C the program will calculate the van der Waals surface) +C +C NDIV= In the second field goes an integer that can take values +C between 1 and 5. It specifies the division level for the +C triangles on the surface. The accuracy of the calculation +C improves as NDIV rises. The default for this command is 3. +C +C OFAC= This parameter will be used only if ESURF is computed. +C In the second field goes a real number that can take values +C between 0.0 and 1.0. This parameter is the Overlapping FACtor. +C The accuracy improves as the OFAC value increases.The default +C value is 0.8 +C +C RMIN= This parameter will be used only if ESURF is computed. +C In the second field goes a real number that can take values +C larger than 0.0. This parameter is the radius of the smallest +C sphere that can be created.The accuracy improves as the RMIN +C value decreases.The default value is 0.50. +C +C (OFAC,RMIN are the parameters that control the creation +C of new spheres) +C +C RSOL= This parameter will be used only if ASURF or ESURF is computed. +C In the second field goes a real number. It is the probe or +C solvent radius. The default value is 1.4 +C +C COOF= In the second field goes the name of the file with the +C coordinates and radii. +C +C SPHF= The area of every sphere will be printed in the file +C indicated in the second field. As default, the area of every +C sphere will not be printed. For more information see later. +C +C VECF= The coordinates of the points, the components of the vectors +C perpendicular to the surface and the areas of every tesserae, +C will be printed in the file indicated in the second field. +C As default the information will not be printed.The file +C is written in binary format. +C +C DVEC= Only if you have selected VECF=. The number in the second +C field gives the direction of the vectors and their module. +C If the number is positive they will go outward and if it +C is negative inward. The module of the vectors will be equal +C to the absolutevalue of the number. As default the value +C is +1. +C +C DISF= This option prints, in the file indicated in the second field, +C information needed for a program, developed in our laboratory, +C named HELIOS, that displays the surfaces. As default the +C information is not printed. The file is written in binary +C format. +C +C REDUC Only if SPHF= has been selected. The use of this command +C will REDUCe the printing, giving only information about the +C initial spheres. This option only has sense when the ESURF +C is computed. +C +C ASSG1 Only if ESURF has been selected. This command assigns +C the tesserae of the new spheres to the initial ones. +C Thus the value of the area of each initial sphere will be +C the sum of the area of the tesserae of itself plus the area +C of the tesserae, from the new spheres, assigned to it. +C A tesserae is assigned to the sphere whose surface is closest +C to the tesserae. +C As DEFAULT no assignation is made. +C +C LPRIN This command produce a longer printing in the general output. +C As default a shorter printing is made +C +C +C COORDINATES FILE +C ---------------- +C +C The name of this file has been given in the general input after +C the keyword COOF=. The format of the file is given next: +C +C -- TITLE +C You can put in as many records of titles as you want, but each +C record should start with the symbol *. +C +C -- NATOM (I8) +C Number of atoms +C +C -- One record per atom (4F10.5,A33) +C The Variables in each record are: +C +C XE Coordinate X of the atom. +C YE Coordinate Y of the atom. +C ZE Coordinate Z of the atom. +C RE Radius of the sphere centered on the atom. +C LABEL Atom number, atom name, residue number... This +C variable is not used in GEPOL93, it is only read to +C be written in the file SPHF= to identify each atom. +C +C OBSERVATIONS!!. +C - With GEPOL93 we provide a program named PGEPOL that prepares +C this file from others formats (PDB,GROMOS,CHARMM...) +C - If you give a value to RE of 0.00000 this atom will not +C participate at all in the calculation. +C - If you give a negative value to RE this atom will have a +C GHOST sphere. Sometimes we are interested only in computing +C the surface of part of a molecule, but taking into account +C the presence of the rest of the molecule. Thus, those atoms +C that belong to the part of the molecule, which interests us, +C will have positive RE and the rest of the atoms will have +C their proper radii but negative. +C - We are developing a set of programs to analyze the output of +C GEPOL that makes use of the variable LABEL with a specific +C format and information. If you are interested in using these +C programs the format and information of LABEL should be the +C following: +C (I8,1x,A4,I7,1x,A4,I3,1x,A4) +C IAT Atom number(order) +C ATN Atom name +C IRE Residue number(order) +C REN Residue name +C ISE Molecule number +C SEN Molecule name +C +C +C*** Output files +C - The general output is connected to the fortran unit FOR006 +C +C - Information about the spheres +C ----------------------------- +C The name of this file is given after the keyword SPHF=. It contains +C information about every sphere. +C +C -- TITLE (A80) +C The same lines that were read in the coordinates file. +C +C -- NATOM (I8) +C Number of atoms +C +C -- One record by atom or sphere (4F10.5,A33,F10.5) +C The Variables in each record are: +C +C XE Coordinate X of the atom(center). +C YE Coordinate Y of the atom. +C ZE Coordinate Z of the atom. +C RE Radius of the sphere centred on the atom. +C LABEL Atom number, atom name, residue number... +C AE Surface Area of this atom or sphere +C +C OBSERVATIONS!! +C - If you have used REDUC you will get only information about the +C original spheres. +C +C - Information about the tesserae forming the surface. +C --------------------------------------------------- +C The name of this file is given after the keyword VECF=. It contains +C the coordinates of the center of each tesserae, the vectors +C perpendicular to the surface at this point, the area of each tesserae. +C It is written in binary format. The records have the following +C information: +C Record 1. LT (Integer*4) is the number of title record +C Next LT rec. TITLE (charac.*80) title +C Rec. LT+2 NP (Integer*4) Number of tesserae or points. +C Next NP rec. (3integer*4,7real*4) each record has the +C following variables: +C +C ITO each sphere can have up to 60 tesserae, ITO gives +C the order number of this tesserae among the 60. +C ISO gives the sphere number where the point lies. +C ISA gives the sphere number assigned to this point +C XP coordinate x of the point(center of the tesserae) +C YP coordinate y of the point +C ZP coordinate z of the point +C AP area of the tesserae +C XVEC component X of the vector +C YVEC component Y of the vector +C ZVEC component Z of the vector +C +C*** UNITS +C The units of the area and volume will depend on the units of your +C coordinates. Remember that XE,YE,ZE,RE,RSOL and RMIN should have +C the same units. Thus if you use Angstroms the area will appear +C in Angstroms**2 and the volume in Angstrom**3 +C +C*** Other information +C This information may be useful if you want to add something to the +C program. +C MC = Maximum number of Centers (atoms, spheres) +C MV = Maximum number of Vectors (points/tesserae) +C IUSE(I) indicates the type of the center I +C IUSE=1 Initial center with radius=0 (Set in Sub. READCOOR) +C IUSE=2 Sphere engulfed by another (Set in Sub. CREA and BULK) +C IUSE=3 Ghost sphere (Set in Sub. READCOOR) +C IUSE=4 Sphere with final area 0 (Set in Sub. MZERO5 ) +C IUSE=5 Semi ghost sphere (Set in Sub. SHELL ) +C IUSE=6 Real sphere (Set in Sub. READCOOR) +C***Problems +C If you have any problems or suggestions, please do not hesitate to +C contact us. +C*************************************************************************** + subroutine gepol(KSURF,REDU,PVEC,PSPH,PDIS,TIT,LT + & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC + & ,ASS1,LPR, +c additional inputs here + & natom,ratm,xyzatm,mxseg, +c outputs from here on + & np,xyzseg,areaseg,atomseg,stot,vol) + IMPLICIT NONE + + LOGICAL ASS1 + LOGICAL GHOST + LOGICAL LPR + LOGICAL PDIS,PSPH,PVEC + LOGICAL REDU + + INTEGER*2 IUSE + + INTEGER*4 ISA,ISO,ITO + INTEGER*4 LT + INTEGER*4 MC,MV + INTEGER*4 NATOM,NCOR,NDIV,NP + + integer mxseg + double precision radius(natom) + double precision xyzatm(3,natom) + double precision ratm(natom) + double precision xyzseg(3,mxseg) + double precision areaseg(mxseg) + integer atomseg(mxseg) + double precision dx,dy,dz + double precision dseg, dsegmin + integer i,j + + REAL*4 AP + REAL*4 DVEC + REAL*4 OFAC + REAL*4 RD,RE,RMIN + REAL*4 XC1,XE,XP + REAL*4 YC1,YE,YP + REAL*4 ZC1,ZE,ZP + + REAL*8 CV + REAL*8 STOT,VOL + + CHARACTER*5000 DISF,COOF,SPHF,TIT,VECF + CHARACTER*33 LABEL + CHARACTER*5 KSURF + CHARACTER*5000 OUTF_LOG + + PARAMETER (MC=100000,MV=100000) + + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + DIMENSION LABEL(MC),TIT(20) +c CALL getarg(18, OUTF_LOG) + +c OPEN(UNIT=15,FILE=OUTF_LOG,FORM='FORMATTED',STATUS='UNKNOWN') +c WRITE(15,'(A )') ' =============================' +c WRITE(15,'(A )') ' ==== GEPOL93 Version 8 ====' +c WRITE(15,'(A/)') ' =============================' + +C*****Read input**** + +C Set defaults and Read General Input +c CALL READIN (KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT +c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC +c & ,ASS1,LPR) + + + +C Write general output +c CALL GWRITE(KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT +c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC +c & ,ASS1,LPR) + +C +C Read COOR File +c CALL READCOOR(COOF,NATOM,LABEL,GHOST,LPR) +c Atom coordinates from arguments and not from file + do i=1,natom + xe(i)=xyzatm(1,i) + ye(i)=xyzatm(2,i) + ze(i)=xyzatm(3,i) + + re(i)=ratm(i) + iuse(i)=6 + end do +c + + NCOR=NATOM + + IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR) + +C*****Make tesselation for sphere of radius 1.0********* + + CALL TES(LPR) + + CALL DIVIDE(NDIV,LPR) + +C*****Beginning the calculations ****** + +C Create the new set of spheres if we are interested in the +C Solvent-excluding Surface + + IF(KSURF.EQ.'ESURF')THEN + + IF(GHOST)CALL GSHELL(NCOR,LPR,RD) + + CALL BULK(NATOM,NCOR,NDIV,OFAC,RD,LPR) + + IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR) + + CALL CLEAN5(NATOM,NCOR,NDIV,LPR) + + IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR) + + CALL CREA(NATOM,NCOR,RMIN,OFAC,RD,LPR,NDIV) + + IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR) + + CALL CLEAN5(NATOM,NCOR,NDIV,LPR) + +c WRITE(15,'(/A)')' About final set of coordinates' +c WRITE(15,'( A)')' ------------------------------' + CALL PCOUNT(NATOM,NCOR,KSURF,LPR) + + END IF + +C +C Compute the surface + + IF(KSURF.EQ.'ASURF')CALL SUM(NCOR,RD,'SUMA',LPR) + + CALL GEOCAV(NCOR,NP,NDIV,GHOST,LPR) + + IF(KSURF.EQ.'ESURF')THEN + + IF(ASS1)CALL ASSIGN1(NP,NATOM,GHOST,LPR) + + END IF + +C +C Compute the area and volume + CALL VOLARE(NP,LPR,GHOST,STOT,VOL) + +C +C Print several files + IF(PSPH)CALL PRISPH(NATOM,NCOR,NP,REDU,SPHF,LABEL,TIT,LT,LPR) + + IF(PVEC)CALL PRIVEC(NATOM,NP,DVEC,TIT,LT,VECF,LABEL,LPR,STOT,VOL) + + IF(PDIS)CALL PRIDIS(NP,DISF,TIT,LT,LPR) + +c Copy back segment information + do i=1,np + xyzseg(1,i) = xp(i) + xyzseg(2,i) = yp(i) + xyzseg(3,i) = zp(i) + + areaseg(i) = ap(i) + atomseg(i) = isa(i) + if(atomseg(i).gt.natom) then +c No original atom assigned, get the closest we find + dsegmin=1.d30 + do j=1,natom + dx=(xp(i)-xe(j)) + dy=(yp(i)-ye(j)) + dz=(zp(i)-ze(j)) + dseg=SQRT(dx*dx+dy*dy+dz*dz) + if(dseg.lt.dsegmin) then + dsegmin=dseg + atomseg(i) = j + endif + enddo + endif + end do + +c STOP + return + END +C + + SUBROUTINE PCOUNT(NATOM,NCOR,KSURF,LPR) +C ------------------------------------------------------------------- +C This prints general counters +C ------------------------------------------------------------------- + + IMPLICIT NONE + + LOGICAL FIRST + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 I,IUC + INTEGER*4 J + INTEGER*4 MC,MI + INTEGER*4 NATOM,NCOR,NEWS + + REAL*4 RE + REAL*4 XE + REAL*4 YE + REAL*4 ZE + + CHARACTER*5 KSURF + + PARAMETER (MC=100000,MI=6) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + + DIMENSION IUC(MI) + +c IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine Pcount ' + + NEWS=NCOR-NATOM + +c IF(KSURF.EQ.'ESURF')THEN +c WRITE(15,'(3(A,I7/))') +c & ' Number of INITIAL coordinates ',NATOM, +c & ' Number of NEW coordinates ',NEWS, +c & ' Number of TOTAL coordinates ',NCOR +c ELSE +c WRITE(15,'(A,I7/)') +c & ' Number of TOTAL coordinates ',NCOR +c END IF + + IF(LPR)THEN + + DO J=1,MI + IUC(J)=0 + END DO + + DO I=1,NATOM + J=IUSE(I) + IUC(J)=IUC(J)+1 + END DO + + FIRST=.TRUE. + DO J=1,MI + IF(IUC(J).NE.0)THEN + + IF(FIRST)THEN + FIRST=.FALSE. +c WRITE(15,'(A)') +c & ' MORE INFORMATION ABOUT INITIAL SET OF COORDINATES' + END IF + +c WRITE(15,'(A,I2,A,I7)') +c & ' Number of coordinates with IUSE ',J,'=',IUC(J) + END IF + END DO + + IF(KSURF.EQ.'ESURF')THEN + + DO J=1,MI + IUC(J)=0 + END DO + + DO I=NATOM+1,NCOR + J=IUSE(I) + IUC(J)=IUC(J)+1 + END DO + + FIRST=.TRUE. + DO J=1,MI + IF(IUC(J).NE.0)THEN + + IF(FIRST)THEN + FIRST=.FALSE. +c WRITE(15,'(A)') +c & ' MORE INFORMATION ABOUT NEW SET OF COORDINATES' + END IF + +c WRITE(15,'(A,I2,A,I7)') +c & ' Number of coordinates with IUSE ',J,'=',IUC(J) + END IF + END DO + + END IF + + IF(LPR)CALL mySTAT(NCOR) + + END IF + + RETURN + END + + BLOCK DATA +C ----------------------------------------------------------------- +C This has the information about the vertices +C ----------------------------------------------------------------- + IMPLICIT NONE + INTEGER*4 JVT1,JVT2 + COMMON/PENTA/JVT1(3,60),JVT2(3,4) + DATA JVT1 / 1, 6, 2, 1, 2, 3, 1, 3, 4, + & 1, 4, 5, 1, 5, 6, 7, 2, 6, + & 8, 3, 2, 9, 4, 3, 10, 5, 4, + & 11, 6, 5, 8, 2, 12, 9, 3, 13, + & 10, 4, 14, 11, 5, 15, 7, 6, 16, + & 7, 12, 2, 8, 13, 3, 9, 14, 4, + & 10, 15, 5, 11, 16, 6, 8, 12, 18, + & 9, 13, 19, 10, 14, 20, 11, 15, 21, + & 7, 16, 17, 7, 17, 12, 8, 18, 13, + & 9, 19, 14, 10, 20, 15, 11, 21, 16, + & 22, 12, 17, 23, 13, 18, 24, 14, 19, + & 25, 15, 20, 26, 16, 21, 22, 18, 12, + & 23, 19, 13, 24, 20, 14, 25, 21, 15, + & 26, 17, 16, 22, 17, 27, 23, 18, 28, + & 24, 19, 29, 25, 20, 30, 26, 21, 31, + & 22, 28, 18, 23, 29, 19, 24, 30, 20, + & 25, 31, 21, 26, 27, 17, 22, 27, 28, + & 23, 28, 29, 24, 29, 30, 25, 30, 31, + & 26, 31, 27, 32, 28, 27, 32, 29, 28, + & 32, 30, 29, 32, 31, 30, 32, 27, 31 / + DATA JVT2 / 1, 5, 4, + & 5, 2, 6, + & 4, 6, 3, + & 6, 4, 5 / + END +C + SUBROUTINE TES(LPR) +C -------------------------------------------------------------------- +C This computes the triangle vertex coordinates for a sphere of radius +C one, projecting the pentakisdodecahedro onto it. +C -------------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*4 I,II + INTEGER*4 J + + REAL*4 XC1,YC1,ZC1 + + REAL*8 CTH,CV + REAL*8 FI,FIR,FIV + REAL*8 STH + REAL*8 TH,THEV + + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + + DIMENSION THEV(6),FIV(6) + + DATA THEV/0.6523581397843682D0,1.1071487177940905D0, + $ 1.3820857960113345D0,1.7595068575784587D0, + $ 2.0344439357957027D0,2.4892345138054251D0/ + DATA FIV/0.6283185307179586D0,0.0 D0 , + $ 0.6283185307179586D0,0.0 D0 , + $ 0.6283185307179586D0,0.0 D0 / + DATA FIR/1.2566370614359173 D0/ + +c IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine TES ' + + CV(1,1)=0.D0 + CV(1,2)=0.D0 + CV(1,3)=1.D0 + CV(32,1)=0.D0 + CV(32,2)=0.D0 + CV(32,3)=-1.D0 + II=1 + DO 520 I=1,6 + TH=THEV(I) + FI=FIV(I) + CTH=DCOS(TH) + STH=DSIN(TH) + DO 521 J=1,5 + FI=FI+FIR + IF(J.EQ.1) FI=FIV(I) + II=II+1 + CV(II,1)=STH*DCOS(FI) + CV(II,2)=STH*DSIN(FI) + CV(II,3)=CTH + 521 CONTINUE + 520 CONTINUE + RETURN + END +C + SUBROUTINE DIVIDE(NDIV,LPR) +C --------------------------------------------------------------- +C This divides the initial 60 spherical triangles to the level +C indicated by NDIV +C --------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*4 IJ + INTEGER*4 J,J2,J3,J4,J5,JVT1,JVT2 + INTEGER*4 NDIV,NV1,NV2,NV21,NV22,NV23,NV3,NV31,NV32,NV33 + INTEGER*4 NV41,NV42,NV43,NV51,NV52,NV53 + + REAL*4 XC1,YC1,ZC1 + + REAL*8 CC,CV,CVN2,CVN3,CVN4,CVN5 + REAL*8 FOUR + REAL*8 PI + REAL*8 XV1,XV2,XV3 + REAL*8 YV1,YV2,YV3 + REAL*8 ZERO,ZV1,ZV2,ZV3 + + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + COMMON/PENTA/JVT1(3,60),JVT2(3,4) + + DIMENSION CVN2(6,3),CVN3(6,3),CVN4(6,3),CVN5(6,3),CC(3) + + DATA ZERO/0.0D0/ + DATA PI/3.1415926535897932D0/ + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine DIVIDE ' + + IJ=0 +C*****Level 1**************************** + DO 10 J=1,60 + NV1=JVT1(1,J) + NV2=JVT1(2,J) + NV3=JVT1(3,J) + XV1=CV(NV1,1) + YV1=CV(NV1,2) + ZV1=CV(NV1,3) + XV2=CV(NV2,1) + YV2=CV(NV2,2) + ZV2=CV(NV2,3) + XV3=CV(NV3,1) + YV3=CV(NV3,2) + ZV3=CV(NV3,3) + IF(NDIV.GT.1) GO TO 20 + CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) + IJ=IJ+1 + XC1(IJ)=SNGL(CC(1)) + YC1(IJ)=SNGL(CC(2)) + ZC1(IJ)=SNGL(CC(3)) + GO TO 10 +C*****Level 2********************** + 20 CONTINUE + CVN2(1,1)=XV1 + CVN2(1,2)=YV1 + CVN2(1,3)=ZV1 + CVN2(2,1)=XV2 + CVN2(2,2)=YV2 + CVN2(2,3)=ZV2 + CVN2(3,1)=XV3 + CVN2(3,2)=YV3 + CVN2(3,3)=ZV3 + CALL CALVER(CVN2) + DO 21 J2=1,4 + NV21=JVT2(1,J2) + NV22=JVT2(2,J2) + NV23=JVT2(3,J2) + XV1=CVN2(NV21,1) + YV1=CVN2(NV21,2) + ZV1=CVN2(NV21,3) + XV2=CVN2(NV22,1) + YV2=CVN2(NV22,2) + ZV2=CVN2(NV22,3) + XV3=CVN2(NV23,1) + YV3=CVN2(NV23,2) + ZV3=CVN2(NV23,3) + IF(NDIV.GT.2) GO TO 30 + CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) + IJ=IJ+1 + XC1(IJ)=SNGL(CC(1)) + YC1(IJ)=SNGL(CC(2)) + ZC1(IJ)=SNGL(CC(3)) + GO TO 21 +C*****Level 3********************************** + 30 CONTINUE + CVN3(1,1)=XV1 + CVN3(1,2)=YV1 + CVN3(1,3)=ZV1 + CVN3(2,1)=XV2 + CVN3(2,2)=YV2 + CVN3(2,3)=ZV2 + CVN3(3,1)=XV3 + CVN3(3,2)=YV3 + CVN3(3,3)=ZV3 + CALL CALVER(CVN3) + DO 31 J3=1,4 + NV31=JVT2(1,J3) + NV32=JVT2(2,J3) + NV33=JVT2(3,J3) + XV1=CVN3(NV31,1) + YV1=CVN3(NV31,2) + ZV1=CVN3(NV31,3) + XV2=CVN3(NV32,1) + YV2=CVN3(NV32,2) + ZV2=CVN3(NV32,3) + XV3=CVN3(NV33,1) + YV3=CVN3(NV33,2) + ZV3=CVN3(NV33,3) + IF(NDIV.GT.3) GO TO 40 + CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) + IJ=IJ+1 + XC1(IJ)=SNGL(CC(1)) + YC1(IJ)=SNGL(CC(2)) + ZC1(IJ)=SNGL(CC(3)) + GO TO 31 +C*****Level 4****************************** + 40 CONTINUE + CVN4(1,1)=XV1 + CVN4(1,2)=YV1 + CVN4(1,3)=ZV1 + CVN4(2,1)=XV2 + CVN4(2,2)=YV2 + CVN4(2,3)=ZV2 + CVN4(3,1)=XV3 + CVN4(3,2)=YV3 + CVN4(3,3)=ZV3 + CALL CALVER(CVN4) + DO 41 J4=1,4 + NV41=JVT2(1,J4) + NV42=JVT2(2,J4) + NV43=JVT2(3,J4) + XV1=CVN4(NV41,1) + YV1=CVN4(NV41,2) + ZV1=CVN4(NV41,3) + XV2=CVN4(NV42,1) + YV2=CVN4(NV42,2) + ZV2=CVN4(NV42,3) + XV3=CVN4(NV43,1) + YV3=CVN4(NV43,2) + ZV3=CVN4(NV43,3) + IF(NDIV.GT.4) GO TO 50 + CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) + IJ=IJ+1 + XC1(IJ)=SNGL(CC(1)) + YC1(IJ)=SNGL(CC(2)) + ZC1(IJ)=SNGL(CC(3)) + GO TO 41 +C*****Level 5************************************* + 50 CONTINUE + CVN5(1,1)=XV1 + CVN5(1,2)=YV1 + CVN5(1,3)=ZV1 + CVN5(2,1)=XV2 + CVN5(2,2)=YV2 + CVN5(2,3)=ZV2 + CVN5(3,1)=XV3 + CVN5(3,2)=YV3 + CVN5(3,3)=ZV3 + CALL CALVER(CVN5) + DO 51 J5=1,4 + NV51=JVT2(1,J5) + NV52=JVT2(2,J5) + NV53=JVT2(3,J5) + XV1=CVN5(NV51,1) + YV1=CVN5(NV51,2) + ZV1=CVN5(NV51,3) + XV2=CVN5(NV52,1) + YV2=CVN5(NV52,2) + ZV2=CVN5(NV52,3) + XV3=CVN5(NV53,1) + YV3=CVN5(NV53,2) + ZV3=CVN5(NV53,3) + CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) + IJ=IJ+1 + XC1(IJ)=SNGL(CC(1)) + YC1(IJ)=SNGL(CC(2)) + ZC1(IJ)=SNGL(CC(3)) + 51 CONTINUE + 41 CONTINUE + 31 CONTINUE + 21 CONTINUE + 10 CONTINUE + RETURN + END +C + SUBROUTINE CALVER(CVN) +C --------------------------------------------------------------------- +C This divides one triangle into four. +C --------------------------------------------------------------------- + IMPLICIT NONE + REAL*8 CVN,XXX,YYY,ZZZ,RRR,FC + INTEGER*4 N,N1,N2 + DIMENSION CVN(6,3) + DO 7 N=1,3 + N2=N+3 + N1=N-1 + IF(N.EQ.1)N1=3 + XXX=(CVN(N,1)+CVN(N1,1))/2.0D0 + YYY=(CVN(N,2)+CVN(N1,2))/2.0D0 + ZZZ=(CVN(N,3)+CVN(N1,3))/2.0D0 + RRR=SQRT(XXX*XXX+YYY*YYY+ZZZ*ZZZ) + FC=1.0D0/RRR + CVN(N2,1)=XXX*FC + CVN(N2,2)=YYY*FC + CVN(N2,3)=ZZZ*FC + 7 CONTINUE + RETURN + END +C + SUBROUTINE CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC) +C --------------------------------------------------------------------- +C This computes the center of a spherical triangle. +C --------------------------------------------------------------------- + IMPLICIT NONE + REAL*8 XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC,XXX,YYY,ZZZ,RRR,FC + DIMENSION CC(3) + XXX=(XV1+XV2+XV3)/3.0D0 + YYY=(YV1+YV2+YV3)/3.0D0 + ZZZ=(ZV1+ZV2+ZV3)/3.0D0 + RRR=SQRT(XXX*XXX+YYY*YYY+ZZZ*ZZZ) + FC=1.0D0/RRR + CC(1)=XXX*FC + CC(2)=YYY*FC + CC(3)=ZZZ*FC + RETURN + END + +C + SUBROUTINE GEOCAV(NCOR,NP,NDIV,GHOST,LPR) +C ------------------------------------------------------------------ +C This computes the surface. +C ------------------------------------------------------------------ + IMPLICIT NONE + + LOGICAL GHOST + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 I,IIJ,IJE,ITO,ISA,ISO + INTEGER*4 J + INTEGER*4 K + INTEGER*4 L1 + INTEGER*4 MC,MV + INTEGER*4 N3,N4,NCOR,NDIV,NEJCI,NINF,NP,NSUP,NTRIAN,NTS + INTEGER*4 UN3 + + REAL*4 AP,ATP,ATS + REAL*4 DD,DIJ2 + REAL*4 FC,FNDIV + REAL*4 PI + REAL*4 RE,REI,RREJ,RRR + REAL*4 SRE2 + REAL*4 XC1,XE,XEI,XP,XPL,XSL,XSM + REAL*4 YC1,YE,YEI,YP,YPL,YSL,YSM + REAL*4 ZC1,ZE,ZEI,ZP,ZPL,ZSL,ZSM + + REAL*8 CV + + PARAMETER (MC=100000,MV=100000) + + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + DIMENSION IJE(MC) + + DATA PI/3.141593E0/ + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine GEOCAV ' + + NP=0 + +C begin + NTRIAN=4**(NDIV-1) + FNDIV=60*NTRIAN + +C It selects one sphere + DO 1 I=1,NCOR + + IF(IUSE(I).EQ.6) THEN + REI=RE(I) + XEI=XE(I) + YEI=YE(I) + ZEI=ZE(I) + ATS=4.0E0*PI*REI*REI/FNDIV + + IIJ=0 +C +C It determines which spheres are linked to sphere I + DO J=1,NCOR + + IF(IUSE(J).GE.3) THEN + + IF(I.NE.J)THEN + + DIJ2=(XEI-XE(J))*(XEI-XE(J))+ + & (YEI-YE(J))*(YEI-YE(J))+ + & (ZEI-ZE(J))*(ZEI-ZE(J)) + SRE2=(REI+RE(J))*(REI+RE(J)) + + IF(DIJ2.LT.SRE2) THEN + IIJ=IIJ+1 + IJE(IIJ)=J + NEJCI=IIJ + END IF + + END IF + END IF + END DO + +C +C It selects one main triangle. + NSUP=0 + UN3=1 + DO 2 J=1,60 + XPL=0.0E0 + YPL=0.0E0 + ZPL=0.0E0 + NTS=0 + NINF=NSUP+1 + NSUP=NINF+NTRIAN-1 +C +C It selects one secondary triangle. + DO 3 K=NINF,NSUP + XSL=XC1(K)*REI + YSL=YC1(K)*REI + ZSL=ZC1(K)*REI + XSM=XSL+XEI + YSM=YSL+YEI + ZSM=ZSL+ZEI +C +C It fixes if the secondary triangle is inside or outside. + L1=UN3 + DO N3=L1,NEJCI + UN3=N3 + N4=IJE(N3) + DD=(XSM-XE(N4))*(XSM-XE(N4))+ + & (YSM-YE(N4))*(YSM-YE(N4))+ + & (ZSM-ZE(N4))*(ZSM-ZE(N4)) + RREJ=RE(N4)*RE(N4) + IF(DD.LT.RREJ) GO TO 3 + END DO + + DO N3=1,L1-1 + UN3=N3 + N4=IJE(N3) + DD=(XSM-XE(N4))*(XSM-XE(N4))+ + & (YSM-YE(N4))*(YSM-YE(N4))+ + & (ZSM-ZE(N4))*(ZSM-ZE(N4)) + RREJ=RE(N4)*RE(N4) + IF(DD.LT.RREJ) GO TO 3 + END DO +C +C It prepares the coordinates for the main triangle + XPL=XPL+XSL + YPL=YPL+YSL + ZPL=ZPL+ZSL + NTS=NTS+1 + 3 CONTINUE +C +C It reduces the secondary triangles to the main triangle. + IF(NTS.EQ.0)GO TO 2 + + ATP=ATS*NTS + XPL=XPL/NTS + YPL=YPL/NTS + ZPL=ZPL/NTS + RRR=SQRT(XPL*XPL+YPL*YPL+ZPL*ZPL) + FC=REI/RRR + + NP=NP+1 + XP(NP)=XPL*FC+XEI + YP(NP)=YPL*FC+YEI + ZP(NP)=ZPL*FC+ZEI + AP(NP)=ATP + ITO(NP)=J + ISO(NP)=I + ISA(NP)=I + + + 2 CONTINUE + + END IF + + 1 CONTINUE + + RETURN + END +C + +C + SUBROUTINE PRIVEC(NATOM,NP,DVEC,TIT,LT,VECF,LABEL,LPR,STOT,VOL) +C -------------------------------------------------------------- +C This computes the vectors over the surface with module DVEC. +C Prints the coordinates of the centers of the tesserae, the +C area of tesserae and the components of the perpendicular vectors +C to the surface at each center of the tesserae. +C -------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 I,ISCH,ISA,ISO,ITO + INTEGER*4 J + INTEGER*4 LT + INTEGER*4 MC,MV + INTEGER*4 NATOM,NP + + REAL*4 AP + REAL*4 DVEC + REAL*4 FDR + REAL*4 RE + REAL*4 XE,XP,XVEC + REAL*4 YE,YP,YVEC + REAL*4 ZE,ZP,ZVEC + + REAL*8 STOT,VOL + + CHARACTER*80 TIT,VECF + CHARACTER*33 LABEL + + PARAMETER (MC=100000,MV=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + DIMENSION TIT(20) + DIMENSION LABEL(MC) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine PRIVEC ' + WRITE(15,'(A/1X,A)')' Printing vectors in file:',VECF + + OPEN(UNIT=8,FILE=VECF,FORM='FORMATTED',STATUS='UNKNOWN') + +C DO I=1,LT +C WRITE(8,'(2A)')'*',TIT(I) +C END DO + +C TOTAL AREA AND VOLUME + WRITE(8,'(F10.5)') STOT + WRITE(8,'(F10.5)') VOL + +C ATOM INFORMATION + WRITE(8,'(I8)') NATOM + DO I = 1,NATOM + WRITE(8,'(4F10.5,A)') XE(I),YE(I),ZE(I),RE(I),LABEL(I) + ENDDO + +C SEGMENTS INFORMATION + WRITE(8,'(I8)') NP + +C + ISCH=0 + DO I=1,NP + + J=ISO(I) + + IF(ISCH.NE.J)THEN + + FDR=DVEC/RE(J) + ISCH=J + + END IF + + XVEC=(XP(I)-XE(J))*FDR + YVEC=(YP(I)-YE(J))*FDR + ZVEC=(ZP(I)-ZE(J))*FDR + +C WRITE(8)ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC + WRITE(8,'(3I8,7F10.5)') + & ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC + + END DO + + CLOSE(8) + RETURN + END + +C + SUBROUTINE PRISPH(NATOM,NCOR,NP,REDU,SPHF,LABEL,TIT,LT,LPR) +C --------------------------------------------------------------- +C This prints the coordinates, radius, label and area of each +C sphere +C --------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + LOGICAL REDU + + INTEGER*2 IUSE + + INTEGER*4 I,ISA,ISO,ITO + INTEGER*4 J + INTEGER*4 L,LT + INTEGER*4 MC,MV + INTEGER*4 NATOM,NCOR,NP + + REAL*4 AE,AP + REAL*4 RE + REAL*4 XE,XP + REAL*4 YE,YP + REAL*4 ZE,ZP + + CHARACTER*4 LNEW + CHARACTER*33 LABEL + CHARACTER*80 TIT,SPHF + + PARAMETER (MC=100000,MV=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + DIMENSION AE(MC),LABEL(MC),TIT(20) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine PRISPH ' + WRITE(15,'(A/1X,A)')' Printing Information of Spheres in file:', + & SPHF + + DO J=1,NCOR + AE(J)=0.0E0 + END DO + + DO I=1,NP + J=ISA(I) + AE(J)=AE(J)+AP(I) + END DO + + OPEN(UNIT=7,FILE=SPHF,FORM='FORMATTED',STATUS='UNKNOWN') + + DO I=1,LT + WRITE(7,'(2A)')'*',TIT(I) + END DO + + IF(REDU)THEN + WRITE(7,'(I8)')NATOM + ELSE + WRITE(7,'(I8)')NCOR + END IF + + DO I=1,NATOM + WRITE(7,'(4F10.5,A,F10.5)') + & XE(I),YE(I),ZE(I),RE(I),LABEL(I),AE(I) + END DO + + IF(.NOT.REDU)THEN + LNEW='NEW ' + L=0 + DO I=NATOM+1,NCOR + WRITE(7,'(4F10.5,I8,1X,A,I7,1X,A,I3,1X,A,F10.5)') + & XE(I),YE(I),ZE(I),RE(I),I,LNEW,L,LNEW,L,LNEW,AE(I) + END DO + END IF + + CLOSE(7) + + + RETURN + END + +C + SUBROUTINE PRIDIS(NP,DISF,TIT,LT,LPR) +C ------------------------------------------------------------- +C This prints the information needed by the Helios program to +C display the surface. +C ------------------------------------------------------------- + + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 FFF + INTEGER*4 I,ISA,ISO,ITO + INTEGER*4 J,JV,JVT1,JVT2 + INTEGER*4 LE,LT + INTEGER*4 MC,MV + INTEGER*4 NP,NVX1,NVX2,NVX3 + + REAL*4 AP + REAL*4 RE,REI + REAL*4 XP,XC1,XE,XEI + REAL*4 YP,YC1,YE,YEI + REAL*4 ZP,ZC1,ZE,ZEI + REAL*4 VERTEX + + REAL*8 CV,PLUS1 + + CHARACTER*80 TIT,DISF + + PARAMETER (MC=100000,MV=100000) + + COMMON/PENTA/JVT1(3,60),JVT2(3,4) + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + DIMENSION VERTEX(6,3),PLUS1(6,3),TIT(20) + + IF(LPR)WRITE(15,'(/A)')' ==> Start Subroutine PRIDIS ' + WRITE(15,'(A/1x,A)')' Printing Display information in file:',DISF + + OPEN(UNIT=15,FILE=DISF,FORM='UNFORMATTED',STATUS='UNKNOWN') + + WRITE(15)LT + + DO I=1,LT + WRITE(15)TIT(I) + END DO + + WRITE(15)NP + +C Here we calculate the vertices of the main triangles of each sphere +C which belongs to the molecular surface. + + DO I=1,NP + + J=ITO(I) + LE=ISO(I) + REI=RE(LE) + XEI=XE(LE) + YEI=YE(LE) + ZEI=ZE(LE) + + NVX1=JVT1(1,J) + NVX2=JVT1(2,J) + NVX3=JVT1(3,J) + + DO FFF=1,3 + PLUS1(1,FFF)=CV(NVX1,FFF) + PLUS1(2,FFF)=CV(NVX2,FFF) + PLUS1(3,FFF)=CV(NVX3,FFF) + END DO + + CALL CALVER(PLUS1) + + DO JV=1,6 + VERTEX(JV,1)=PLUS1(JV,1)*REI+XEI + VERTEX(JV,2)=PLUS1(JV,2)*REI+YEI + VERTEX(JV,3)=PLUS1(JV,3)*REI+ZEI + END DO + + WRITE(15)ISO(I),ISA(I),((VERTEX(JV,FFF),FFF=1,3),JV=1,6) + + END DO + + CLOSE(15) + RETURN + END +C + +C + SUBROUTINE ASSIGN1(NP,NATOM,GHOST,LPR) +C -------------------------------------------------------------------- +C This assigns the tesserae of the new spheres to the initial ones. +C -------------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL GHOST + LOGICAL LPR + + INTEGER*2 IU,IUSE + + INTEGER*4 I,IASS,ISA,ISO,ITO + INTEGER*4 J + INTEGER*4 MC,MV + INTEGER*4 NATOM,NI,NP + + REAL*4 AP + REAL*4 DIS,DMI + REAL*4 RE + REAL*4 XE,XP + REAL*4 YE,YP + REAL*4 ZE,ZP + + PARAMETER (MC=100000,MV=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine ASSIGN1 ' + DO I=1,NP + + IF(ISO(I).GT.NATOM)THEN + DMI=99999.9 + IASS=0 + + DO J=1,NATOM + + IF(IUSE(J).NE.1)THEN + DIS= (XE(J)-XP(I))*(XE(J)-XP(I))+ + & (YE(J)-YP(I))*(YE(J)-YP(I))+ + & (ZE(J)-ZP(I))*(ZE(J)-ZP(I)) + DIS=SQRT(DIS)-RE(J) + + IF(DIS.LT.DMI)THEN + IASS=J + DMI=DIS + END IF + + END IF + + END DO + + ISA(I)=IASS + END IF + END DO + + IF(GHOST)THEN + J=0 + DO I=1,NP + NI=I-J + ITO(NI)=ITO(I) + ISO(NI)=ISO(I) + ISA(NI)=ISA(I) + XP(NI)=XP(I) + YP(NI)=YP(I) + ZP(NI)=ZP(I) + AP(NI)=AP(I) + IU=IUSE(ISA(I)) + + IF(IU.EQ.2)THEN + IUSE(ISA(I))=6 + ELSE IF(IU.EQ.3)THEN + J=J+1 + ELSE IF(IU.EQ.4)THEN + IUSE(ISA(I))=6 + ELSE IF(IU.EQ.5)THEN + J=J+1 + END IF + + END DO + NP=NP-J + END IF + + RETURN + END + +C + SUBROUTINE GSHELL(NCOR,LPR,RD) +C -------------------------------------------------------------------- +C This determines which ghost spheres are around the real ones. +C -------------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 I + INTEGER*4 J + INTEGER*4 MC + INTEGER*4 NCOR + + REAL*4 DD + REAL*4 RD,RE + REAL*4 TEST + REAL*4 XE + REAL*4 YE + REAL*4 ZE + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine SHELL ' + + + DO I=1,NCOR-1 + DO J=I+1,NCOR + + IF((IUSE(I).EQ.3).AND.(IUSE(J).EQ.6))THEN + + DD = (XE(I)-XE(J)) * (XE(I)-XE(J)) + + & (YE(I)-YE(J)) * (YE(I)-YE(J)) + + & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) + TEST=(RE(I)+RE(J)+2*RD)*(RE(I)+RE(J)+2*RD) + IF(DD.LT.TEST)THEN + IUSE(I)=5 + END IF + + ELSE IF((IUSE(I).EQ.6).AND.(IUSE(J).EQ.3))THEN + + DD = (XE(I)-XE(J)) * (XE(I)-XE(J)) + + & (YE(I)-YE(J)) * (YE(I)-YE(J)) + + & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) + TEST=(RE(I)+RE(J)+2*RD)*(RE(I)+RE(J)+2*RD) + + IF(DD.LT.TEST)THEN + IUSE(J)=5 + END IF + + END IF + + END DO + END DO + + RETURN + END +C + SUBROUTINE VOLARE(NP,LPR,GHOST,STOT,VOL) +C --------------------------------------------------------------------- +C This calculates total area and volume. +C --------------------------------------------------------------------- + + IMPLICIT NONE + + LOGICAL LPR,GHOST + + INTEGER*2 IUSE + + INTEGER*4 I,ISA,ISO,ITO + INTEGER*4 J,JU + INTEGER*4 NP + INTEGER*4 MV,MC + + REAL*4 AP + REAL*4 DP + REAL*4 RE,REJ + REAL*4 VD,VN + REAL*4 XE,XP,XEJ + REAL*4 YE,YP,YEJ + REAL*4 ZE,ZP,ZEJ + + REAL*8 STOT,VOL + + PARAMETER (MC=100000,MV=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine VOLARE ' + + STOT=0.0E0 + VOL=0.0E0 + + DO I=1,NP + STOT=STOT+AP(I) + END DO + + + IF(.NOT.GHOST)THEN + + JU=0 + DO I=1,NP + J=ISO(I) + + IF(JU.NE.J)THEN + JU=J + XEJ=XE(J) + YEJ=YE(J) + ZEJ=ZE(J) + REJ=RE(J) + END IF + + VOL=VOL+((XP(I)-XEJ)*XP(I)+ + & (YP(I)-YEJ)*YP(I)+ + & (ZP(I)-ZEJ)*ZP(I)) *AP(I)/(3.0E0*REJ) + + + END DO + + END IF + + +c WRITE(15,'(//A)')' ----------------- RESULTS -----------------' +c WRITE(15,'(A/)') ' -------------------------------------------' +c WRITE(15,'(A)') ' *******************************************' +c WRITE(15,'(A)') ' *******************************************' +c WRITE(15,'(A,F17.3,A)')' ** Area =',STOT,' **' +c IF(.NOT.GHOST)THEN +c WRITE(15,'(A,F17.3,A)')' ** Volume =',VOL,' **' +c END IF +c WRITE(15,'(A,I11,A)')' ** Number of Points = ',NP,' **' +c WRITE(15,'(A)')' *******************************************' +c WRITE(15,'(A)')' *******************************************' + + RETURN + END +C + + + SUBROUTINE mySTAT(NCOR) +C ------------------------------------------------------------- +C This prepares some statistics about the set of spheres +C ------------------------------------------------------------- + IMPLICIT NONE + + INTEGER*2 IUSE + + INTEGER*4 CT6,CT4 + INTEGER*4 I + INTEGER*4 J + INTEGER*4 MAXI,MC + INTEGER*4 NCOR,NINT + INTEGER*4 TMIN,TMAX + + REAL*4 C + REAL*4 R1,R2,RE + REAL*4 VINT + REAL*4 XE + REAL*4 YE + REAL*4 ZE + + PARAMETER (MC=100000,MAXI=100) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + + DIMENSION CT4(MAXI),CT6(MAXI) + + WRITE(15,'(/A)')' ==> Start subroutine mySTAT' + + VINT=0.1 + TMIN=9000 + TMAX=0 + + DO J=1,MAXI + CT4(J)=0 + CT6(J)=0 + END DO + + DO I=1,NCOR + C=RE(I)/VINT + J=INT(C)+1 + IF(IUSE(I).EQ.6)THEN + + IF(J.LT.MAXI)THEN + CT6(J)=CT6(J)+1 + TMAX=MAX(TMAX,J) + TMIN=MIN(TMIN,J) + END IF + + ELSE IF(IUSE(I).EQ.4)THEN + + IF(J.LT.MAXI)THEN + CT4(J)=CT4(J)+1 + TMAX=MAX(TMAX,J) + TMIN=MIN(TMIN,J) + END IF + + END IF + END DO + + WRITE(15,'(A)')' RADII .GE. and .LT. TYPE 4 TYPE 6' + + DO J=TMIN,TMAX + R1=(J-1)*VINT + R2=J*VINT + WRITE(15,'(2F10.5,2I10)')R1,R2,CT4(J),CT6(J) + END DO + + RETURN + END +C + SUBROUTINE SUM(NCOR,RD,OP,LPR) +C -------------------------------------------------------------------- +C Add the solvent radius to every sphere raddi +C Or subtract the solvent radius. +C -------------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR + + INTEGER*2 IUSE + + INTEGER*4 I + INTEGER*4 MC + INTEGER*4 NCOR + + REAL*4 RD,RE + REAL*4 XE + REAL*4 YE + REAL*4 ZE + + CHARACTER*4 OP + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + + IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine SUM' + + IF(OP.EQ.'SUMA')THEN + + IF(LPR)WRITE(15,'(A)')' Adding the radius of the solvent' + DO I=1,NCOR + IF(IUSE(I).NE.1)RE(I)=RE(I)+RD + END DO + + ELSE IF(OP.EQ.'REST')THEN + + IF(LPR)WRITE(15,'(A)')' Subtracting the radius of the solvent' + DO I=1,NCOR + IF(IUSE(I).NE.1)RE(I)=RE(I)-RD + END DO + + ELSE + + WRITE(15,'(A)')' Variable OP badly defined' + STOP + + END IF + + RETURN + END + +C + SUBROUTINE CREA(NATOM,NCOR,RMIN,OFAC,RD,LPR,NDIV) +C ---------------------------------------------------------------- +C This subroutine creates the new spheres +C ---------------------------------------------------------------- + IMPLICIT NONE + LOGICAL LPR + INTEGER*2 IUSE + + INTEGER*4 I + INTEGER*4 J + INTEGER*4 K,KK,KG,KP,KENG + INTEGER*4 LK + INTEGER*4 MC + INTEGER*4 NATOM,NCOR,NEK,NGE,NL1,NL2,NDIV,NENG + + REAL*4 DI + REAL*4 FC,FC1 + REAL*4 OFAC,OFACT + REAL*4 RD,RE,REK,REN,REG,REG2,REGD2,REND2A,REND2C + REAL*4 REP,REP2,REPD2,RMIN,RMID2,RGN + REAL*4 RIJ,RIJ2,RIK,RIN,RNK2 + REAL*4 TEST + REAL*4 XE,XEN + REAL*4 YE,YEN + REAL*4 ZE,ZEN + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + + DIMENSION DI(MC),KENG(MC) + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine CREA ' + + OFACT=1.0E0-OFAC*2.0E0 + + RMID2=(RMIN+RD)*(RMIN+RD) + + NGE=0 + + NL1=2 + NL2=NCOR + + 600 CONTINUE + +C Loop to select the first sphere of the pair. + DO 602 I=NL1,NL2 + IF(IUSE(I).LE.4) GO TO 602 + + DO J=1,NCOR + DI(J)= SQRT( (XE(I)-XE(J)) * (XE(I)-XE(J)) + + & (YE(I)-YE(J)) * (YE(I)-YE(J)) + + & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) ) + END DO + +C +C Loop to select the second sphere of the pair. + + DO 603 J=1,I-1 + IF(IUSE(J).LE.4)GO TO 603 + + RIJ= DI(J) + +C If the solvent can pass through the pair this pair is discarded + TEST=RD+RD+RE(I)+RE(J) + IF(RIJ.GE.TEST) GO TO 603 + + +C Determine which is the largest and smallest sphere + IF(RE(I).GT.RE(J))THEN + REG=RE(I) + REP=RE(J) + KG=I + KP=J + ELSE + REG=RE(J) + REP=RE(I) + KG=J + KP=I + END IF + + REG2=REG*REG + REP2=REP*REP + REGD2=(REG+RD)*(REG+RD) + +C Determine whether the spheres are overlapped + IF(RIJ.LE.(REP+REG))THEN + +C Test of overlapping + TEST=REG+REP*OFACT + IF(RIJ.LT.TEST)GO TO 603 + +C Test of the small sphere + RIJ2=RIJ*RIJ + REPD2=(REP+RD)*(REP+RD) + RGN=(RIJ-REP+REG)*0.5E0 + REND2A=REGD2+RGN*(RGN-(REGD2+RIJ2-REPD2)/RIJ) + IF(REND2A.LE.RMID2) GO TO 603 + +C Spheres A + FC=(RIJ-REP+REG)/(RIJ+REP-REG) + FC1=FC+1.0E0 + XEN=(XE(KG)+FC*XE(KP))/FC1 + YEN=(YE(KG)+FC*YE(KP))/FC1 + ZEN=(ZE(KG)+FC*ZE(KP))/FC1 + REN=SQRT(REND2A)-RD + RIN=(RIJ-RE(J)+RE(I))*0.5E0 + + ELSE + +C Test of the small sphere + RIJ2=RIJ*RIJ + REPD2=(REP+RD)*(REP+RD) + REND2C=REGD2+REG2-(REG/RIJ)*(REGD2+RIJ2-REPD2) + IF(REND2C.LE.RMID2) GO TO 603 + +C Calculate radius for sphere of kind B and separate B and C + RGN=(RIJ-REP+REG)*0.5E0 + REND2A=REGD2+RGN*(RGN-(REGD2+RIJ2-REPD2)/RIJ) + + IF(REND2A.GT.RMID2)THEN + +C Spheres B + FC=(RIJ-REP+REG)/(RIJ+REP-REG) + FC1=FC+1.0E0 + XEN=(XE(KG)+FC*XE(KP))/FC1 + YEN=(YE(KG)+FC*YE(KP))/FC1 + ZEN=(ZE(KG)+FC*ZE(KP))/FC1 + REN=SQRT(REND2A)-RD + RIN=(RIJ-RE(J)+RE(I))*0.5E0 + + ELSE + +C Spheres C + FC=REG/(RIJ-REG) + FC1=FC+1.0E0 + XEN=(XE(KG)+FC*XE(KP))/FC1 + YEN=(YE(KG)+FC*YE(KP))/FC1 + ZEN=(ZE(KG)+FC*ZE(KP))/FC1 + REN=SQRT(REND2C)-RD + IF(KG.EQ.I)THEN + RIN=REG + ELSE + RIN=(RIJ-REG) + END IF + + END IF + + END IF + +C +C Test of overlapping for the new sphere + NENG=0 + DO 604 K=1,NCOR + + RIK=DI(K) + + IF(RIK.GE.(RIN+REN+RE(K))) GO TO 604 + + IF(IUSE(K).LE.3) GO TO 604 + + RNK2 = (XEN-XE(K)) * (XEN-XE(K)) + + & (YEN-YE(K)) * (YEN-YE(K)) + + & (ZEN-ZE(K)) * (ZEN-ZE(K)) + + REK=RE(K) + + IF(RNK2.GE.((REK+REN)*(REK+REN))) GO TO 604 + + TEST=(REN-REK)*(REN-REK) + IF(RNK2.LE.TEST)THEN + + IF(REN.GT.REK)THEN + IF(TEST.LT.4.0E-4) GO TO 603 + NENG=NENG+1 + KENG(NENG)=K + GO TO 604 + ELSE + GO TO 603 + END IF + + END IF + + TEST=REK+REN*OFACT + IF(TEST.LT.0.0E0) GO TO 604 + TEST=TEST*TEST + IF(RNK2.LE.TEST)GO TO 603 + + 604 CONTINUE + +C +C Mark spheres engulfed by the new sphere +C + DO LK=1,NENG + K=KENG(LK) + IUSE(K)=2 + END DO + +C +C Creates the new spheres +C + NCOR=NCOR+1 + XE(NCOR)=XEN + YE(NCOR)=YEN + ZE(NCOR)=ZEN + RE(NCOR)=REN + IUSE(NCOR)=6 + DI(NCOR)=RIN + + 603 CONTINUE + + 602 CONTINUE + + + IF(NCOR.GT.MC)THEN + WRITE(15,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' + STOP + END IF + + NGE=NGE+1 + + IF(NCOR.NE.NL2) THEN +C Mark spheres with area zero + CALL MZERO5(NATOM,NCOR,NL2,NDIV,LPR) + IF(NCOR.NE.NL2) THEN + NL1=NL2+1 + NL2=NCOR + GO TO 600 + END IF + END IF + + IF(LPR)THEN + WRITE(15,'(A,I10)')' Number of generations =',NGE + END IF + + RETURN + END +C + SUBROUTINE BULK(NATOM,NCOR,NDIV,OFAC,RD,LPR) +C ---------------------------------------------------------------- +C This subroutine creates new spheres +C ---------------------------------------------------------------- + IMPLICIT NONE + LOGICAL LPR + INTEGER*2 IUSE + + INTEGER*4 I + INTEGER*4 J + INTEGER*4 K,KK,KENG + INTEGER*4 L,L1,LK,LL + INTEGER*4 MC + INTEGER*4 NATOM,NCOR,NEK,NGE,NDIV,NL1,NL2,NTRI,NENG + INTEGER*4 SC + INTEGER*4 ULL + + REAL*4 DD,DI + REAL*4 FC,FC1 + REAL*4 OFAC,OFACT + REAL*4 RD,RE,REI,REJ,REK,REN,RNK2 + REAL*4 RIJ,RIK,RIN + REAL*4 TEST + REAL*4 XC1,XE,XEN,XPN + REAL*4 YC1,YE,YEN,YPN + REAL*4 ZC1,ZE,ZEN,ZPN + + REAL*8 CV + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + + DIMENSION DI(MC),SC(MC),KENG(MC) + + + IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine BULK ' + + OFACT=1.0E0-OFAC*2.0E0 + + NTRI=60*4**(NDIV-1) + NGE=0 + + NL1=2 + NL2=NCOR + + 600 CONTINUE +C +C Loop to select the first sphere of the pair. + DO 602 I=NL1,NL2 + IF(IUSE(I).LE.4) GO TO 602 + REI=RE(I) + + DO J=1,NCOR + DI(J)=SQRT( (XE(I)-XE(J)) * (XE(I)-XE(J)) + + & (YE(I)-YE(J)) * (YE(I)-YE(J)) + + & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) ) + END DO +C +C Loop to select the second sphere of the pair. + + DO 603 J=1,I-1 + IF(IUSE(J).LE.4)GO TO 603 + REJ=RE(J) + RIJ= DI(J) +C +C If the solvent can pass through the pair this pair is discarded + + IF(RIJ.GE.(RD+RD+REI+REJ)) GO TO 603 +C +C Test of overlapping and assignment of the radius of the new sphere + + IF(REI.GT.REJ)THEN + TEST=REI+REJ*OFACT + IF(RIJ.LT.TEST)GO TO 603 + REN=REI + ELSE + TEST=REJ+REI*OFACT + IF(RIJ.LT.TEST)GO TO 603 + REN=REJ + END IF +C +C Computes coordinates of the new sphere + + FC=(RIJ-REJ+REI)/(RIJ+REJ-REI) + FC1=FC+1.0E0 + XEN=(XE(I)+FC*XE(J))/FC1 + YEN=(YE(I)+FC*YE(J))/FC1 + ZEN=(ZE(I)+FC*ZE(J))/FC1 + RIN=(RIJ-REJ+REI)*0.5E0 + +C +C Test of overlapping for the new sphere + + NENG=0 + DO 604 K=1,NCOR + + RIK=DI(K) + + IF(RIK.GE.(RIN+REN+RE(K))) GO TO 604 + + IF(IUSE(K).LE.3) GO TO 604 + + RNK2 = (XEN-XE(K)) * (XEN-XE(K)) + + & (YEN-YE(K)) * (YEN-YE(K)) + + & (ZEN-ZE(K)) * (ZEN-ZE(K)) + + REK=RE(K) + + IF(RNK2.GE.((REK+REN)*(REK+REN))) GO TO 604 + + TEST=(REN-REK)*(REN-REK) + IF(RNK2.LE.TEST)THEN + + IF(REN.GT.REK)THEN + IF(TEST.LT.4.0E-4) GO TO 603 + NENG=NENG+1 + KENG(NENG)=K + GO TO 604 + ELSE + GO TO 603 + END IF + + END IF + + TEST=REK+REN*OFACT + IF(TEST.LT.0.0E0) GO TO 604 + TEST=TEST*TEST + IF(RNK2.LE.TEST)GO TO 603 + + 604 CONTINUE +C +C Find spheres that are overlapped with the new sphere +C Use radius of the sphere plus RD +C + NEK=0 + DO K=1,NATOM + + IF(IUSE(K).GE.2)THEN + DD= (XEN-XE(K))*(XEN-XE(K)) + + & (YEN-YE(K))*(YEN-YE(K)) + + & (ZEN-ZE(K))*(ZEN-ZE(K)) + + TEST=(REN+RD+RD+RE(K))*(REN+RD+RD+RE(K)) + + IF(DD.LT.TEST)THEN + NEK=NEK+1 + SC(NEK)=K + END IF + + END IF + + END DO + + +C +C Determine if the new sphere has accessible surface area zero. + + ULL=1 + DO 3 L=1,NTRI + XPN=XC1(L)*(REN+RD)+XEN + YPN=YC1(L)*(REN+RD)+YEN + ZPN=ZC1(L)*(REN+RD)+ZEN + + L1=ULL + DO LL=L1,NEK + ULL=LL + K=SC(LL) + DD=(XPN-XE(K))*(XPN-XE(K)) + + & (YPN-YE(K))*(YPN-YE(K)) + + & (ZPN-ZE(K))*(ZPN-ZE(K)) + TEST=(RE(K)+RD)*(RE(K)+RD) + IF(DD.LT.TEST)GO TO 3 + END DO + + DO LL=1,L1-1 + ULL=LL + K=SC(LL) + DD=(XPN-XE(K))*(XPN-XE(K)) + + & (YPN-YE(K))*(YPN-YE(K)) + + & (ZPN-ZE(K))*(ZPN-ZE(K)) + TEST=(RE(K)+RD)*(RE(K)+RD) + IF(DD.LT.TEST)GO TO 3 + END DO + + GO TO 603 + + 3 CONTINUE + +C +C Marks spheres that are engulfed by the new sphere +C + DO LK=1,NENG + K=KENG(LK) + IUSE(K)=2 + END DO + +C +C Save information about the new sphere +C + NCOR=NCOR+1 + XE(NCOR)=XEN + YE(NCOR)=YEN + ZE(NCOR)=ZEN + RE(NCOR)=REN + IUSE(NCOR)=6 + DI(NCOR)=RIN + + 603 CONTINUE + + 602 CONTINUE + + IF(NCOR.GT.MC)THEN + WRITE(15,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' + STOP + END IF + + +C Compute number of generations + NGE=NGE+1 + +C Check if there are new spheres + IF(NCOR.NE.NL2) THEN +C Mark spheres with area zero + CALL MZERO5(NATOM,NCOR,NL2,NDIV,LPR) + IF(NCOR.NE.NL2) THEN + NL1=NL2+1 + NL2=NCOR + GO TO 600 + END IF + END IF + +C Write +C Number of generations + IF(LPR)THEN + WRITE(15,'(A,I10)')' Number of generations =',NGE + END IF + + + RETURN + END +C + +C + SUBROUTINE MZERO5(NATOM,NCOR,NL2,NDIV,LPR) +C ---------------------------------------------------------------- +C This discards spheres(IUSE=2) engulfed by another +C Marks (IUSE=4) the spheres with total area zero. +C ---------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR,CHECK + + INTEGER*2 IUSE + + INTEGER*4 I,J,K + INTEGER*4 MC + INTEGER*4 L,LL,L1 + INTEGER*4 NATOM,NCOR,NDIV,NEJ,NEW,NI,NL2,NTRI,NZERO + INTEGER*4 SC + INTEGER*4 ULL + + REAL*4 DD + REAL*4 RE,REI + REAL*4 TEST + REAL*4 XE,XEI,XC1,XP + REAL*4 YE,YEI,YC1,YP + REAL*4 ZE,ZEI,ZC1,ZP + + REAL*8 CV + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + + + DIMENSION SC(MC),CHECK(MC) + + IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine MZERO5' + +C +C Discard Spheres that have been engulfed by another (iuse=2) + J=0 + K=0 + DO I=NATOM+1,NCOR + NI=I-J + XE(NI)=XE(I) + YE(NI)=YE(I) + ZE(NI)=ZE(I) + RE(NI)=RE(I) + IUSE(NI)=IUSE(I) + + IF(IUSE(I).EQ.2) THEN + J=J+1 + IF(I.LE.NL2)THEN + K=K+1 + END IF + END IF + + END DO + + NEW=NCOR-NL2 + NCOR=NCOR-J + NL2=NL2-K + +C Print information about spheres discarded + IF(LPR)THEN + WRITE(15,'(A,I7)')' New spheres in last generation =',NEW + NEW=NEW-(J-K) + WRITE(15,'(A,I7)')' Final new spheres in last generation =',NEW + WRITE(15,'(A,I7)')' Spheres discarded (engulfed) =',J + END IF + +C Find spheres with zero area. + NZERO=0 + NTRI=60*4**(NDIV-1) + + DO I=1,NL2 + CHECK(I)=.FALSE. + END DO + + DO I=NL2+1,NCOR + CHECK(I)=.FALSE. + IF(IUSE(I).GT.4)CHECK(I)=.TRUE. + END DO + +C +C Start +C + DO 5 I=NCOR,1,-1 + IF(CHECK(I))THEN + + XEI=XE(I) + YEI=YE(I) + ZEI=ZE(I) + REI=RE(I) + +C Find spheres that overlap sphere I. +C + NEJ=0 + DO 7 J=1,NCOR + IF(IUSE(J).GE.3)THEN + + DD=(XEI-XE(J))*(XEI-XE(J)) + + & (YEI-YE(J))*(YEI-YE(J)) + + & (ZEI-ZE(J))*(ZEI-ZE(J)) + TEST=(REI+RE(J))*(REI+RE(J)) + + IF(DD.LT.TEST)THEN + IF(I.NE.J)THEN + + NEJ=NEJ+1 + SC(NEJ)=J + + END IF + END IF + + END IF + + 7 CONTINUE +C +C Mark spheres that should be checked +C + IF(I.GT.NL2)THEN + DO LL=1,NEJ + J=SC(LL) + IF(IUSE(J).GT.4)CHECK(J)=.TRUE. + END DO + END IF + +C +C Determine if the sphere I has area zero + ULL=1 + DO 4 L=1,NTRI + XP=XC1(L)*REI+XEI + YP=YC1(L)*REI+YEI + ZP=ZC1(L)*REI+ZEI + + L1=ULL + DO LL=L1,NEJ + ULL=LL + J=SC(LL) + DD=(XP-XE(J))*(XP-XE(J)) + + & (YP-YE(J))*(YP-YE(J)) + + & (ZP-ZE(J))*(ZP-ZE(J)) + TEST=RE(J)*RE(J) + IF(DD.LT.TEST) GO TO 4 + END DO + + DO LL=1,L1-1 + ULL=LL + J=SC(LL) + DD=(XP-XE(J))*(XP-XE(J)) + + & (YP-YE(J))*(YP-YE(J)) + + & (ZP-ZE(J))*(ZP-ZE(J)) + TEST=RE(J)*RE(J) + IF(DD.LT.TEST) GO TO 4 + END DO + + GO TO 5 + + 4 CONTINUE + + IUSE(I)=4 + NZERO=NZERO+1 + + END IF + 5 CONTINUE + + + + IF(LPR)THEN + WRITE(15,'(A,I7)')' Spheres marked with zero area =',NZERO + END IF + + RETURN + END +C + +C + SUBROUTINE CLEAN5(NATOM,NCOR,NDIV,LPR) +C ---------------------------------------------------------------- +C This discard the spheres of area zero that are not needed for +C the computation of the surface. +C ---------------------------------------------------------------- + IMPLICIT NONE + + LOGICAL LPR,USEFUL + + INTEGER*2 IUSE + + INTEGER*4 I,J + INTEGER*4 MC + INTEGER*4 L,LJ,L1 + INTEGER*4 NATOM,NCOR,NDIV,NEJ,NI,NTRI + INTEGER*4 SC + INTEGER*4 ULJ + + REAL*4 DD + REAL*4 RE,REI + REAL*4 TEST + REAL*4 XE,XEI,XC1,XP + REAL*4 YE,YEI,YC1,YP + REAL*4 ZE,ZEI,ZC1,ZP + + REAL*8 CV + + PARAMETER (MC=100000) + + COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) + COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) + + DIMENSION SC(MC),USEFUL(MC) + + IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine CLEAN5 ' + + NTRI=60*4**(NDIV-1) + + + DO I=1,NATOM + USEFUL(I)=.TRUE. + END DO + + DO I=NATOM+1,NCOR + IF(IUSE(I).NE.4)THEN + USEFUL(I)=.TRUE. + ELSE + USEFUL(I)=.FALSE. + END IF + END DO + + DO I=1,NCOR + IF(IUSE(I).GE.4)THEN + XEI=XE(I) + YEI=YE(I) + ZEI=ZE(I) + REI=RE(I) + +C Find spheres that overlap sphere I. + NEJ=0 + DO J=1,NCOR + IF(IUSE(J).GE.3)THEN + + DD=(XEI-XE(J))*(XEI-XE(J)) + + & (YEI-YE(J))*(YEI-YE(J)) + + & (ZEI-ZE(J))*(ZEI-ZE(J)) + TEST=(REI+RE(J))*(REI+RE(J)) + + IF(DD.LT.TEST)THEN + IF(I.NE.J)THEN + NEJ=NEJ+1 + SC(NEJ)=J + END IF + END IF + + END IF + END DO + +C Find spheres that are needed to discard the triangle L + ULJ=1 + DO 40 L=1,NTRI + XP=XC1(L)*REI+XEI + YP=YC1(L)*REI+YEI + ZP=ZC1(L)*REI+ZEI + +C Among the useful spheres + L1=ULJ + DO LJ=L1,NEJ + ULJ=LJ + J=SC(LJ) + IF(USEFUL(J))THEN + DD=(XP-XE(J))*(XP-XE(J)) + + & (YP-YE(J))*(YP-YE(J)) + + & (ZP-ZE(J))*(ZP-ZE(J)) + TEST=RE(J)*RE(J) + + IF(DD.LT.TEST) GO TO 40 + + END IF + END DO + + DO LJ=1,L1-1 + ULJ=LJ + J=SC(LJ) + IF(USEFUL(J))THEN + DD=(XP-XE(J))*(XP-XE(J)) + + & (YP-YE(J))*(YP-YE(J)) + + & (ZP-ZE(J))*(ZP-ZE(J)) + TEST=RE(J)*RE(J) + + IF(DD.LT.TEST) GO TO 40 + + END IF + END DO + +C Among the not useful + DO LJ=1,NEJ + ULJ=LJ + J=SC(LJ) + IF(.NOT.USEFUL(J))THEN + DD=(XP-XE(J))*(XP-XE(J)) + + & (YP-YE(J))*(YP-YE(J)) + + & (ZP-ZE(J))*(ZP-ZE(J)) + TEST=RE(J)*RE(J) + + IF(DD.LT.TEST)THEN + USEFUL(J)=.TRUE. + GO TO 40 + END IF + + END IF + END DO + + + + 40 CONTINUE + END IF + END DO + +C Discard spheres totally inside of others + J=0 + DO I=NATOM+1,NCOR + NI=I-J + XE(NI)=XE(I) + YE(NI)=YE(I) + ZE(NI)=ZE(I) + RE(NI)=RE(I) + IUSE(NI)=IUSE(I) + + IF(.NOT.USEFUL(I)) THEN + J=J+1 + END IF + + END DO + + NCOR=NCOR-J + + IF(LPR)THEN + WRITE(15,'(A,I7)')' Spheres discarded (not useful) =',J + END IF + + CLOSE(15) + RETURN + END diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index a98ba1ad3a..19fa06edfb 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1236,7 +1236,11 @@ c + cosmo_file end if write(fn,"(a)") "$cosmo" - write(fn,*) " epsilon= ", dielec + if(screen.eq.1d0) then + write(fn,*) " epsilon= infinity" + else + write(fn,*) " epsilon= ", dielec + endif write(fn,*) " rsolv= ", rsolv c write(fn,"(a)") "$cosmo_data" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 529048dec0..17580b2cd7 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -190,6 +190,7 @@ c double precision wleb(mxfac) double precision energy c + logical do_gepol logical oprint_out logical oprint_more logical oprint_debug @@ -204,6 +205,9 @@ c D (ga_nodeid().eq.0) oprint_more = util_print("cosmo_cossrf_more",print_never).and. D (ga_nodeid().eq.0) +c + if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, + $ do_gepol)) do_gepol=.false. c c ----- approximate sphere with segments and points ----- c @@ -267,7 +271,7 @@ c if(radius(iat).eq.0.0d0) then ratm(iat)=0.0d0 else - if (do_cosmo_model.eq.DO_COSMO_KS) then + if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_gepol) then ratm(iat)=(radius(iat)+rsolv)/cau2ang else ratm(iat)=radius(iat)/cau2ang @@ -281,7 +285,7 @@ c call hnd_cossas(nat,xyzatm,ratm,mxatm, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxfac,geom,rtdb) + 3 numpps,xyzff,wleb,mxfac,geom,do_gepol,rtdb) c return 9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6) @@ -374,7 +378,7 @@ C> subroutine hnd_cossas(nat,xyzatm,ratm,mxatom, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxface,geom, + 3 numpps,xyzff,wleb,mxface,geom,do_gepol, 4 rtdb) implicit none #include "cosmo_params.fh" @@ -430,6 +434,13 @@ c integer l_efclb, k_efclb, k_efciat, l_efciat integer l_efczz, k_efczz integer l_msrf,k_msrf +c GEPOL variables + logical do_gepol + real*4 ofac,rd,dvec,rmim + INTEGER*4 ndiv + double precision segarea(mxface) + integer segatom(mxface) +c double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii integer m,mfac,mseg integer nefc,iat,jat,npp,i,iseg,ifac,ief,ipp @@ -470,6 +481,7 @@ c c oprint_debug = util_print("cosmo_cossas_debug",print_debug).and. D (ga_nodeid().eq.0) + dbug=oprint_debug oprint_molsurf = util_print("cosmo_mol_surface",print_never).and. D (ga_nodeid().eq.0) pi = acos(-1.0d0) @@ -483,11 +495,11 @@ c if(ga_nodeid().eq.0) then write(luout,9998) do iat=1,nat - if (do_cosmo_model.eq.DO_COSMO_KS) then + if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_gepol) then write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat), 1 xyzatm(3,iat), 2 (ratm(iat)*cau2ang-rsolv) - else if (do_cosmo_model.eq.DO_COSMO_YK) then + else write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat), 1 xyzatm(3,iat), 2 (ratm(iat)*cau2ang) @@ -701,6 +713,22 @@ c endif enddo c +c Use the GEPOL93 algorithm to obtain a precise SES surface. +c + if (do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then + rd = rsolv/cau2ang + rmim = 0.5 + ofac = 0.8 + ndiv = 3 + call gepol('ESURF',.false.,.false.,.false.,.false.,'TIT',0, + & rmim,'','','',ofac,rd,ndiv,1, + & .false.,.false., + & nat,ratm,xyzatm,mxface, + & nefc,xyzseg,segarea,segatom,srfmol,volmol) + nseg = nefc + end if +c +c c Allocate memory for point charges c if(.not.ma_push_get(mt_dbl,nefc*3,'cosmo efcc',l_efcc,k_efcc)) @@ -736,6 +764,16 @@ c ----- save coordinates of surface points ----- c save segment surfaces c save segment to atom mapping c + if(do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then + do iseg=1,nseg + dbl_mb(k_efcc+3*(iseg-1)) =xyzseg(1,iseg) + dbl_mb(k_efcc+3*(iseg-1)+1)=xyzseg(2,iseg) + dbl_mb(k_efcc+3*(iseg-1)+2)=xyzseg(3,iseg) + + dbl_mb(k_efcs+iseg-1) = segarea(iseg) + int_mb(k_efciat+iseg-1) = segatom(iseg) + enddo + else srfmol=0d0 volmol=0d0 ief =0 @@ -805,6 +843,7 @@ c 775 enddo endif enddo + endif srfmol=srfmol*(cau2ang**2) volmol=volmol*(cau2ang**3) c From 6f9cbecf63c5bcd99d55ad9d824e69ada3403804 Mon Sep 17 00:00:00 2001 From: rpseng Date: Mon, 17 Mar 2025 12:22:20 -0300 Subject: [PATCH 02/53] Fine gepol tesserae. --- src/solvation/cosmo_input.F | 30 +++- src/solvation/gepol_lib.F | 256 ++++++++++++++++------------------ src/solvation/hnd_cosmo_lib.F | 14 +- 3 files changed, 159 insertions(+), 141 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 569c3ce26e..0508379d69 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -80,6 +80,7 @@ c character*255 field logical do_cosmo logical do_gepol + integer cosmo_ndiv logical do_cosmo_file logical do_gasphase logical status @@ -137,6 +138,7 @@ c solvname_long = 'water' cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations + cosmo_ndiv = 2 ! used with the gepol cavity minbem =2 maxbem =4 ! used with the Klamt-Schuurmann model ificos =0 @@ -346,7 +348,7 @@ c if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_gepol flag: use GEPOL93 code for cavity calculation in KS, +c --- do_gepol flag: use GEPOL93 code for SES cavity calculation in KS, c --- not relevant in YK c else if(inp_compare(.false.,'do_gepol',field)) then @@ -356,6 +358,32 @@ c $ call errquit('cosmo_input: cannot put do_gepol in rtdb', $ 0,rtdb_err) c +c --- ndiv: specifies the division level for the triangles on the +c --- surface when do_gepol is activated. +c Valid values are: +c - coarse: 60 triangles per sphere +c - fine : 240 (default) +c - xfine : 960 +c + else if(inp_compare(.false.,'ndiv',field)) then + if (.not.inp_a(token)) + $ call errquit('cosmo_input: ndiv',911, INPUT_ERR) + if (inp_compare(.false.,'coarse',token)) then + cosmo_ndiv = 1 + else if (inp_compare(.false.,'fine',token)) then + cosmo_ndiv = 2 + else if (inp_compare(.false.,'xfine',token)) then + cosmo_ndiv = 3 + else + write(luout,*)"invalid option for NDIV, valid options are:" + write(luout,*)" coarse, fine (default), xfine" + call util_flush(luout) + call errquit("cosmo_input: invalid option for NDIV",911, + $ INPUT_ERR) + endif + if (.not. rtdb_put(rtdb,'cosmo:ndiv',mt_int,1,cosmo_ndiv)) + $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) +c c --- parameter file c else if(inp_compare(.false.,'parameters',field)) then diff --git a/src/solvation/gepol_lib.F b/src/solvation/gepol_lib.F index 46f8ed3760..2ec0db6bdf 100644 --- a/src/solvation/gepol_lib.F +++ b/src/solvation/gepol_lib.F @@ -1,18 +1,23 @@ c ============================================================= -c GEPOL library version +c GEPOL Library - Modified Version c Rafael de P. Soares - https://ufrgs.br/lvpp c March 2025 c -c All modifications are in **lowercase**, while original code -c remains in UPPERCASE. -c The same convention applies to comment lines: original -c comments start with "C", while modified ones start with "c". +c Modification Guidelines: +c - All modifications are in **lowercase**, while original code +c remains in UPPERCASE. +c - The same convention applies to comments: original comments +c start with "C", while modified ones start with "c". c -c The present modification provides a subroutine to compute -c the cavity and return the results via arguments, avoiding -c file I/O. +c Summary of Modifications: +c - Added a subroutine to compute the cavity and return results +c via arguments, eliminating the need for file I/O. +c - Added a flag to disable the regrouping of secondary +c triangles, allowing for finer tesserae output. c -c Further cleanup and improvements are likely possible. +c Further cleanup and improvements may be possible. +c Original source available at: +c https://ftp.uv.es/pub/src/gepol/gepol93/ c c ============================================================= C ============================================================= @@ -392,7 +397,7 @@ C*************************************************************************** c additional inputs here & natom,ratm,xyzatm,mxseg, c outputs from here on - & np,xyzseg,areaseg,atomseg,stot,vol) + & np,xyzseg,areaseg,atomseg,stot,vol,rgrp) IMPLICIT NONE LOGICAL ASS1 @@ -418,6 +423,7 @@ c outputs from here on double precision dx,dy,dz double precision dseg, dsegmin integer i,j + logical rgrp REAL*4 AP REAL*4 DVEC @@ -430,24 +436,21 @@ c outputs from here on REAL*8 CV REAL*8 STOT,VOL - CHARACTER*5000 DISF,COOF,SPHF,TIT,VECF + CHARACTER*80 DISF,COOF,SPHF,TIT,VECF CHARACTER*33 LABEL CHARACTER*5 KSURF - CHARACTER*5000 OUTF_LOG - + PARAMETER (MC=100000,MV=100000) COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360) COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) - + DIMENSION LABEL(MC),TIT(20) -c CALL getarg(18, OUTF_LOG) -c OPEN(UNIT=15,FILE=OUTF_LOG,FORM='FORMATTED',STATUS='UNKNOWN') -c WRITE(15,'(A )') ' =============================' -c WRITE(15,'(A )') ' ==== GEPOL93 Version 8 ====' -c WRITE(15,'(A/)') ' =============================' +c WRITE(6,'(A )') ' =============================' +c WRITE(6,'(A )') ' ==== GEPOL93 Version 8 ====' +c WRITE(6,'(A/)') ' =============================' C*****Read input**** @@ -456,8 +459,6 @@ c CALL READIN (KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC c & ,ASS1,LPR) - - C Write general output c CALL GWRITE(KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC @@ -521,7 +522,7 @@ C Compute the surface IF(KSURF.EQ.'ASURF')CALL SUM(NCOR,RD,'SUMA',LPR) - CALL GEOCAV(NCOR,NP,NDIV,GHOST,LPR) + CALL GEOCAV(NCOR,NP,NDIV,GHOST,LPR,rgrp) IF(KSURF.EQ.'ESURF')THEN @@ -537,9 +538,10 @@ C C Print several files IF(PSPH)CALL PRISPH(NATOM,NCOR,NP,REDU,SPHF,LABEL,TIT,LT,LPR) - IF(PVEC)CALL PRIVEC(NATOM,NP,DVEC,TIT,LT,VECF,LABEL,LPR,STOT,VOL) + IF(PVEC)CALL PRIVEC(NP,DVEC,TIT,LT,VECF,LPR) IF(PDIS)CALL PRIDIS(NP,DISF,TIT,LT,LPR) + c Copy back segment information do i=1,np @@ -549,20 +551,6 @@ c Copy back segment information areaseg(i) = ap(i) atomseg(i) = isa(i) - if(atomseg(i).gt.natom) then -c No original atom assigned, get the closest we find - dsegmin=1.d30 - do j=1,natom - dx=(xp(i)-xe(j)) - dy=(yp(i)-ye(j)) - dz=(zp(i)-ze(j)) - dseg=SQRT(dx*dx+dy*dy+dz*dz) - if(dseg.lt.dsegmin) then - dsegmin=dseg - atomseg(i) = j - endif - enddo - endif end do c STOP @@ -600,17 +588,17 @@ C ------------------------------------------------------------------- DIMENSION IUC(MI) -c IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine Pcount ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine Pcount ' NEWS=NCOR-NATOM c IF(KSURF.EQ.'ESURF')THEN -c WRITE(15,'(3(A,I7/))') +c WRITE(6,'(3(A,I7/))') c & ' Number of INITIAL coordinates ',NATOM, c & ' Number of NEW coordinates ',NEWS, c & ' Number of TOTAL coordinates ',NCOR c ELSE -c WRITE(15,'(A,I7/)') +c WRITE(6,'(A,I7/)') c & ' Number of TOTAL coordinates ',NCOR c END IF @@ -631,12 +619,12 @@ c END IF IF(FIRST)THEN FIRST=.FALSE. -c WRITE(15,'(A)') -c & ' MORE INFORMATION ABOUT INITIAL SET OF COORDINATES' + WRITE(6,'(A)') + & ' MORE INFORMATION ABOUT INITIAL SET OF COORDINATES' END IF -c WRITE(15,'(A,I2,A,I7)') -c & ' Number of coordinates with IUSE ',J,'=',IUC(J) + WRITE(6,'(A,I2,A,I7)') + & ' Number of coordinates with IUSE ',J,'=',IUC(J) END IF END DO @@ -657,18 +645,18 @@ c & ' Number of coordinates with IUSE ',J,'=',IUC(J) IF(FIRST)THEN FIRST=.FALSE. -c WRITE(15,'(A)') -c & ' MORE INFORMATION ABOUT NEW SET OF COORDINATES' + WRITE(6,'(A)') + & ' MORE INFORMATION ABOUT NEW SET OF COORDINATES' END IF -c WRITE(15,'(A,I2,A,I7)') -c & ' Number of coordinates with IUSE ',J,'=',IUC(J) + WRITE(6,'(A,I2,A,I7)') + & ' Number of coordinates with IUSE ',J,'=',IUC(J) END IF END DO END IF - IF(LPR)CALL mySTAT(NCOR) + IF(LPR)CALL GSTAT(NCOR) END IF @@ -739,7 +727,7 @@ C -------------------------------------------------------------------- $ 0.6283185307179586D0,0.0 D0 / DATA FIR/1.2566370614359173 D0/ -c IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine TES ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine TES ' CV(1,1)=0.D0 CV(1,2)=0.D0 @@ -796,7 +784,7 @@ C --------------------------------------------------------------- DATA ZERO/0.0D0/ DATA PI/3.1415926535897932D0/ - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine DIVIDE ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine DIVIDE ' IJ=0 C*****Level 1**************************** @@ -997,7 +985,7 @@ C --------------------------------------------------------------------- END C - SUBROUTINE GEOCAV(NCOR,NP,NDIV,GHOST,LPR) + SUBROUTINE GEOCAV(NCOR,NP,NDIV,GHOST,LPR,rgrp) C ------------------------------------------------------------------ C This computes the surface. C ------------------------------------------------------------------ @@ -1005,6 +993,7 @@ C ------------------------------------------------------------------ LOGICAL GHOST LOGICAL LPR + logical rgrp INTEGER*2 IUSE @@ -1038,7 +1027,7 @@ C ------------------------------------------------------------------ DATA PI/3.141593E0/ - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine GEOCAV ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine GEOCAV ' NP=0 @@ -1128,26 +1117,42 @@ C It prepares the coordinates for the main triangle YPL=YPL+YSL ZPL=ZPL+ZSL NTS=NTS+1 +c +c In case we want all secondary triangles + if(.not.rgrp) then + NP=NP+1 + XP(NP)=XSL+XEI + YP(NP)=YSL+YEI + ZP(NP)=ZSL+ZEI + AP(NP)=ATS + ITO(NP)=J + ISO(NP)=I + ISA(NP)=I + end if +c 3 CONTINUE C C It reduces the secondary triangles to the main triangle. IF(NTS.EQ.0)GO TO 2 - ATP=ATS*NTS - XPL=XPL/NTS - YPL=YPL/NTS - ZPL=ZPL/NTS - RRR=SQRT(XPL*XPL+YPL*YPL+ZPL*ZPL) - FC=REI/RRR +c If the regroup of secondary triangles is on + if(rgrp) then + ATP=ATS*NTS + XPL=XPL/NTS + YPL=YPL/NTS + ZPL=ZPL/NTS + RRR=SQRT(XPL*XPL+YPL*YPL+ZPL*ZPL) + FC=REI/RRR - NP=NP+1 - XP(NP)=XPL*FC+XEI - YP(NP)=YPL*FC+YEI - ZP(NP)=ZPL*FC+ZEI - AP(NP)=ATP - ITO(NP)=J - ISO(NP)=I - ISA(NP)=I + NP=NP+1 + XP(NP)=XPL*FC+XEI + YP(NP)=YPL*FC+YEI + ZP(NP)=ZPL*FC+ZEI + AP(NP)=ATP + ITO(NP)=J + ISO(NP)=I + ISA(NP)=I + end if 2 CONTINUE @@ -1161,7 +1166,7 @@ C It reduces the secondary triangles to the main triangle. C C - SUBROUTINE PRIVEC(NATOM,NP,DVEC,TIT,LT,VECF,LABEL,LPR,STOT,VOL) + SUBROUTINE PRIVEC(NP,DVEC,TIT,LT,VECF,LPR) C -------------------------------------------------------------- C This computes the vectors over the surface with module DVEC. C Prints the coordinates of the centers of the tesserae, the @@ -1178,7 +1183,7 @@ C -------------------------------------------------------------- INTEGER*4 J INTEGER*4 LT INTEGER*4 MC,MV - INTEGER*4 NATOM,NP + INTEGER*4 NP REAL*4 AP REAL*4 DVEC @@ -1187,11 +1192,8 @@ C -------------------------------------------------------------- REAL*4 XE,XP,XVEC REAL*4 YE,YP,YVEC REAL*4 ZE,ZP,ZVEC - - REAL*8 STOT,VOL CHARACTER*80 TIT,VECF - CHARACTER*33 LABEL PARAMETER (MC=100000,MV=100000) @@ -1199,29 +1201,18 @@ C -------------------------------------------------------------- COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) DIMENSION TIT(20) - DIMENSION LABEL(MC) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine PRIVEC ' - WRITE(15,'(A/1X,A)')' Printing vectors in file:',VECF + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine PRIVEC ' + WRITE(6,'(A/1X,A)')' Printing vectors in file:',VECF - OPEN(UNIT=8,FILE=VECF,FORM='FORMATTED',STATUS='UNKNOWN') - -C DO I=1,LT -C WRITE(8,'(2A)')'*',TIT(I) -C END DO + OPEN(UNIT=8,FILE=VECF,FORM='UNFORMATTED',STATUS='UNKNOWN') -C TOTAL AREA AND VOLUME - WRITE(8,'(F10.5)') STOT - WRITE(8,'(F10.5)') VOL + WRITE(8)LT + DO I=1,LT + WRITE(8)TIT(I) + END DO -C ATOM INFORMATION - WRITE(8,'(I8)') NATOM - DO I = 1,NATOM - WRITE(8,'(4F10.5,A)') XE(I),YE(I),ZE(I),RE(I),LABEL(I) - ENDDO - -C SEGMENTS INFORMATION - WRITE(8,'(I8)') NP + WRITE(8)NP C ISCH=0 @@ -1240,9 +1231,7 @@ C YVEC=(YP(I)-YE(J))*FDR ZVEC=(ZP(I)-ZE(J))*FDR -C WRITE(8)ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC - WRITE(8,'(3I8,7F10.5)') - & ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC + WRITE(8)ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC END DO @@ -1286,8 +1275,8 @@ C --------------------------------------------------------------- DIMENSION AE(MC),LABEL(MC),TIT(20) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine PRISPH ' - WRITE(15,'(A/1X,A)')' Printing Information of Spheres in file:', + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine PRISPH ' + WRITE(6,'(A/1X,A)')' Printing Information of Spheres in file:', & SPHF DO J=1,NCOR @@ -1371,8 +1360,8 @@ C ------------------------------------------------------------- DIMENSION VERTEX(6,3),PLUS1(6,3),TIT(20) - IF(LPR)WRITE(15,'(/A)')' ==> Start Subroutine PRIDIS ' - WRITE(15,'(A/1x,A)')' Printing Display information in file:',DISF + IF(LPR)WRITE(6,'(/A)')' ==> Start Subroutine PRIDIS ' + WRITE(6,'(A/1x,A)')' Printing Display information in file:',DISF OPEN(UNIT=15,FILE=DISF,FORM='UNFORMATTED',STATUS='UNKNOWN') @@ -1452,7 +1441,7 @@ C -------------------------------------------------------------------- COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine ASSIGN1 ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine ASSIGN1 ' DO I=1,NP IF(ISO(I).GT.NATOM)THEN @@ -1537,7 +1526,7 @@ C -------------------------------------------------------------------- COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine SHELL ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine SHELL ' DO I=1,NCOR-1 @@ -1603,7 +1592,7 @@ C --------------------------------------------------------------------- COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine VOLARE ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine VOLARE ' STOT=0.0E0 VOL=0.0E0 @@ -1637,24 +1626,24 @@ C --------------------------------------------------------------------- END IF -c WRITE(15,'(//A)')' ----------------- RESULTS -----------------' -c WRITE(15,'(A/)') ' -------------------------------------------' -c WRITE(15,'(A)') ' *******************************************' -c WRITE(15,'(A)') ' *******************************************' -c WRITE(15,'(A,F17.3,A)')' ** Area =',STOT,' **' -c IF(.NOT.GHOST)THEN -c WRITE(15,'(A,F17.3,A)')' ** Volume =',VOL,' **' -c END IF -c WRITE(15,'(A,I11,A)')' ** Number of Points = ',NP,' **' -c WRITE(15,'(A)')' *******************************************' -c WRITE(15,'(A)')' *******************************************' + WRITE(6,'(//A)')' ----------------- RESULTS -----------------' + WRITE(6,'(A/)') ' -------------------------------------------' + WRITE(6,'(A)') ' *******************************************' + WRITE(6,'(A)') ' *******************************************' + WRITE(6,'(A,F17.3,A)')' ** Area =',STOT,' **' + IF(.NOT.GHOST)THEN + WRITE(6,'(A,F17.3,A)')' ** Volume =',VOL,' **' + END IF + WRITE(6,'(A,I11,A)')' ** Number of Points = ',NP,' **' + WRITE(6,'(A)')' *******************************************' + WRITE(6,'(A)')' *******************************************' RETURN END C - SUBROUTINE mySTAT(NCOR) + SUBROUTINE GSTAT(NCOR) C ------------------------------------------------------------- C This prepares some statistics about the set of spheres C ------------------------------------------------------------- @@ -1682,7 +1671,7 @@ C ------------------------------------------------------------- DIMENSION CT4(MAXI),CT6(MAXI) - WRITE(15,'(/A)')' ==> Start subroutine mySTAT' + WRITE(6,'(/A)')' ==> Start subroutine STAT' VINT=0.1 TMIN=9000 @@ -1715,12 +1704,12 @@ C ------------------------------------------------------------- END IF END DO - WRITE(15,'(A)')' RADII .GE. and .LT. TYPE 4 TYPE 6' + WRITE(6,'(A)')' RADII .GE. and .LT. TYPE 4 TYPE 6' DO J=TMIN,TMAX R1=(J-1)*VINT R2=J*VINT - WRITE(15,'(2F10.5,2I10)')R1,R2,CT4(J),CT6(J) + WRITE(6,'(2F10.5,2I10)')R1,R2,CT4(J),CT6(J) END DO RETURN @@ -1752,25 +1741,25 @@ C -------------------------------------------------------------------- COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC) - IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine SUM' + IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine SUM' IF(OP.EQ.'SUMA')THEN - IF(LPR)WRITE(15,'(A)')' Adding the radius of the solvent' + IF(LPR)WRITE(6,'(A)')' Adding the radius of the solvent' DO I=1,NCOR IF(IUSE(I).NE.1)RE(I)=RE(I)+RD END DO ELSE IF(OP.EQ.'REST')THEN - IF(LPR)WRITE(15,'(A)')' Subtracting the radius of the solvent' + IF(LPR)WRITE(6,'(A)')' Subtracting the radius of the solvent' DO I=1,NCOR IF(IUSE(I).NE.1)RE(I)=RE(I)-RD END DO ELSE - WRITE(15,'(A)')' Variable OP badly defined' + WRITE(6,'(A)')' Variable OP badly defined' STOP END IF @@ -1811,7 +1800,7 @@ C ---------------------------------------------------------------- DIMENSION DI(MC),KENG(MC) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine CREA ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine CREA ' OFACT=1.0E0-OFAC*2.0E0 @@ -1994,7 +1983,7 @@ C IF(NCOR.GT.MC)THEN - WRITE(15,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' + WRITE(6,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' STOP END IF @@ -2011,7 +2000,7 @@ C Mark spheres with area zero END IF IF(LPR)THEN - WRITE(15,'(A,I10)')' Number of generations =',NGE + WRITE(6,'(A,I10)')' Number of generations =',NGE END IF RETURN @@ -2054,7 +2043,7 @@ C ---------------------------------------------------------------- DIMENSION DI(MC),SC(MC),KENG(MC) - IF(LPR)WRITE(15,'(/A)')' ===> Start Subroutine BULK ' + IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine BULK ' OFACT=1.0E0-OFAC*2.0E0 @@ -2231,7 +2220,7 @@ C 602 CONTINUE IF(NCOR.GT.MC)THEN - WRITE(15,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' + WRITE(6,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED' STOP END IF @@ -2253,7 +2242,7 @@ C Mark spheres with area zero C Write C Number of generations IF(LPR)THEN - WRITE(15,'(A,I10)')' Number of generations =',NGE + WRITE(6,'(A,I10)')' Number of generations =',NGE END IF @@ -2297,7 +2286,7 @@ C ---------------------------------------------------------------- DIMENSION SC(MC),CHECK(MC) - IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine MZERO5' + IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine MZERO5' C C Discard Spheres that have been engulfed by another (iuse=2) @@ -2326,10 +2315,10 @@ C Discard Spheres that have been engulfed by another (iuse=2) C Print information about spheres discarded IF(LPR)THEN - WRITE(15,'(A,I7)')' New spheres in last generation =',NEW + WRITE(6,'(A,I7)')' New spheres in last generation =',NEW NEW=NEW-(J-K) - WRITE(15,'(A,I7)')' Final new spheres in last generation =',NEW - WRITE(15,'(A,I7)')' Spheres discarded (engulfed) =',J + WRITE(6,'(A,I7)')' Final new spheres in last generation =',NEW + WRITE(6,'(A,I7)')' Spheres discarded (engulfed) =',J END IF C Find spheres with zero area. @@ -2431,7 +2420,7 @@ C Determine if the sphere I has area zero IF(LPR)THEN - WRITE(15,'(A,I7)')' Spheres marked with zero area =',NZERO + WRITE(6,'(A,I7)')' Spheres marked with zero area =',NZERO END IF RETURN @@ -2473,7 +2462,7 @@ C ---------------------------------------------------------------- DIMENSION SC(MC),USEFUL(MC) - IF(LPR)WRITE(15,'(/A)')' ==> Start subroutine CLEAN5 ' + IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine CLEAN5 ' NTRI=60*4**(NDIV-1) @@ -2597,9 +2586,8 @@ C Discard spheres totally inside of others NCOR=NCOR-J IF(LPR)THEN - WRITE(15,'(A,I7)')' Spheres discarded (not useful) =',J + WRITE(6,'(A,I7)')' Spheres discarded (not useful) =',J END IF - CLOSE(15) RETURN END diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 17580b2cd7..b49b38da54 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -716,15 +716,17 @@ c c Use the GEPOL93 algorithm to obtain a precise SES surface. c if (do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then +c We are sending all arguments in A.U. rd = rsolv/cau2ang - rmim = 0.5 + rmim = 0.5/cau2ang ofac = 0.8 - ndiv = 3 + dvec = 1.0 + if(.not.rtdb_get(rtdb,'cosmo:ndiv',mt_int,1,ndiv)) ndiv=2 call gepol('ESURF',.false.,.false.,.false.,.false.,'TIT',0, - & rmim,'','','',ofac,rd,ndiv,1, - & .false.,.false., - & nat,ratm,xyzatm,mxface, - & nefc,xyzseg,segarea,segatom,srfmol,volmol) + & rmim,'','','',ofac,rd,ndiv,dvec, + & .true.,.false., + & nat,ratm,xyzatm,mxface, + & nefc,xyzseg,segarea,segatom,srfmol,volmol,.false.) nseg = nefc end if c From fe9a5083eebce77e02835a665425191550e54cac Mon Sep 17 00:00:00 2001 From: rpseng Date: Mon, 17 Mar 2025 19:29:03 -0300 Subject: [PATCH 03/53] Improved surfaces. --- src/solvation/hnd_cosmo_lib.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index b49b38da54..7dda0638b0 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -719,7 +719,7 @@ c c We are sending all arguments in A.U. rd = rsolv/cau2ang rmim = 0.5/cau2ang - ofac = 0.8 + ofac = 0.9 ! to reduce the concave regions dvec = 1.0 if(.not.rtdb_get(rtdb,'cosmo:ndiv',mt_int,1,ndiv)) ndiv=2 call gepol('ESURF',.false.,.false.,.false.,.false.,'TIT',0, From bb249214837f2d605fab1ca09a15afc7cd68de98 Mon Sep 17 00:00:00 2001 From: rpseng Date: Tue, 18 Mar 2025 07:20:45 -0300 Subject: [PATCH 04/53] Fix cosmo output with gas phase disabled. --- src/solvation/cosmo_smd_output.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_smd_output.F b/src/solvation/cosmo_smd_output.F index d8de8429e8..afba283448 100644 --- a/src/solvation/cosmo_smd_output.F +++ b/src/solvation/cosmo_smd_output.F @@ -18,7 +18,7 @@ c Standard cosmo output c if (.not.do_cosmo_smd) then write(luout,911) - if (dabs(egas).gt.0.d0) then + if (dabs(egas).gt.1d-9) then write(luout,912) egas write(luout,913) esol write(luout,914) (egas-esol),(egas-esol)*cau2kcal @@ -30,7 +30,7 @@ c else ! cosmo-smd output c write(luout,819) - if (dabs(egas).gt.0.d0) then + if (dabs(egas).gt.1d-9) then write(luout,820) egas write(luout,821) (gstote-gspol) write(luout,822) (gstote-gspol-egas), From 16cb5d2d90ac60c3adf0cc59f4fb7bbac2711607 Mon Sep 17 00:00:00 2001 From: rpseng Date: Tue, 18 Mar 2025 14:14:02 -0300 Subject: [PATCH 05/53] Atom tag instead of number (ECP issues). --- src/solvation/hnd_coschg.F | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 19fa06edfb..c37bceb3a5 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -528,8 +528,8 @@ c integer cosmo_sccor ! do correction? integer nodcmp ! flag specifying how to handle errors integer need ! the amount of memory needed c - integer l_epot, l_xyzpt, l_zanpt ! memory handles - integer k_epot, k_xyzpt, k_zanpt ! memory offsets + integer l_epot, l_xyzpt, l_zanpt, l_costag ! memory handles + integer k_epot, k_xyzpt, k_zanpt, k_costag ! memory offsets c double precision charge ! the total QM region charge double precision chgnuc ! the total nuclear charge @@ -719,9 +719,11 @@ c & call errquit('hnd_coschg: ma failed',911,MA_ERR) if (.not. ma_push_get(mt_dbl,nat,'zan pnt',l_zanpt,k_zanpt)) & call errquit('hnd_coschg: ma failed',911,MA_ERR) + if (.not. ma_push_get(mt_byte,nat*16,'tags',l_costag,k_costag)) + & call errquit('hnd_coschg: k_costag failed',911,MA_ERR) do iat=1,nat - if(.not.geom_cent_get(geom,iat,at_tag,dbl_mb(k_xyzpt+3*(iat-1)), - & dbl_mb(k_zanpt+iat-1))) call + if(.not.geom_cent_get(geom,iat,byte_mb(k_costag+16*(iat-1)), + & dbl_mb(k_xyzpt+3*(iat-1)),dbl_mb(k_zanpt+iat-1))) call & errquit('hnd_coschg: geom_cent_get',911,GEOM_ERR) enddo ! iat c @@ -1251,11 +1253,13 @@ c write(fn,"(a)") "$coord_rad" write(fn,"(a)") "#atom x y z [a.u.] element radius [A]" do i = 1,nat + call util_set_ma_char_arrays(16, + + byte_mb(k_costag+16*(i-1)),at_tag) write(fn,*) i, + dbl_mb(k_xyzpt +3*(i-1)), + dbl_mb(k_xyzpt+1+3*(i-1)), + dbl_mb(k_xyzpt+2+3*(i-1)), - + int(dbl_mb(k_zanpt+i-1)), + + at_tag, + ratm(i)*cau2ang enddo ! i c From 7d916b7f58c327b24bab38da82d2daf74c7f2ec4 Mon Sep 17 00:00:00 2001 From: rpseng Date: Wed, 19 Mar 2025 09:01:39 -0300 Subject: [PATCH 06/53] Fix derivatives, plus polishing options/messages. --- src/solvation/cosmo_initialize.F | 8 +++++++- src/solvation/cosmo_input.F | 20 ++++++++++++-------- src/solvation/hnd_cosmo_lib.F | 31 +++++++++++++++++++++---------- 3 files changed, 40 insertions(+), 19 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index dc3e28b55d..323ad510dc 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -44,7 +44,7 @@ c character*16 ctag(203) double precision crad(203) c - logical odbug, osome + logical odbug, osome, do_gepol integer me c c @@ -254,6 +254,9 @@ c do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) D dielec =78.4d0 ! default water dielectric + do_gepol = .false. + if(.not.rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol)) + D do_gepol = .false. cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -506,6 +509,7 @@ c write(Luout,9999) if (do_cosmo_model.eq.DO_COSMO_KS) then write(Luout,9970) + if (do_gepol) write (Luout,8870) else if (do_cosmo_model.eq.DO_COSMO_YK) then write(Luout,9971) endif @@ -750,6 +754,8 @@ c 9972 format(' surface charge correction = ',a) 9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l') 9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799') +c TODO: describe the GEPOL modifications and publish a new article + 8870 format(' SES surface, doi: 10.1002/jcc.540151009, ??') 9969 format(' Using -Lebedev- grid') 9968 format(' -iangleb',I4) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 0508379d69..4335e60af3 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -326,8 +326,10 @@ c --- do_cosmo_yk: switch to York-Karplus model c else if(inp_compare(.false.,'do_cosmo_yk',field)) then do_cosmo_model=DO_COSMO_YK - if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, - $ do_cosmo_model)) + do_gepol=.true. + if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, + $ do_cosmo_model) + $ .and.rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol))) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_file flag @@ -348,15 +350,17 @@ c if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_gepol flag: use GEPOL93 code for SES cavity calculation in KS, -c --- not relevant in YK +c --- do_gepol flag: use GEPOL93 code for SES cavity calculation. +c --- This option also forces using the KS method. c else if(inp_compare(.false.,'do_gepol',field)) then do_gepol=.true. - if (.not. - $ rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol)) - $ call errquit('cosmo_input: cannot put do_gepol in rtdb', - $ 0,rtdb_err) + do_cosmo_model=DO_COSMO_KS + if (.not.(rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol) + $ .and.rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, + $ do_cosmo_model))) + $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) + c c --- ndiv: specifies the division level for the triangles on the c --- surface when do_gepol is activated. diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 7dda0638b0..2153929419 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -487,7 +487,11 @@ c pi = acos(-1.0d0) c if(ga_nodeid().eq.0) then - write(luout,9999) + if(do_gepol) then + write(luout,8888) + else + write(luout,9999) + endif endif c c ----- print atomic centers ----- @@ -681,7 +685,7 @@ c c enddo c - if(ga_nodeid().eq.0) then + if(ga_nodeid().eq.0.and..not.do_gepol) then write(luout,9985) nseg,nfac write(luout,9992) do iat=1,nat @@ -692,7 +696,7 @@ c write(luout,9991) iat,nspa(iat),nppa(iat),npp enddo endif - if(oprint_debug) then + if(oprint_debug.and..not.do_gepol) then write(luout,9987) do iat=1,nat do iseg=1,nseg @@ -720,7 +724,7 @@ c We are sending all arguments in A.U. rd = rsolv/cau2ang rmim = 0.5/cau2ang ofac = 0.9 ! to reduce the concave regions - dvec = 1.0 + dvec = 1.0 ! segment vector direction, not relevant if(.not.rtdb_get(rtdb,'cosmo:ndiv',mt_int,1,ndiv)) ndiv=2 call gepol('ESURF',.false.,.false.,.false.,.false.,'TIT',0, & rmim,'','','',ofac,rd,ndiv,dvec, @@ -767,13 +771,19 @@ c save segment surfaces c save segment to atom mapping c if(do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then - do iseg=1,nseg - dbl_mb(k_efcc+3*(iseg-1)) =xyzseg(1,iseg) - dbl_mb(k_efcc+3*(iseg-1)+1)=xyzseg(2,iseg) - dbl_mb(k_efcc+3*(iseg-1)+2)=xyzseg(3,iseg) +c Save gepol results, but keep the segments sorted by atom for grad_hdn_cos + ief = 0 + do iat=1,nat + do iseg=1,nseg + if(iat.ne.segatom(iseg)) cycle + ief = ief+1 + dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) + dbl_mb(k_efcc+3*(ief-1)+1)=xyzseg(2,iseg) + dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg) - dbl_mb(k_efcs+iseg-1) = segarea(iseg) - int_mb(k_efciat+iseg-1) = segatom(iseg) + dbl_mb(k_efcs+ief-1) = segarea(iseg) + int_mb(k_efciat+ief-1) = segatom(iseg) + enddo enddo else srfmol=0d0 @@ -970,6 +980,7 @@ c c return 9999 format(/,1x,'solvent accessible surface',/,1x,26(1h-)) + 8888 format(/,1x,'solvent excluded surface',/,1x,26(1h-)) 9998 format(/,1x,'---------- ATOMIC COORDINATES (A.U.) ----------', 1 '-- VDWR(ANG.) --') 9997 format( 1x,i5,3f14.8,f10.3) From 910c4a819defeee4405d067a6c87003d0f5f85d0 Mon Sep 17 00:00:00 2001 From: rpseng Date: Wed, 19 Mar 2025 16:53:27 -0300 Subject: [PATCH 07/53] Revert dirty fix. --- src/solvation/cosmo_smd_output.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_smd_output.F b/src/solvation/cosmo_smd_output.F index afba283448..05c7d98a4b 100644 --- a/src/solvation/cosmo_smd_output.F +++ b/src/solvation/cosmo_smd_output.F @@ -18,7 +18,7 @@ c Standard cosmo output c if (.not.do_cosmo_smd) then write(luout,911) - if (dabs(egas).gt.1d-9) then + if (dabs(egas).gt.0d0) then write(luout,912) egas write(luout,913) esol write(luout,914) (egas-esol),(egas-esol)*cau2kcal @@ -30,7 +30,7 @@ c else ! cosmo-smd output c write(luout,819) - if (dabs(egas).gt.1d-9) then + if (dabs(egas).gt.0d0) then write(luout,820) egas write(luout,821) (gstote-gspol) write(luout,822) (gstote-gspol-egas), From 7de99e745e742306b95edc8abb55227c84e9e565 Mon Sep 17 00:00:00 2001 From: rpseng Date: Wed, 19 Mar 2025 16:54:18 -0300 Subject: [PATCH 08/53] More comments. --- src/solvation/cosmo_input.F | 2 +- src/solvation/hnd_cosmo_lib.F | 8 +++++--- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 4335e60af3..40288439a7 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -326,7 +326,7 @@ c --- do_cosmo_yk: switch to York-Karplus model c else if(inp_compare(.false.,'do_cosmo_yk',field)) then do_cosmo_model=DO_COSMO_YK - do_gepol=.true. + do_gepol=.false. if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) $ .and.rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol))) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 2153929419..6ead6cd1da 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -487,9 +487,11 @@ c pi = acos(-1.0d0) c if(ga_nodeid().eq.0) then - if(do_gepol) then + if(do_cosmo_model.eq.DO_COSMO_KS) then write(luout,8888) else +c YK model is currently using a vdW surface and not SAS +c as described in the original paper. write(luout,9999) endif endif @@ -979,8 +981,8 @@ c & errquit('cosmo_cossas chop stack k_efcc failed',911,MA_ERR) c return - 9999 format(/,1x,'solvent accessible surface',/,1x,26(1h-)) - 8888 format(/,1x,'solvent excluded surface',/,1x,26(1h-)) + 9999 format(/,1x,' van der Waals surface ',/,1x,26(1h-)) + 8888 format(/,1x,' solvent excluded surface ',/,1x,26(1h-)) 9998 format(/,1x,'---------- ATOMIC COORDINATES (A.U.) ----------', 1 '-- VDWR(ANG.) --') 9997 format( 1x,i5,3f14.8,f10.3) From d700bcd9bd5176c9ffa18a11c30313eb737c6e87 Mon Sep 17 00:00:00 2001 From: rpseng Date: Wed, 19 Mar 2025 16:59:54 -0300 Subject: [PATCH 09/53] Polishing. --- src/solvation/hnd_cosmo_lib.F | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 6ead6cd1da..28745e211c 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -721,7 +721,7 @@ c c c Use the GEPOL93 algorithm to obtain a precise SES surface. c - if (do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then + if (do_gepol) then c We are sending all arguments in A.U. rd = rsolv/cau2ang rmim = 0.5/cau2ang @@ -772,8 +772,9 @@ c ----- save coordinates of surface points ----- c save segment surfaces c save segment to atom mapping c - if(do_cosmo_model.eq.DO_COSMO_KS.and.do_gepol) then -c Save gepol results, but keep the segments sorted by atom for grad_hdn_cos + if(do_gepol) then +c Save gepol results, but keep the segments sorted by atom +c so grad_hdn_cos can work properly. ief = 0 do iat=1,nat do iseg=1,nseg From a19c99adab284864b1b0adf695de0831af044f34 Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 20 Mar 2025 15:33:31 -0300 Subject: [PATCH 10/53] Cleanup and improved cosmo output. --- .../lr_tddft_grad/tddft_grad_compute_g.F | 2 +- src/nwdft/scf_dft/dft_scf.F | 9 +- src/nwdft/scf_dft_cg/dft_roks_fock.F | 3 +- src/nwdft/scf_dft_cg/dft_uks_energy.F | 3 +- src/nwdft/so_dft/dft_scf_so.F | 2 +- src/solvation/cosmo_charges.F | 225 +----------------- src/solvation/cosmo_initialize.F | 10 +- src/solvation/hnd_coschg.F | 19 +- 8 files changed, 40 insertions(+), 233 deletions(-) diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F index a3855987eb..6d790406ac 100644 --- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F +++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F @@ -754,7 +754,7 @@ c if (oroot) write(luout,*) "calling cosmo_charges_from_dmat" call cosmo_charges_from_dmat(rtdb, & ihdl_bfao, & ihdl_geom, - & ecosmo, + & ecosmo, 0d0, 0d0, & odbug, ! debug & 1, ! up and down are combined & g_p_ao, ! input density diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index afe59e256a..8bfbbb1cee 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -259,6 +259,7 @@ c == initialize DIIS call counter == c gcds = 0.d0 egas = 0d0 + esol = 0d0 do_cosmo_vem = 0 istep_cosmo_vem = 0 do_cosmo_smd = .false. @@ -1198,8 +1199,8 @@ c cosmo_file = 'cosmo.xyz' if (ipol.eq.2) ! separate components & call ga_dadd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1)) - call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, - & ecosmo, odbug, ipol, g_dens, cosmo_file) + call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, ecosmo, + & egas, etnew+enuc, odbug, ipol, g_dens, cosmo_file) if (ipol.eq.2) ! reinstate total & call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1)) end if ! cosmo check @@ -2192,8 +2193,8 @@ c cosmo_file = 'cosmo.xyz' if(ipol.eq.2) ! separate components & call ga_dadd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1)) - call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, - & ecosmo, odbug, ipol, g_dens, cosmo_file) + call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, ecosmo, + & egas, esol, odbug, ipol, g_dens, cosmo_file) if (ipol.eq.2) ! reinstate total in g_dens(1) & call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1)) end if ! cosmo_esp diff --git a/src/nwdft/scf_dft_cg/dft_roks_fock.F b/src/nwdft/scf_dft_cg/dft_roks_fock.F index e42d473e91..31ebd0dc38 100644 --- a/src/nwdft/scf_dft_cg/dft_roks_fock.F +++ b/src/nwdft/scf_dft_cg/dft_roks_fock.F @@ -274,7 +274,8 @@ c call ga_zero(g_dens) call ga_copy(g_cdens,g_dens) if (nopen.gt.0) call ga_add(1.d0,g_cdens,one,g_odens,g_dens) - call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug, + call cosmo_charges_from_dmat(rtdb, basis, geom, + & ecosmo, 0d0, 0d0, odebug, & 1, ! 1 = closed shell & g_dens, ! input density & cosmo_file) ! cosmo charges file name diff --git a/src/nwdft/scf_dft_cg/dft_uks_energy.F b/src/nwdft/scf_dft_cg/dft_uks_energy.F index 0bae033aa9..56198e71a3 100644 --- a/src/nwdft/scf_dft_cg/dft_uks_energy.F +++ b/src/nwdft/scf_dft_cg/dft_uks_energy.F @@ -348,7 +348,8 @@ c end do call ga_copy(g_a_dens,g_dens(1)) ! alpha = 1 call ga_copy(g_b_dens,g_dens(2)) ! beta = 2 - call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug, + call cosmo_charges_from_dmat(rtdb, basis, geom, + & ecosmo, 0d0, energy, odebug, & 2, ! 2 = open shell & g_dens, ! input density & cosmo_file) ! cosmo charges file name diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F index bd38bf1446..474d41ce95 100644 --- a/src/nwdft/so_dft/dft_scf_so.F +++ b/src/nwdft/so_dft/dft_scf_so.F @@ -1268,7 +1268,7 @@ c Calculate cosmo charges if (cosmo_on.and.cosmo_phase.eq.2) then cosmo_file = "cosmo.xyz" call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, - & ecosmo, odbug, ipol, g_dens, cosmo_file) + & ecosmo, egas, etnew+enuc, odbug, ipol, g_dens, cosmo_file) call cosmo_fock(ao_bas_han, g_fock) call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1)) Ecore = ga_ddot(g_dens(1), g_fock) diff --git a/src/solvation/cosmo_charges.F b/src/solvation/cosmo_charges.F index 7f4f6d6f53..ff595dfc7d 100644 --- a/src/solvation/cosmo_charges.F +++ b/src/solvation/cosmo_charges.F @@ -5,225 +5,11 @@ C> C> \file cosmo_charges.F C> The COSMO surface generator C> -C> \brief Compute the COSMO charges -C> - subroutine cosmo_charges(rtdb,basis,geom,ecos,some, - & itype_wfn,vectors,nclosed,nopen,nbf,nmo) -c - implicit none -c -#include "errquit.fh" -#include "global.fh" -#include "geom.fh" -#include "rtdb.fh" -#include "util.fh" -#include "mafdecls.fh" -#include "nwc_const.fh" -#include "stdio.fh" -#include "prop.fh" -#include "cosmoP.fh" -#include "cosmo_params.fh" -#include "util_params.fh" -c - integer rtdb !< [Input] The RTDB handle - integer basis !< [Input] The basis set handle - integer geom !< [Input] The geometry handle - integer nbf !< [Input] The number of basis functions - integer nmo !< [Input] The number of molecular orbitals - integer itype_wfn !< [Input] The wavefunction type - !< - 1: RHF type wavefunction - !< - 2: UHF type wavefunction - integer vectors(2) !< [Input] The GA handles for the SCF vectors - integer nclosed(2) !< [Input] The number of closed shell orbitals - !< (only used with RHF) - integer nopen(2) !< [Input] The number of open shell orbitals -c - double precision ecos !< [Output] The intra COSMO charges - !< interaction energy - logical some !< [Input] Do you want "some" additional output? - logical dbug, out, status - character*8 scfruntyp -c - character*255 cosmo_file -c -c - integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz - integer l_msrf, k_msrf - integer l_efciat, k_efciat - integer l_rad, k_rad, nrad - integer l_occ, k_occ - integer l_efczz, k_efczz - integer nefc, ief, i, nat - integer g_dens(3) ! 1: up, 2: down, 3: total - integer ndens,nvirt(2) - logical stat -c -c - integer ga_create_atom_blocked - external ga_create_atom_blocked -c - dbug=.false..and.ga_nodeid().eq.0 - out =.false..and.ga_nodeid().eq.0 - out =out.or.dbug - some=some.or.out.and.ga_nodeid().eq.0 -c - if(some) then - write(luout,9999) - endif -c - if(out) then - write(luout,*) 'in cosmo_charges ... geom = ',geom - endif -c -c ----- retrieve the number of atoms from -geom- ----- -c - if (.not.geom_ncent(geom,nat)) - & call errquit("cosmo_charges: geom_ncent failed",0,UERR) -c -c ----- read -efc- coordinates from -rtdb- ----- -c - if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc)) - & call errquit('cosmo_charges: rtdb get failed for nefc ',911, - & RTDB_ERR) -c -c ----- allocate memory for efc's ----- -c - if(.not.ma_push_get(mt_dbl,nefc*3,'cosmo efcc',l_efcc,k_efcc)) - & call errquit('cosmo_charges malloc k_efcc failed',911,MA_ERR) - if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcs',l_efcs,k_efcs)) - & call errquit('cosmo_charges malloc k_efcs failed',911,MA_ERR) - if(.not.ma_push_get(mt_dbl,nefc,'molsurf',l_msrf,k_msrf)) - & call errquit('cosmo_charges malloc k_msrf failed',911,MA_ERR) - if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcz',l_efcz,k_efcz)) - & call errquit('cosmo_charges malloc k_efcz failed',911,MA_ERR) - if(.not.ma_push_get(mt_dbl,nefc,'cosmo efczz',l_efczz,k_efczz)) - & call errquit('cosmo_charges malloc k_efczz failed',911,MA_ERR) - if(.not.ma_push_get(mt_int,nefc,'cosmo efciat',l_efciat,k_efciat)) - & call errquit('cosmo_charges malloc k_efciat failed',911,MA_ERR) - if(.not.ma_push_get(mt_dbl,nat,'cosmo rad',l_rad,k_rad)) - & call errquit('cosmo_charges malloc k_rad failed',nat,MA_ERR) -c - if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc))) - & call errquit('cosmo_charges: rtdb get failed for efcc ',912, - & RTDB_ERR) - if(.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl, nefc,dbl_mb(k_efcz))) - & call errquit('cosmo_charges: rtdb get failed for efcz ',913, - & RTDB_ERR) - if(.not.rtdb_get(rtdb,'cosmo:efcs',mt_dbl, nefc,dbl_mb(k_efcs))) - & call errquit('cosmo_charges: rtdb get failed for efcs ',914, - & RTDB_ERR) - if(.not.rtdb_get(rtdb,'cosmo:efczz',mt_dbl,nefc,dbl_mb(k_efczz))) - & call errquit('cosmo_charges: rtdb get failed for efczz',914, - & RTDB_ERR) - if(.not.rtdb_get(rtdb,'cosmo:efciat', - & mt_int,nefc,int_mb(k_efciat))) - & call errquit('cosmo_charges: rtdb get failed for efciat',914, - & RTDB_ERR) - call cosmo_def_radii(rtdb,geom,nat,dbl_mb(k_rad),.false.) - status = rtdb_get(rtdb,'cosmo:radius',mt_dbl, nat,dbl_mb(k_rad)) - do i = 0, nat-1 - dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/cau2ang - enddo -c - if(out) then - write(luout,*) 'in cosmo_charges, nefc = ',nefc - do ief=1,nefc - write(luout,*) dbl_mb(k_efcc+(ief-1)*3), - & dbl_mb(k_efcc+(ief-1)*3+1),dbl_mb(k_efcc+(ief-1)*3+2) - enddo - endif -c -c ----- calculate the density matrices from molecular orbitals ----- -cc -cc ----- get density matrix ----- -cc -c scfruntyp='RHF' -c nocc=nclosed(1)+nopen(1) -c if (itype_wfn.eq.2) then -c scfruntyp='UHF' -c nocc=max(nocc,nclosed(2)+nopen(2)) -c endif -c if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ)) -c & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR) -c do i=1,nocc*2 -c dbl_mb(k_occ+i-1)=1.0d0 -c enddo -c -c changes to make cosmo work for open shell DFT (MV) -c - if(.not.ma_push_get(mt_dbl,nbf*2,'cosmo occ',l_occ,k_occ)) - & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR) - call dfill(2*nbf, 0.0d0, dbl_mb(k_occ), 1) -c -c Only need to set occupation numbers for UHF -c occupation numbers for RHF are done inside hnd_prop_dens_make -c - if (itype_wfn.eq.2) then - scfruntyp='UHF' - do i = 1, nopen(1) - dbl_mb(i-1+k_occ) = 1.0d0 - enddo - do i = nbf+1, nbf+nopen(2) - dbl_mb(i-1+k_occ) = 1.0d0 - enddo - else if (itype_wfn.eq.1) then - scfruntyp='RHF' - do i = 1, nclosed(1) - dbl_mb(i-1+k_occ) = 2.0d0 - enddo - do i = nclosed(1)+1, nclosed(1)+nopen(1) - dbl_mb(i-1+k_occ) = 1.0d0 - enddo - else - call errquit("unknown function type",0,0) - endif -c -c end of changes (MV) -c - call hnd_prop_dens_make(rtdb,geom,basis,nbf,nmo,nclosed,nopen, - & nvirt,scfruntyp,vectors,dbl_mb(k_occ), - & g_dens,ndens) -c - if(out) then - write(luout,*) 'in -cosmo_charges, wfntyp = ',itype_wfn - write(luout,*) 'in -cosmo_charges, scftyp = ',scfruntyp - if(dbug) then - write(luout,*) 'in -cosmo_charges, -da- ...' - call ga_print(g_dens(1)) - if(scfruntyp.eq.'UHF ') then - write(luout,*) 'in -cosmo_charges, -db- ...' - call ga_print(g_dens(2)) - endif - endif ! dbug - endif !out -c -c ----- get -cosmo- charges ----- -c - call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, - & dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_msrf), - & dbl_mb(k_efcz),dbl_mb(k_efczz), - & int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file) -c -c ----- release memory block ----- -c - do i = 1, ndens - if (.not.ga_destroy(g_dens(i))) call - & errquit('cosmo_charges: ga_destroy failed g_dens',0,GA_ERR) - enddo - if(.not.ma_chop_stack(l_efcc)) - & call errquit('cosmo_charges, ma_chop_stack of l_efcc failed',911, - & ma_err) -c - return - 9999 format(/,10X,15(1H-), - 1 /,10X,'-cosmo- charges', - 2 /,10X,15(1H-)) - end -c C> \brief Compute the COSMO charges from an input density matrix c - subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some, - & ipol,g_dens_in,cosmo_file) + subroutine cosmo_charges_from_dmat(rtdb,basis,geom, + & ecos,egas,esol, + & some,ipol,g_dens_in,cosmo_file) c implicit none c @@ -241,6 +27,8 @@ c integer basis !< [Input] The basis set handle integer geom !< [Input] The geometry handle double precision ecos !< [Output] The intra COSMO charges, interaction energy + double precision egas !< [Input] The total gas energy + double precision esol !< [Input] The total solvated energy logical some !< [Input] Do you want "some" additional output? integer ipol !< [Input] 1: RHF type wavefunction, 2: UHF type wavefunction integer g_dens_in(ipol) !< [Input] 1: up, 2: down (input density matrix to get the charges) @@ -374,7 +162,8 @@ c call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_msrf), & dbl_mb(k_efcz),dbl_mb(k_efczz), - & int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file) + & int_mb(k_efciat),dbl_mb(k_rad), + & ecos,egas,esol,cosmo_file) c c ----- release memory block ----- c diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 323ad510dc..5b552f9363 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -612,10 +612,12 @@ c if(osome.and.me.eq.0) then write(luout,9993) lineq if ((iangleb.lt.1).and.(fibonacci.lt.1)) then - write(luout,9991) minbem - if (do_cosmo_model.eq.DO_COSMO_KS) then - write(luout,9992) maxbem - endif + if (.not.do_gepol) then + write(luout,9991) minbem + if (do_cosmo_model.eq.DO_COSMO_KS) then + write(luout,9992) maxbem + endif + end if if(ificos.eq.0) then write(luout,9990) else diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index c37bceb3a5..5bc4d7cdab 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -448,7 +448,7 @@ C> 10.1111/1468-0262.00296. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, - & ecos,cosmo_file_in) + & ecos,egas,esol,cosmo_file_in) implicit none #include "errquit.fh" #include "global.fh" @@ -489,8 +489,10 @@ c double precision ratm(nat) !< [Input] the atom radii double precision ecos !< [Output] the energy contribution due to !< the COSMO charges + double precision egas !< [Input] the total gas energy + double precision esol !< [Input] the total solvated energy logical status - logical do_cosmo_file + logical do_cosmo_file, do_gepol c logical dbug,more,out,direct,noall,all,elec,nucl,iefc_done character*16 at_tag @@ -1224,6 +1226,8 @@ c ----- printing cosmo file for COSMO-RS/SAC codes ----- c if (.not. rtdb_get(rtdb,'cosmo:do_cosmo_file',mt_log,1, $ do_cosmo_file)) do_cosmo_file=.false. + if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, + $ do_gepol)) do_gepol=.false. if (do_cosmo_file) then cosmo_file_in = "cosmo" call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file) @@ -1243,6 +1247,11 @@ c else write(fn,*) " epsilon= ", dielec endif + if(do_gepol) then + write(fn,*) " cavity= gepol SES" + else + write(fn,*) " cavity= vdW" + endif write(fn,*) " rsolv= ", rsolv c write(fn,"(a)") "$cosmo_data" @@ -1262,7 +1271,11 @@ c + at_tag, + ratm(i)*cau2ang enddo ! i -c +c + write(fn,"(a)") "$energy" + if(dabs(egas).gt.0d0) write(fn,*) " total_gas= ", egas + if(dabs(esol).gt.0d0) write(fn,*) " total_solvated= ", esol +c write(fn,"(a)") "$segment_information" write(fn,"(a)") "# n atom x y z charge area charge/area" write(fn,"(a)") "# coordinates [a.u.], area [A2]" From 1e5dde7dcafbd4083d07636cb745b8605391cf3f Mon Sep 17 00:00:00 2001 From: rpseng Date: Fri, 21 Mar 2025 07:24:28 -0300 Subject: [PATCH 11/53] More on cosmo output. --- src/ddscf/rohf_fock.F | 3 ++- src/ddscf/uhf.F | 3 ++- src/solvation/cosmo_smd_output.F | 4 ++-- src/solvation/hnd_coschg.F | 9 +++++---- src/solvation/hnd_cosmo_lib.F | 5 ++++- 5 files changed, 15 insertions(+), 9 deletions(-) diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F index 5fc04e05b7..53ba3d38cb 100644 --- a/src/ddscf/rohf_fock.F +++ b/src/ddscf/rohf_fock.F @@ -173,7 +173,8 @@ c call ga_zero(g_dens) call ga_copy(g_cdens,g_dens) if (nopen.gt.0) call ga_add(1.d0,g_cdens,one,g_odens,g_dens) - call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug, + call cosmo_charges_from_dmat(rtdb, basis, geom, + & ecosmo, 0d0, 0d0, odebug, & 1, ! 1 = closed shell & g_dens, ! input density & cosmo_file) ! cosmo charges file name diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F index c9700372c8..eb6c64c78a 100644 --- a/src/ddscf/uhf.F +++ b/src/ddscf/uhf.F @@ -1152,7 +1152,8 @@ c check if we are doing dft (e.g. cphf case) end do call ga_copy(g_a_dens,g_dens(1)) ! alpha = 1 call ga_copy(g_b_dens,g_dens(2)) ! beta = 2 - call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug, + call cosmo_charges_from_dmat(rtdb, basis, geom, + & ecosmo, 0d0, energy, odebug, & 2, ! 2 = open shell & g_dens, ! input density & cosmo_file) ! cosmo charges file name diff --git a/src/solvation/cosmo_smd_output.F b/src/solvation/cosmo_smd_output.F index 05c7d98a4b..d8de8429e8 100644 --- a/src/solvation/cosmo_smd_output.F +++ b/src/solvation/cosmo_smd_output.F @@ -18,7 +18,7 @@ c Standard cosmo output c if (.not.do_cosmo_smd) then write(luout,911) - if (dabs(egas).gt.0d0) then + if (dabs(egas).gt.0.d0) then write(luout,912) egas write(luout,913) esol write(luout,914) (egas-esol),(egas-esol)*cau2kcal @@ -30,7 +30,7 @@ c else ! cosmo-smd output c write(luout,819) - if (dabs(egas).gt.0d0) then + if (dabs(egas).gt.0.d0) then write(luout,820) egas write(luout,821) (gstote-gspol) write(luout,822) (gstote-gspol-egas), diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 5bc4d7cdab..e2fd932fa7 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1226,9 +1226,9 @@ c ----- printing cosmo file for COSMO-RS/SAC codes ----- c if (.not. rtdb_get(rtdb,'cosmo:do_cosmo_file',mt_log,1, $ do_cosmo_file)) do_cosmo_file=.false. - if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, - $ do_gepol)) do_gepol=.false. if (do_cosmo_file) then + if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, + $ do_gepol)) do_gepol=.false. cosmo_file_in = "cosmo" call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file) call util_file_name_resolve(cosmo_file,.false.) @@ -1242,13 +1242,14 @@ c + cosmo_file end if write(fn,"(a)") "$cosmo" - if(screen.eq.1d0) then + write(fn,*) " screen= ", screen + if(screen.eq.one) then write(fn,*) " epsilon= infinity" else write(fn,*) " epsilon= ", dielec endif if(do_gepol) then - write(fn,*) " cavity= gepol SES" + write(fn,*) " cavity= SES" else write(fn,*) " cavity= vdW" endif diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 28745e211c..f5368a79a4 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -487,11 +487,14 @@ c pi = acos(-1.0d0) c if(ga_nodeid().eq.0) then - if(do_cosmo_model.eq.DO_COSMO_KS) then + if(do_gepol) then write(luout,8888) else c YK model is currently using a vdW surface and not SAS c as described in the original paper. +c The KS model currently has a defect: it produces an +c incomplete vdW surface, leaving solvent-excluded areas +c open, with the surface closure step missing. write(luout,9999) endif endif From 4f3c4cbe39897fa728fcf8419f24260bb44a14d7 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 22 Mar 2025 10:57:03 -0300 Subject: [PATCH 12/53] Polishing cosmo input/output. --- src/solvation/cosmo_initialize.F | 12 +++++------ src/solvation/cosmo_input.F | 36 +++++++++++++++++++------------- src/solvation/hnd_coschg.F | 11 ++++++---- src/solvation/hnd_cosmo_lib.F | 30 +++++++++++++------------- 4 files changed, 50 insertions(+), 39 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 5b552f9363..f424ea6c1a 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -44,7 +44,7 @@ c character*16 ctag(203) double precision crad(203) c - logical odbug, osome, do_gepol + logical odbug, osome, do_ses integer me c c @@ -254,9 +254,9 @@ c do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) D dielec =78.4d0 ! default water dielectric - do_gepol = .false. - if(.not.rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol)) - D do_gepol = .false. + do_ses = .false. + if(.not.rtdb_get(rtdb,'cosmo:do_ses',mt_log,1,do_ses)) + D do_ses = .false. cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -509,7 +509,7 @@ c write(Luout,9999) if (do_cosmo_model.eq.DO_COSMO_KS) then write(Luout,9970) - if (do_gepol) write (Luout,8870) + if (do_ses) write (Luout,8870) else if (do_cosmo_model.eq.DO_COSMO_YK) then write(Luout,9971) endif @@ -612,7 +612,7 @@ c if(osome.and.me.eq.0) then write(luout,9993) lineq if ((iangleb.lt.1).and.(fibonacci.lt.1)) then - if (.not.do_gepol) then + if (.not.do_ses) then write(luout,9991) minbem if (do_cosmo_model.eq.DO_COSMO_KS) then write(luout,9992) maxbem diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 40288439a7..74fc90f22c 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -79,7 +79,7 @@ c double precision dielec,dielecinf,rsolv,rad,zeta,gammas,swtol character*255 field logical do_cosmo - logical do_gepol + logical do_ses integer cosmo_ndiv logical do_cosmo_file logical do_gasphase @@ -138,7 +138,7 @@ c solvname_long = 'water' cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations - cosmo_ndiv = 2 ! used with the gepol cavity + cosmo_ndiv = 2 ! used with the SES cavity minbem =2 maxbem =4 ! used with the Klamt-Schuurmann model ificos =0 @@ -322,14 +322,14 @@ c $ do_cosmo_model)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_cosmo_yk: switch to York-Karplus model +c --- do_cosmo_yk: switch to York-Karplus model; also forces do_ses=false c else if(inp_compare(.false.,'do_cosmo_yk',field)) then do_cosmo_model=DO_COSMO_YK - do_gepol=.false. + do_ses=.false. if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) - $ .and.rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol))) + $ .and.rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses))) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_file flag @@ -338,8 +338,16 @@ c do_cosmo_file=.true. if (.not. $ rtdb_put(rtdb,'cosmo:do_cosmo_file',mt_log,1,do_cosmo_file)) - $ call errquit('cosmo_input: cannot put do_cosmo_file in rtdb', - $ 0,rtdb_err) + $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) +c +c --- info: Information line to be printed in the cosmo file as a comment. +c Maximum lenth is 255 characters. +c + else if(inp_compare(.false.,'info',field)) then + if (.not.inp_a(token)) + $ call errquit('cosmo_input: info',911, INPUT_ERR) + if (.not.(rtdb_put(rtdb,'cosmo:info',mt_byte,255,token))) + $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) c c --- rsolv: Used in Klamt-Schuurmann, but not in York-Karplus c --- approach @@ -350,20 +358,20 @@ c if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_gepol flag: use GEPOL93 code for SES cavity calculation. +c --- do_ses flag: Solvent-Excluded-Surface (SES) cavity calculation. c --- This option also forces using the KS method. c - else if(inp_compare(.false.,'do_gepol',field)) then - do_gepol=.true. + else if(inp_compare(.false.,'do_ses',field)) then + do_ses=.true. do_cosmo_model=DO_COSMO_KS - if (.not.(rtdb_put(rtdb,'cosmo:do_gepol',mt_log,1,do_gepol) + if (.not.(rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses) $ .and.rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model))) $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) c -c --- ndiv: specifies the division level for the triangles on the -c --- surface when do_gepol is activated. +c --- ndiv: specifies the division level for the triangles on +c --- sphere surface when do_ses is activated. c Valid values are: c - coarse: 60 triangles per sphere c - fine : 240 (default) @@ -386,7 +394,7 @@ c $ INPUT_ERR) endif if (.not. rtdb_put(rtdb,'cosmo:ndiv',mt_int,1,cosmo_ndiv)) - $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) + $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) c c --- parameter file c diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index e2fd932fa7..5f72496d1a 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -492,10 +492,11 @@ c double precision egas !< [Input] the total gas energy double precision esol !< [Input] the total solvated energy logical status - logical do_cosmo_file, do_gepol + logical do_cosmo_file, do_ses c logical dbug,more,out,direct,noall,all,elec,nucl,iefc_done character*16 at_tag + character*255 cosmo_info integer istrlen character*255 cosmo_file_in character*(nw_max_path_len) cosmo_file @@ -1227,8 +1228,8 @@ c if (.not. rtdb_get(rtdb,'cosmo:do_cosmo_file',mt_log,1, $ do_cosmo_file)) do_cosmo_file=.false. if (do_cosmo_file) then - if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, - $ do_gepol)) do_gepol=.false. + if (.not. rtdb_get(rtdb,'cosmo:do_ses',mt_log,1, + $ do_ses)) do_ses=.false. cosmo_file_in = "cosmo" call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file) call util_file_name_resolve(cosmo_file,.false.) @@ -1241,6 +1242,8 @@ c write(*,*) "printing cosmo file for COSMO-RS/SAC", + cosmo_file end if + if (rtdb_get(rtdb,'cosmo:info',mt_byte,255,cosmo_info)) + + write(fn,"(a)") '# ' // cosmo_info write(fn,"(a)") "$cosmo" write(fn,*) " screen= ", screen if(screen.eq.one) then @@ -1248,7 +1251,7 @@ c else write(fn,*) " epsilon= ", dielec endif - if(do_gepol) then + if(do_ses) then write(fn,*) " cavity= SES" else write(fn,*) " cavity= vdW" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index f5368a79a4..266896e71c 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -190,7 +190,7 @@ c double precision wleb(mxfac) double precision energy c - logical do_gepol + logical do_ses logical oprint_out logical oprint_more logical oprint_debug @@ -206,8 +206,8 @@ c oprint_more = util_print("cosmo_cossrf_more",print_never).and. D (ga_nodeid().eq.0) c - if (.not. rtdb_get(rtdb,'cosmo:do_gepol',mt_log,1, - $ do_gepol)) do_gepol=.false. + if (.not. rtdb_get(rtdb,'cosmo:do_ses',mt_log,1, + $ do_ses)) do_ses=.false. c c ----- approximate sphere with segments and points ----- c @@ -271,7 +271,7 @@ c if(radius(iat).eq.0.0d0) then ratm(iat)=0.0d0 else - if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_gepol) then + if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_ses) then ratm(iat)=(radius(iat)+rsolv)/cau2ang else ratm(iat)=radius(iat)/cau2ang @@ -285,7 +285,7 @@ c call hnd_cossas(nat,xyzatm,ratm,mxatm, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxfac,geom,do_gepol,rtdb) + 3 numpps,xyzff,wleb,mxfac,geom,do_ses,rtdb) c return 9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6) @@ -378,7 +378,7 @@ C> subroutine hnd_cossas(nat,xyzatm,ratm,mxatom, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxface,geom,do_gepol, + 3 numpps,xyzff,wleb,mxface,geom,do_ses, 4 rtdb) implicit none #include "cosmo_params.fh" @@ -434,8 +434,8 @@ c integer l_efclb, k_efclb, k_efciat, l_efciat integer l_efczz, k_efczz integer l_msrf,k_msrf -c GEPOL variables - logical do_gepol +c SES variables + logical do_ses real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv double precision segarea(mxface) @@ -487,7 +487,7 @@ c pi = acos(-1.0d0) c if(ga_nodeid().eq.0) then - if(do_gepol) then + if(do_ses) then write(luout,8888) else c YK model is currently using a vdW surface and not SAS @@ -504,7 +504,7 @@ c if(ga_nodeid().eq.0) then write(luout,9998) do iat=1,nat - if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_gepol) then + if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_ses) then write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat), 1 xyzatm(3,iat), 2 (ratm(iat)*cau2ang-rsolv) @@ -690,7 +690,7 @@ c c enddo c - if(ga_nodeid().eq.0.and..not.do_gepol) then + if(ga_nodeid().eq.0.and..not.do_ses) then write(luout,9985) nseg,nfac write(luout,9992) do iat=1,nat @@ -701,7 +701,7 @@ c write(luout,9991) iat,nspa(iat),nppa(iat),npp enddo endif - if(oprint_debug.and..not.do_gepol) then + if(oprint_debug.and..not.do_ses) then write(luout,9987) do iat=1,nat do iseg=1,nseg @@ -722,9 +722,9 @@ c endif enddo c -c Use the GEPOL93 algorithm to obtain a precise SES surface. +c Construct a precise SES surface, using a modified GEPOL93. c - if (do_gepol) then + if (do_ses) then c We are sending all arguments in A.U. rd = rsolv/cau2ang rmim = 0.5/cau2ang @@ -775,7 +775,7 @@ c ----- save coordinates of surface points ----- c save segment surfaces c save segment to atom mapping c - if(do_gepol) then + if(do_ses) then c Save gepol results, but keep the segments sorted by atom c so grad_hdn_cos can work properly. ief = 0 From 52f35f9702c8c661b4f74d1080e13f3b59aaeb36 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 22 Mar 2025 11:20:52 -0300 Subject: [PATCH 13/53] Trim string. --- src/solvation/hnd_coschg.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 5f72496d1a..cfd5138fe8 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1243,7 +1243,7 @@ c + cosmo_file end if if (rtdb_get(rtdb,'cosmo:info',mt_byte,255,cosmo_info)) - + write(fn,"(a)") '# ' // cosmo_info + + write(fn,"(a)") '# ' // trim(cosmo_info) write(fn,"(a)") "$cosmo" write(fn,*) " screen= ", screen if(screen.eq.one) then From 22f91af6823d6aae52ad3d4b61062ae52f1d9738 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 22 Mar 2025 21:43:24 -0300 Subject: [PATCH 14/53] More surface issues. --- src/solvation/cosmo_initialize.F | 10 +++++----- src/solvation/hnd_cosmo_lib.F | 31 +++++++++++++++++++++++++++---- 2 files changed, 32 insertions(+), 9 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index f424ea6c1a..5902e8ce5a 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -617,12 +617,12 @@ c if (do_cosmo_model.eq.DO_COSMO_KS) then write(luout,9992) maxbem endif + if(ificos.eq.0) then + write(luout,9990) + else + write(luout,9989) + endif end if - if(ificos.eq.0) then - write(luout,9990) - else - write(luout,9989) - endif elseif (fibonacci.lt.1) then write(luout,9969) write(luout,9968) iangleb diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 266896e71c..1f3faef724 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -428,8 +428,8 @@ c integer numpps( mxface,mxatom) double precision xyzff( mxface,mxatom) double precision wleb( mxface) - double precision zero, one - data one /1.0d+00/ + double precision zero, one, two + data zero/0.0d00/,one/1.0d00/,two/2.0d00/ integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz integer l_efclb, k_efclb, k_efciat, l_efciat integer l_efczz, k_efczz @@ -443,7 +443,7 @@ c SES variables c double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii integer m,mfac,mseg - integer nefc,iat,jat,npp,i,iseg,ifac,ief,ipp + integer nefc,iat,jat,npp,i,iseg,jseg,ifac,ief,ipp integer l_dum1, l_dum2, l_attag, k_dum1, k_dum2, k_attag character(len=16) aname @@ -782,15 +782,38 @@ c so grad_hdn_cos can work properly. do iat=1,nat do iseg=1,nseg if(iat.ne.segatom(iseg)) cycle +c Checking for overlapping segments (ended up too close). +c For simplicity, here we are assuming half the radius of +c a circular segment with the equivalent area. + dij = one + dum = sqrt(segarea(iseg)/pi)/two + do jseg=iseg+1,nseg + dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) + if(dij.lt.dum) then + dij = zero +c Accumulate the area on the j segment, we could calculate +c adjusted coordinates in between the segments... + segarea(jseg) = segarea(jseg) + segarea(iseg) + exit + end if + end do + if(dij.eq.zero) cycle +c ief = ief+1 dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) dbl_mb(k_efcc+3*(ief-1)+1)=xyzseg(2,iseg) dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg) - dbl_mb(k_efcs+ief-1) = segarea(iseg) + dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area +c We currently do not support YK with SES surface, as the +c zetai and other variables need to be initialized. +c dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area int_mb(k_efciat+ief-1) = segatom(iseg) enddo enddo + nefc = ief + nseg = nefc else srfmol=0d0 volmol=0d0 From f03502354c3b8fe2e49bd66a7cf77f13d456b617 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 23 Mar 2025 11:27:01 -0300 Subject: [PATCH 15/53] Add mfactor parameter. --- src/solvation/cosmo_input.F | 27 ++++++++++++++++++++------- src/solvation/hnd_cosmo_lib.F | 21 +++++++++++++-------- 2 files changed, 33 insertions(+), 15 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 74fc90f22c..49ffcb35de 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -81,6 +81,7 @@ c logical do_cosmo logical do_ses integer cosmo_ndiv + double precision mfactor logical do_cosmo_file logical do_gasphase logical status @@ -138,7 +139,8 @@ c solvname_long = 'water' cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations - cosmo_ndiv = 2 ! used with the SES cavity + cosmo_ndiv = 2 ! used with the SES cavity + mfactor =0.50d+00 ! used with the SES cavity minbem =2 maxbem =4 ! used with the Klamt-Schuurmann model ificos =0 @@ -329,8 +331,8 @@ c do_ses=.false. if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) - $ .and.rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses))) - $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) + $ .and.rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses) + $ )) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_file flag c @@ -366,9 +368,8 @@ c do_cosmo_model=DO_COSMO_KS if (.not.(rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses) $ .and.rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, - $ do_cosmo_model))) - $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) - + $ do_cosmo_model) + $ )) call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) c c --- ndiv: specifies the division level for the triangles on c --- sphere surface when do_ses is activated. @@ -394,7 +395,19 @@ c $ INPUT_ERR) endif if (.not. rtdb_put(rtdb,'cosmo:ndiv',mt_int,1,cosmo_ndiv)) - $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) + $ call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR) +c +c --- mfactor: Merging factor for segments that are too close. +c After constructing the SES surface, a circular area is +c assumed around each segment, and its radius R is calculated. +c Any two segments closer than R * mfactor are merged into +c a single segment. The default value is 0.5. +c + else if(inp_compare(.false.,'mfactor',field)) then + if(.not. inp_f(mfactor)) + $ call errquit('cosmo_input: mfactor',911, INPUT_ERR) + if (.not. rtdb_put(rtdb,'cosmo:mfactor',mt_dbl,1,rsolv)) + $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- parameter file c diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 1f3faef724..29a335ed71 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -191,6 +191,7 @@ c double precision energy c logical do_ses + double precision mfactor logical oprint_out logical oprint_more logical oprint_debug @@ -208,6 +209,8 @@ c c if (.not. rtdb_get(rtdb,'cosmo:do_ses',mt_log,1, $ do_ses)) do_ses=.false. + if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, + $ mfactor)) mfactor=0.5d0 c c ----- approximate sphere with segments and points ----- c @@ -284,8 +287,8 @@ c call hnd_cossas(nat,xyzatm,ratm,mxatm, 1 nspa,nppa,xyzspa,ijkspa, - 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxfac,geom,do_ses,rtdb) + 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps, + 3 xyzff,wleb,mxfac,geom,do_ses,mfactor,rtdb) c return 9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6) @@ -377,8 +380,8 @@ C> 10.1021/jp992097l. C> subroutine hnd_cossas(nat,xyzatm,ratm,mxatom, 1 nspa,nppa,xyzspa,ijkspa, - 2 nseg,nfac,xyzseg,ijkseg,insseg, - 3 numpps,xyzff,wleb,mxface,geom,do_ses, + 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps, + 3 xyzff,wleb,mxface,geom,do_ses,mfactor, 4 rtdb) implicit none #include "cosmo_params.fh" @@ -436,6 +439,7 @@ c integer l_msrf,k_msrf c SES variables logical do_ses + double precision mfactor real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv double precision segarea(mxface) @@ -782,11 +786,12 @@ c so grad_hdn_cos can work properly. do iat=1,nat do iseg=1,nseg if(iat.ne.segatom(iseg)) cycle -c Checking for overlapping segments (ended up too close). -c For simplicity, here we are assuming half the radius of -c a circular segment with the equivalent area. +c Checking for overlapping segments to merge. +c A circular area is assumed around each segment, and its +c radius R is calculated. Any two segments closer than +c R * rfactor are merged into a single segment. dij = one - dum = sqrt(segarea(iseg)/pi)/two + dum = sqrt(segarea(iseg)/pi)*mfactor do jseg=iseg+1,nseg dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) From 6690d7a59fa25fbc03e0bec3e95739d569517844 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 23 Mar 2025 12:09:48 -0300 Subject: [PATCH 16/53] Improving mfactor. --- src/solvation/cosmo_input.F | 2 +- src/solvation/hnd_cosmo_lib.F | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 49ffcb35de..8a4582955c 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -406,7 +406,7 @@ c else if(inp_compare(.false.,'mfactor',field)) then if(.not. inp_f(mfactor)) $ call errquit('cosmo_input: mfactor',911, INPUT_ERR) - if (.not. rtdb_put(rtdb,'cosmo:mfactor',mt_dbl,1,rsolv)) + if (.not. rtdb_put(rtdb,'cosmo:mfactor',mt_dbl,1,mfactor)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- parameter file diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 29a335ed71..071d11450d 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -789,7 +789,7 @@ c so grad_hdn_cos can work properly. c Checking for overlapping segments to merge. c A circular area is assumed around each segment, and its c radius R is calculated. Any two segments closer than -c R * rfactor are merged into a single segment. +c R * mfactor are merged into a single segment. dij = one dum = sqrt(segarea(iseg)/pi)*mfactor do jseg=iseg+1,nseg From 35ef965ef39cf4107939be51348dcb183914f226 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 23 Mar 2025 14:38:24 -0300 Subject: [PATCH 17/53] Merge segments on the largest area. --- src/solvation/hnd_cosmo_lib.F | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 071d11450d..3a27ba7484 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -785,7 +785,7 @@ c so grad_hdn_cos can work properly. ief = 0 do iat=1,nat do iseg=1,nseg - if(iat.ne.segatom(iseg)) cycle + if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle c Checking for overlapping segments to merge. c A circular area is assumed around each segment, and its c radius R is calculated. Any two segments closer than @@ -793,17 +793,22 @@ c R * mfactor are merged into a single segment. dij = one dum = sqrt(segarea(iseg)/pi)*mfactor do jseg=iseg+1,nseg + if(segarea(jseg).le.zero) cycle dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) if(dij.lt.dum) then - dij = zero -c Accumulate the area on the j segment, we could calculate -c adjusted coordinates in between the segments... - segarea(jseg) = segarea(jseg) + segarea(iseg) +c Accumulate the area on the largest segment. + if(segarea(iseg).lt.segarea(jseg)) then + segarea(jseg) = segarea(jseg) + segarea(iseg) + segarea(iseg) = zero; + else + segarea(iseg) = segarea(iseg) + segarea(jseg); + segarea(jseg) = zero; + end if exit end if end do - if(dij.eq.zero) cycle + if(segarea(iseg).eq.zero) cycle c ief = ief+1 dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) From 7b307177fc498b5a6b29b24bb0feed48f3a70004 Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 3 Apr 2025 15:25:46 -0300 Subject: [PATCH 18/53] Print potential and dielectric energy. --- src/solvation/hnd_coschg.F | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index cfd5138fe8..5094b9e9b9 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -445,6 +445,12 @@ C> "Envelope theorems for arbitrary choice sets", C> Econometrica (2002) 70, 583-601, DOI: C> C> 10.1111/1468-0262.00296. +C> +C> [10] A. Klamt, V. Jonas, T. Burger, J. C. W. Lohrenz, +C> "Refinement and Parametrization of COSMO-RS", +C> J. Phys. Chem. A (1998) 102, 1089-5639, DOI: +C> +C> 10.1021/jp980017s. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, @@ -1279,9 +1285,14 @@ c write(fn,"(a)") "$energy" if(dabs(egas).gt.0d0) write(fn,*) " total_gas= ", egas if(dabs(esol).gt.0d0) write(fn,*) " total_solvated= ", esol +c +c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10]. +c This energy is expected to correlate well with the solvation energy. + write(fn,*) " dielectric= ", pt5*allefc c write(fn,"(a)") "$segment_information" - write(fn,"(a)") "# n atom x y z charge area charge/area" + write(fn,"(a)") + + "# n atom x y z charge area charge/area potential" write(fn,"(a)") "# coordinates [a.u.], area [A2]" do ief=1,nefc efcsi = efcs(ief)*(cau2ang**2) @@ -1290,7 +1301,8 @@ c write(fn,*) ief, efciat(ief), + efcc(1,ief), efcc(2,ief), efcc(3,ief), - + efcz(ief), efcsi, efcz(ief)/efcsi + + efcz(ief), efcsi, efcz(ief)/efcsi, + + dbl_mb(i10+ief-1) end do close(fn) end if From de2fd0dce9c010f404321b9476823efd8d21dc33 Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 3 Apr 2025 19:30:38 -0300 Subject: [PATCH 19/53] Charge correction output. --- src/solvation/hnd_coschg.F | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 5094b9e9b9..98dc06ea66 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1262,6 +1262,13 @@ c else write(fn,*) " cavity= vdW" endif + if (cosmo_sccor.eq.COSMO_SCCOR_NO) then + write(fn,*) " charge_correction= no" + else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then + write(fn,*) " charge_correction= lagrangian" + else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then + write(fn,*) " charge_correction= scale" + end if write(fn,*) " rsolv= ", rsolv c write(fn,"(a)") "$cosmo_data" From a1e270f4cac960f01d5df66eb9a67b5e5f71319c Mon Sep 17 00:00:00 2001 From: rpseng Date: Fri, 4 Apr 2025 12:37:30 -0300 Subject: [PATCH 20/53] Cavity type config and polished cosmo file. --- src/solvation/cosmoP.fh | 9 +++++ src/solvation/cosmo_initialize.F | 14 ++++---- src/solvation/cosmo_input.F | 57 ++++++++++++++++++++++---------- src/solvation/hnd_coschg.F | 38 ++++++++++++--------- src/solvation/hnd_cosmo_lib.F | 30 +++++++++-------- 5 files changed, 94 insertions(+), 54 deletions(-) diff --git a/src/solvation/cosmoP.fh b/src/solvation/cosmoP.fh index 4911b67d4e..b260e55989 100644 --- a/src/solvation/cosmoP.fh +++ b/src/solvation/cosmoP.fh @@ -44,3 +44,12 @@ c integer COSMO_LINEQ_ITERATIVE parameter (COSMO_LINEQ_DIRECT = 0) parameter (COSMO_LINEQ_ITERATIVE = 1) +c +c COSMO cavity type +c - COSMO_CAVITY_VDW : Use a van der Waals cavity +c - COSMO_CAVITY_SES : Use a solvent-excluded cavity +c + integer COSMO_CAVITY_VDW + integer COSMO_CAVITY_SES + parameter (COSMO_CAVITY_VDW = 0) + parameter (COSMO_CAVITY_SES = 1) \ No newline at end of file diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 5902e8ce5a..a89de21ec8 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -36,7 +36,7 @@ c logical status logical cosmo c - integer iat, nrad, cosmo_screen + integer iat, nrad, cosmo_screen, cosmo_cavity integer l_rad, k_rad, l_costag, k_costag, l_coszan, k_coszan integer l_coscoor, k_coscoor integer invnuc, nat, nefc, nmap @@ -44,7 +44,7 @@ c character*16 ctag(203) double precision crad(203) c - logical odbug, osome, do_ses + logical odbug, osome integer me c c @@ -254,9 +254,9 @@ c do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) D dielec =78.4d0 ! default water dielectric - do_ses = .false. - if(.not.rtdb_get(rtdb,'cosmo:do_ses',mt_log,1,do_ses)) - D do_ses = .false. + cosmo_cavity = COSMO_CAVITY_VDW + if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) + D cosmo_cavity = COSMO_CAVITY_VDW cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -509,7 +509,7 @@ c write(Luout,9999) if (do_cosmo_model.eq.DO_COSMO_KS) then write(Luout,9970) - if (do_ses) write (Luout,8870) + if (cosmo_cavity.eq.COSMO_CAVITY_SES) write (Luout,8870) else if (do_cosmo_model.eq.DO_COSMO_YK) then write(Luout,9971) endif @@ -612,7 +612,7 @@ c if(osome.and.me.eq.0) then write(luout,9993) lineq if ((iangleb.lt.1).and.(fibonacci.lt.1)) then - if (.not.do_ses) then + if (cosmo_cavity.ne.COSMO_CAVITY_SES) then write(luout,9991) minbem if (do_cosmo_model.eq.DO_COSMO_KS) then write(luout,9992) maxbem diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 8a4582955c..e55771efda 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -79,7 +79,7 @@ c double precision dielec,dielecinf,rsolv,rad,zeta,gammas,swtol character*255 field logical do_cosmo - logical do_ses + integer cosmo_cavity integer cosmo_ndiv double precision mfactor logical do_cosmo_file @@ -316,22 +316,24 @@ c else if(inp_compare(.false.,'off',field)) then do_cosmo=.false. c -c --- do_cosmo_ks: switch to Klamt-Schuurmann model +c --- do_cosmo_ks: switch to Klamt-Schuurmann model; also makes cavity=ses c else if(inp_compare(.false.,'do_cosmo_ks',field)) then do_cosmo_model=DO_COSMO_KS - if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, - $ do_cosmo_model)) - $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) + cosmo_cavity=COSMO_CAVITY_SES + if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, + $ do_cosmo_model) + $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_log,1,cosmo_cavity)) + $ ) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_cosmo_yk: switch to York-Karplus model; also forces do_ses=false +c --- do_cosmo_yk: switch to York-Karplus model; also makes cavity=vdw c else if(inp_compare(.false.,'do_cosmo_yk',field)) then do_cosmo_model=DO_COSMO_YK - do_ses=.false. + cosmo_cavity=COSMO_CAVITY_VDW if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) - $ .and.rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses) + $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_log,1,cosmo_cavity) $ )) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_file flag @@ -360,19 +362,38 @@ c if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- do_ses flag: Solvent-Excluded-Surface (SES) cavity calculation. -c --- This option also forces using the KS method. +c --- CAVITY: cavity construction method +c CAVITY VDW : van der Waals cavity +c CAVITY SES : solvent-excluded-cavity c - else if(inp_compare(.false.,'do_ses',field)) then - do_ses=.true. - do_cosmo_model=DO_COSMO_KS - if (.not.(rtdb_put(rtdb,'cosmo:do_ses',mt_log,1,do_ses) - $ .and.rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, - $ do_cosmo_model) - $ )) call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR) +c default for each model: +c - CAVITY SES : with the Klamt-Schuurmann model +c - CAVITY VDW : with the York-Karplus model +c +c For now, SES cavity cannot be used with the YK model +c + else if(inp_compare(.false.,'cavity',field)) then + if (.not.inp_a(token)) + $ call errquit('cosmo_input: cavity',911, INPUT_ERR) + if (inp_compare(.false.,'vdw',token)) then + cosmo_cavity = COSMO_CAVITY_VDW + else if (inp_compare(.false.,'ses',token)) then +c Only accept SES if the model is not YK + if(do_cosmo_model.ne.DO_COSMO_YK) + $ cosmo_cavity = COSMO_CAVITY_SES + else + write(luout,*)"invalid option for CAVITY, valid options are:" + write(luout,*)"- VDW for a van der Waals cavity" + write(luout,*)"- SES for a solvent-excluded-cavity" + call util_flush(luout) + call errquit("cosmo_input: invalid option for CAVITY",911, + $ INPUT_ERR) + endif + if (.not. rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) + $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- ndiv: specifies the division level for the triangles on -c --- sphere surface when do_ses is activated. +c --- sphere surface when a SES cavity is used. c Valid values are: c - coarse: 60 triangles per sphere c - fine : 240 (default) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 98dc06ea66..942367f2c9 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -498,7 +498,8 @@ c double precision egas !< [Input] the total gas energy double precision esol !< [Input] the total solvated energy logical status - logical do_cosmo_file, do_ses + logical do_cosmo_file + integer cosmo_cavity c logical dbug,more,out,direct,noall,all,elec,nucl,iefc_done character*16 at_tag @@ -1234,8 +1235,8 @@ c if (.not. rtdb_get(rtdb,'cosmo:do_cosmo_file',mt_log,1, $ do_cosmo_file)) do_cosmo_file=.false. if (do_cosmo_file) then - if (.not. rtdb_get(rtdb,'cosmo:do_ses',mt_log,1, - $ do_ses)) do_ses=.false. + if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1, + $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW cosmo_file_in = "cosmo" call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file) call util_file_name_resolve(cosmo_file,.false.) @@ -1251,17 +1252,23 @@ c if (rtdb_get(rtdb,'cosmo:info',mt_byte,255,cosmo_info)) + write(fn,"(a)") '# ' // trim(cosmo_info) write(fn,"(a)") "$cosmo" - write(fn,*) " screen= ", screen + write(fn,"(a,f6.3)") " screen= ", screen if(screen.eq.one) then write(fn,*) " epsilon= infinity" else - write(fn,*) " epsilon= ", dielec + write(fn,"(a,f6.3)") " epsilon= ", dielec endif - if(do_ses) then + if(cosmo_cavity.eq.COSMO_CAVITY_SES) then write(fn,*) " cavity= SES" else write(fn,*) " cavity= vdW" endif + if(do_cosmo_model.eq.DO_COSMO_YK) then + write(fn,*) " model= YK" + else + write(fn,*) " model= KS" + write(fn,"(a,f6.3)") " rsolv= ", rsolv + endif if (cosmo_sccor.eq.COSMO_SCCOR_NO) then write(fn,*) " charge_correction= no" else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then @@ -1269,19 +1276,18 @@ c else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then write(fn,*) " charge_correction= scale" end if - write(fn,*) " rsolv= ", rsolv c write(fn,"(a)") "$cosmo_data" - write(fn,*) " nps= ", nefc - write(fn,*) " area= ", srfmol/(cau2ang**2) - write(fn,*) " volume= ", volmol/(cau2ang**3) + write(fn,"(a,i6)") " nps= ", nefc + write(fn,"(a,f10.2)") " area= ", srfmol/(cau2ang**2) + write(fn,"(a,f10.2)") " volume= ", volmol/(cau2ang**3) c write(fn,"(a)") "$coord_rad" write(fn,"(a)") "#atom x y z [a.u.] element radius [A]" do i = 1,nat call util_set_ma_char_arrays(16, + byte_mb(k_costag+16*(i-1)),at_tag) - write(fn,*) i, + write(fn,"(i6,3f15.9,2x,a,f6.3)") i, + dbl_mb(k_xyzpt +3*(i-1)), + dbl_mb(k_xyzpt+1+3*(i-1)), + dbl_mb(k_xyzpt+2+3*(i-1)), @@ -1290,12 +1296,14 @@ c enddo ! i c write(fn,"(a)") "$energy" - if(dabs(egas).gt.0d0) write(fn,*) " total_gas= ", egas - if(dabs(esol).gt.0d0) write(fn,*) " total_solvated= ", esol + if(dabs(egas).gt.0d0) + + write(fn,"(a,f15.9)") " total_gas= ", egas + if(dabs(esol).gt.0d0) + + write(fn,"(a,f15.9)") " total_solvated= ", esol c c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10]. c This energy is expected to correlate well with the solvation energy. - write(fn,*) " dielectric= ", pt5*allefc + write(fn,"(a,f15.9)") " dielectric= ", pt5*allefc c write(fn,"(a)") "$segment_information" write(fn,"(a)") @@ -1306,7 +1314,7 @@ c if (do_cosmo_model.eq.DO_COSMO_YK) + efcsi = msrf(ief)*(cau2ang**2) - write(fn,*) ief, efciat(ief), + write(fn,"(2i6,7f15.9)") ief, efciat(ief), + efcc(1,ief), efcc(2,ief), efcc(3,ief), + efcz(ief), efcsi, efcz(ief)/efcsi, + dbl_mb(i10+ief-1) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 3a27ba7484..907c836326 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -190,7 +190,7 @@ c double precision wleb(mxfac) double precision energy c - logical do_ses + integer cosmo_cavity double precision mfactor logical oprint_out logical oprint_more @@ -207,8 +207,8 @@ c oprint_more = util_print("cosmo_cossrf_more",print_never).and. D (ga_nodeid().eq.0) c - if (.not. rtdb_get(rtdb,'cosmo:do_ses',mt_log,1, - $ do_ses)) do_ses=.false. + if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1, + $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, $ mfactor)) mfactor=0.5d0 c @@ -274,7 +274,8 @@ c if(radius(iat).eq.0.0d0) then ratm(iat)=0.0d0 else - if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_ses) then + if (do_cosmo_model.eq.DO_COSMO_KS.and. + + cosmo_cavity.ne.COSMO_CAVITY_SES) then ratm(iat)=(radius(iat)+rsolv)/cau2ang else ratm(iat)=radius(iat)/cau2ang @@ -288,7 +289,7 @@ c call hnd_cossas(nat,xyzatm,ratm,mxatm, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps, - 3 xyzff,wleb,mxfac,geom,do_ses,mfactor,rtdb) + 3 xyzff,wleb,mxfac,geom,cosmo_cavity,mfactor,rtdb) c return 9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6) @@ -381,8 +382,8 @@ C> subroutine hnd_cossas(nat,xyzatm,ratm,mxatom, 1 nspa,nppa,xyzspa,ijkspa, 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps, - 3 xyzff,wleb,mxface,geom,do_ses,mfactor, - 4 rtdb) + 3 xyzff,wleb,mxface,geom,cosmo_cavity, + 4 mfactor,rtdb) implicit none #include "cosmo_params.fh" #include "errquit.fh" @@ -438,7 +439,7 @@ c integer l_efczz, k_efczz integer l_msrf,k_msrf c SES variables - logical do_ses + integer cosmo_cavity double precision mfactor real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv @@ -491,7 +492,7 @@ c pi = acos(-1.0d0) c if(ga_nodeid().eq.0) then - if(do_ses) then + if(cosmo_cavity.eq.COSMO_CAVITY_SES) then write(luout,8888) else c YK model is currently using a vdW surface and not SAS @@ -508,7 +509,8 @@ c if(ga_nodeid().eq.0) then write(luout,9998) do iat=1,nat - if (do_cosmo_model.eq.DO_COSMO_KS.and..not.do_ses) then + if (do_cosmo_model.eq.DO_COSMO_KS.and. + + cosmo_cavity.ne.COSMO_CAVITY_SES) then write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat), 1 xyzatm(3,iat), 2 (ratm(iat)*cau2ang-rsolv) @@ -694,7 +696,7 @@ c c enddo c - if(ga_nodeid().eq.0.and..not.do_ses) then + if(ga_nodeid().eq.0.and.cosmo_cavity.ne.COSMO_CAVITY_SES) then write(luout,9985) nseg,nfac write(luout,9992) do iat=1,nat @@ -705,7 +707,7 @@ c write(luout,9991) iat,nspa(iat),nppa(iat),npp enddo endif - if(oprint_debug.and..not.do_ses) then + if(oprint_debug.and.cosmo_cavity.ne.COSMO_CAVITY_SES) then write(luout,9987) do iat=1,nat do iseg=1,nseg @@ -728,7 +730,7 @@ c c c Construct a precise SES surface, using a modified GEPOL93. c - if (do_ses) then + if (cosmo_cavity.eq.COSMO_CAVITY_SES) then c We are sending all arguments in A.U. rd = rsolv/cau2ang rmim = 0.5/cau2ang @@ -779,7 +781,7 @@ c ----- save coordinates of surface points ----- c save segment surfaces c save segment to atom mapping c - if(do_ses) then + if(cosmo_cavity.eq.COSMO_CAVITY_SES) then c Save gepol results, but keep the segments sorted by atom c so grad_hdn_cos can work properly. ief = 0 From b495a667e47c3281f7962106f317c19bc448abb8 Mon Sep 17 00:00:00 2001 From: rpseng Date: Fri, 4 Apr 2025 16:03:07 -0300 Subject: [PATCH 21/53] Potential correction. --- src/solvation/hnd_cosmo_lib.F | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 907c836326..2a635549fc 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -1852,6 +1852,12 @@ C> screening model", J. Phys. Chem. A (1999) 103, C> pp 11060-11079, DOI: C> C> 10.1021/jp992097l. +C> +C> [3] A. Klamt, V. Jonas, +C> "Treatment of the outlying charge in continuum solvation models", +C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: +C> +C> 10.1063/1.472829. C> subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efczz, & efciat,ratm,catm,zatm,pot,allefc,atmefc,elcefc,efcefc) @@ -1882,8 +1888,9 @@ c double precision ratm(nat) !< [Input] The atomic radii double precision catm(3,nat) !< [Input] The atomic coordinates double precision zatm(nat) !< [Input] The nuclear charges - double precision pot(nefc) !< [Input] The molecular potential - !< at the COSMO charge positions + double precision pot(nefc) !< [Input/Output] The molecular potential + !< at the COSMO charge positions. On output, + !< update to account for outlying charge corrections c double precision allefc !< [Output] The total solute charge !< density - COSMO charge interaction @@ -1908,6 +1915,12 @@ c double precision zero, one, two parameter (zero=0.0d0, one=1.0d0, two=2.0d0) double precision pi +c +c If outlying charge corrections have been applied, the potential +c should also be updated, pot = -A*q, see Eq. 12 of Ref. [3]. +c In case of no correction, the follwoing leaves the potential unchanged. + call hnd_cosaxd(nat,efcz,pot,nefc,efcc,efcs,efczz,efciat,ratm) + call dscal(nefc,-1d0,pot,1) c pi =acos(-1.0d0) allefc=zero From 6837d733f4258f6057edc36985f54c22c1c3c01a Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 6 Apr 2025 20:34:58 -0300 Subject: [PATCH 22/53] Fix outlying charge correction. --- src/solvation/cosmo_initialize.F | 2 ++ src/solvation/cosmo_input.F | 10 +++++++ src/solvation/cosmo_params.fh | 3 +- src/solvation/hnd_coschg.F | 47 ++++++++++++++++++++++++-------- src/solvation/hnd_cosmo_lib.F | 18 ++---------- 5 files changed, 53 insertions(+), 27 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index a89de21ec8..f14449020a 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -259,6 +259,7 @@ c D cosmo_cavity = COSMO_CAVITY_VDW cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations + cosmo_ptcor = .true. ! correct potentials in case of outlying charge corrections minbem =2 maxbem =4 ! used in Klamt-Schuurmann model but not in ! York-Karplus model @@ -299,6 +300,7 @@ c endif status = rtdb_get(rtdb,'cosmo:screen',mt_int,1,cosmo_screen) status = rtdb_get(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor) + status = rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor) status = rtdb_get(rtdb,'cosmo:minbem',mt_int,1,minbem) status = rtdb_get(rtdb,'cosmo:maxbem',mt_int,1,maxbem) status = rtdb_get(rtdb,'cosmo:ificos',mt_int,1,ificos) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index e55771efda..9e21bcb9af 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -72,6 +72,7 @@ c integer iat, nfield, nrad, irad integer iscren, ifscrn, minbem, maxbem, ificos, lineq integer cosmo_screen, cosmo_sccor + logical cosmo_ptcor integer iangleb integer fibonacci integer thomson @@ -566,6 +567,15 @@ c if (.not. rtdb_put(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c +c --- no_potcor flag: for debugging purposes, disable the potential +c correction associated with charge corrections +c + else if(inp_compare(.false.,'no_potcor',field)) then + cosmo_ptcor=.false. + if (.not. + $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) + $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) +c c --- minbem c else if(inp_compare(.false.,'minbem',field)) then diff --git a/src/solvation/cosmo_params.fh b/src/solvation/cosmo_params.fh index 6b0f803667..bbd9d6630d 100644 --- a/src/solvation/cosmo_params.fh +++ b/src/solvation/cosmo_params.fh @@ -5,9 +5,10 @@ c double precision adiag,dsurf,dvol,srfmol,volmol,ptspatm integer do_cosmo_model,lineq,minbem,maxbem,ificos,ifscrn, & cosmo_sccor,iangleb,fibonacci,thomson + logical cosmo_ptcor common/hnd_cospar/dielec,dielecinf,screen,rsolv,zeta,gammas,swtol common/hnd_cosmod/do_cosmo_model,lineq,minbem,maxbem, I ificos,ifscrn, - & cosmo_sccor,iangleb,fibonacci,thomson + & cosmo_ptcor,cosmo_sccor,iangleb,fibonacci,thomson common/hnd_cosdat/adiag,dsurf,dvol,srfmol,volmol,ptspatm diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 942367f2c9..b78b1dc9bf 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -451,6 +451,12 @@ C> "Refinement and Parametrization of COSMO-RS", C> J. Phys. Chem. A (1998) 102, 1089-5639, DOI: C> C> 10.1021/jp980017s. +C> +C> [11] A. Klamt, V. Jonas, +C> "Treatment of the outlying charge in continuum solvation models", +C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: +C> +C> 10.1063/1.472829. C> subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc, & efcc,efcs,msrf,efcz,efczz,efciat,ratm, @@ -566,7 +572,6 @@ c double precision solnrg ! solvation energy double precision dlambda ! lambda (surface charge correction) double precision elambda ! lambda dependent energy term - double precision ecos2 double precision pi double precision zero, pt5, one, two ! constants data zero /0.0d+00/ @@ -1054,6 +1059,23 @@ c enddo endif c +c ----- update potentials due to outlying charge correction +c + if (cosmo_sccor.ne.COSMO_SCCOR_NO.and.cosmo_ptcor) then +c If outlying charge corrections have been applied, the total +c potential should be updated, pot = -A*q, see Eq. 12 of Ref. [11]. +c +c The total potential is stored at i10, total point charges at i20. + call hnd_cosaxd(nat,dbl_mb(i20),dbl_mb(i10),nefc,efcc, + + efcs,efczz,efciat,ratm) +c The nuclear potential should not be changed by the outlying +c charges, so the elec potential should be adjusted. +c Elec potential (i12) = total (i10) - nuc (i11) + do ief=1,nefc + dbl_mb(ief+i12-1) = dbl_mb(ief+i10-1) - dbl_mb(ief+i11-1) + enddo + endif +c c ----- charge screening due to the dielectric medium ----- c c ----- set screening factor ----- @@ -1118,6 +1140,13 @@ c surface charge corrections are used the results should be c identical. If surface charge corrections are employed using c scaling factors or Lagrangian multipliers then additional c correction terms are needed to ensure the expressions agree. +c +c A consistent correction is to recalculate the total potential +c with the corrected charges (see Ref. [11] and cosmo_ptcor above). +c After that, adjust the elec potential accordingly, with a +c constant nuclear potential. This makes both formulations +c agree and also makes scale and Lagrangian corrections +c to produce similar results, elambda must be disregarded. c call hnd_cos_energy(nat,nefc,chgfac,efcc,efcs,efcz,efczz,efciat, & ratm,dbl_mb(k_xyzpt),dbl_mb(k_zanpt), @@ -1143,22 +1172,18 @@ c allefc = ddot(nefc,efcz,1,dbl_mb(i10),1) atmefc = ddot(nefc,efcz,1,dbl_mb(i11),1) elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1) - solnrg= pt5* allefc + elambda +c solnrg= pt5* allefc + elambda + solnrg= pt5* allefc c COSMO contribution Alternative 2 (Ref.[1] Eq.(11)) c ecos = pt5*(atmefc-elcefc)+elambda - if (do_cosmo_smd) then - ecos = pt5*(atmefc-elcefc) - else -c ecos = efcefc + atmefc - ecos = pt5*(atmefc-elcefc) + elambda - endif + ecos = pt5*(atmefc-elcefc) if (oprint_energies) then write(luout,*)'Alternative 2' write(luout,9991) atmefc write(luout,9990) elcefc - write(luout,9989) allefc write(luout,9988) solnrg + write(luout,9989) allefc write(luout,9994) ecos endif @@ -1303,12 +1328,12 @@ c c c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10]. c This energy is expected to correlate well with the solvation energy. - write(fn,"(a,f15.9)") " dielectric= ", pt5*allefc + write(fn,"(a,f15.9)") " dielectric= ", solnrg c write(fn,"(a)") "$segment_information" write(fn,"(a)") + "# n atom x y z charge area charge/area potential" - write(fn,"(a)") "# coordinates [a.u.], area [A2]" + write(fn,"(a)") "# coordinates and potential [a.u.], area [A2]" do ief=1,nefc efcsi = efcs(ief)*(cau2ang**2) if (do_cosmo_model.eq.DO_COSMO_YK) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 2a635549fc..d7cb4707c6 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -1852,12 +1852,6 @@ C> screening model", J. Phys. Chem. A (1999) 103, C> pp 11060-11079, DOI: C> C> 10.1021/jp992097l. -C> -C> [3] A. Klamt, V. Jonas, -C> "Treatment of the outlying charge in continuum solvation models", -C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI: -C> -C> 10.1063/1.472829. C> subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efczz, & efciat,ratm,catm,zatm,pot,allefc,atmefc,elcefc,efcefc) @@ -1894,13 +1888,13 @@ c c double precision allefc !< [Output] The total solute charge !< density - COSMO charge interaction - !< energy + !< energy (pot*q) double precision atmefc !< [Output] The nuclear - COSMO charge - !< interaction energy + !< interaction energy (Q*B*q) double precision elcefc !< [Output] The electron - COSMO charge !< interaction energy double precision efcefc !< [Output] The COSMO charge - COSMO - !< charge interaction energy + !< charge interaction energy (q'*A*q/2) c c integer ief, jef !< Counters over COSMO charges @@ -1915,12 +1909,6 @@ c double precision zero, one, two parameter (zero=0.0d0, one=1.0d0, two=2.0d0) double precision pi -c -c If outlying charge corrections have been applied, the potential -c should also be updated, pot = -A*q, see Eq. 12 of Ref. [3]. -c In case of no correction, the follwoing leaves the potential unchanged. - call hnd_cosaxd(nat,efcz,pot,nefc,efcc,efcs,efczz,efciat,ratm) - call dscal(nefc,-1d0,pot,1) c pi =acos(-1.0d0) allefc=zero From 8bc001d2fb2161082eff530f8e52367993b0e055 Mon Sep 17 00:00:00 2001 From: rpseng Date: Mon, 7 Apr 2025 04:45:20 -0300 Subject: [PATCH 23/53] Skip potential correction in auto test. --- QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw index d26213bbca..d0a5b3c440 100644 --- a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw +++ b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw @@ -25,6 +25,10 @@ end cosmo minbem 2 maxbem 3 + + # Skipping the potential correction due to outlying charges, + # to maintain backward compatibility and avoid breaking existing tests. + no_potcor end property From 3760340c7e2444b10f90fa2915c88f289e719da5 Mon Sep 17 00:00:00 2001 From: rpseng Date: Mon, 7 Apr 2025 05:30:29 -0300 Subject: [PATCH 24/53] Better formatting. --- src/solvation/hnd_coschg.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index b78b1dc9bf..6a7d67417b 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1173,7 +1173,7 @@ c atmefc = ddot(nefc,efcz,1,dbl_mb(i11),1) elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1) c solnrg= pt5* allefc + elambda - solnrg= pt5* allefc + solnrg = pt5*allefc c COSMO contribution Alternative 2 (Ref.[1] Eq.(11)) c ecos = pt5*(atmefc-elcefc)+elambda ecos = pt5*(atmefc-elcefc) @@ -1328,7 +1328,7 @@ c c c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10]. c This energy is expected to correlate well with the solvation energy. - write(fn,"(a,f15.9)") " dielectric= ", solnrg + write(fn,"(a,f15.9)") " diel= ", pt5*allefc c write(fn,"(a)") "$segment_information" write(fn,"(a)") From 1c8d04407b104fd40c43c3b620a293f86098650a Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 10 Apr 2025 06:49:49 -0300 Subject: [PATCH 25/53] Potential is no longer altered on lib. --- src/solvation/hnd_cosmo_lib.F | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index d7cb4707c6..d2f1a11417 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -1882,9 +1882,8 @@ c double precision ratm(nat) !< [Input] The atomic radii double precision catm(3,nat) !< [Input] The atomic coordinates double precision zatm(nat) !< [Input] The nuclear charges - double precision pot(nefc) !< [Input/Output] The molecular potential - !< at the COSMO charge positions. On output, - !< update to account for outlying charge corrections + double precision pot(nefc) !< [Input] The molecular potential + !< at the COSMO charge positions c double precision allefc !< [Output] The total solute charge !< density - COSMO charge interaction From 6d9ca570b620a0933c061b9baa5cf0c7ca9c8d77 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 12 Apr 2025 06:25:12 -0300 Subject: [PATCH 26/53] Type mismatch. --- src/solvation/cosmo_input.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 9e21bcb9af..b457a084c1 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -324,7 +324,7 @@ c cosmo_cavity=COSMO_CAVITY_SES if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) - $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_log,1,cosmo_cavity)) + $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) $ ) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_yk: switch to York-Karplus model; also makes cavity=vdw @@ -334,7 +334,7 @@ c cosmo_cavity=COSMO_CAVITY_VDW if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, $ do_cosmo_model) - $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_log,1,cosmo_cavity) + $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity) $ )) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c c --- do_cosmo_file flag From c7b28dd245abe17255b204c0527a22ae5b06a337 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 12 Apr 2025 11:18:10 -0300 Subject: [PATCH 27/53] SES surface with YK method. --- src/solvation/cosmo_input.F | 6 +----- src/solvation/hnd_cosmo_lib.F | 14 ++++++++------ 2 files changed, 9 insertions(+), 11 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index b457a084c1..9b3af836e6 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -370,8 +370,6 @@ c c default for each model: c - CAVITY SES : with the Klamt-Schuurmann model c - CAVITY VDW : with the York-Karplus model -c -c For now, SES cavity cannot be used with the YK model c else if(inp_compare(.false.,'cavity',field)) then if (.not.inp_a(token)) @@ -379,9 +377,7 @@ c if (inp_compare(.false.,'vdw',token)) then cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then -c Only accept SES if the model is not YK - if(do_cosmo_model.ne.DO_COSMO_YK) - $ cosmo_cavity = COSMO_CAVITY_SES + cosmo_cavity = COSMO_CAVITY_SES else write(luout,*)"invalid option for CAVITY, valid options are:" write(luout,*)"- VDW for a van der Waals cavity" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index d2f1a11417..217e479ff7 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -495,11 +495,11 @@ c if(cosmo_cavity.eq.COSMO_CAVITY_SES) then write(luout,8888) else -c YK model is currently using a vdW surface and not SAS +c YK model is currently using a vdW surface and not a SAS c as described in the original paper. -c The KS model currently has a defect: it produces an +c The KS model with a vdW cavity has a defect: it produces an c incomplete vdW surface, leaving solvent-excluded areas -c open, with the surface closure step missing. +c open, small values of rsolv are needed. write(luout,9999) endif endif @@ -818,9 +818,11 @@ c dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg) dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area -c We currently do not support YK with SES surface, as the -c zetai and other variables need to be initialized. -c dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area +c Also store the YK variables. + dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area + zetai=zeta/sqrt(segarea(iseg)) ! YK zeta + dbl_mb(k_efczz+ief-1) = zetai ! YK, store zeta +c Atom map. int_mb(k_efciat+ief-1) = segatom(iseg) enddo enddo From 4033044df10d42fce0611fcde8b3ea4cd8d362e8 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 12 Apr 2025 13:05:31 -0300 Subject: [PATCH 28/53] SES and YK not allowed, mfactor fix. --- src/solvation/cosmo_input.F | 6 ++++++ src/solvation/hnd_cosmo_lib.F | 5 +++-- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 9b3af836e6..216b1a8cc1 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -370,6 +370,8 @@ c c default for each model: c - CAVITY SES : with the Klamt-Schuurmann model c - CAVITY VDW : with the York-Karplus model +c +c For now, SES cavity cannot be used with the YK model c else if(inp_compare(.false.,'cavity',field)) then if (.not.inp_a(token)) @@ -378,6 +380,10 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES +c Only accept SES if the model is not YK + if(do_cosmo_model.eq.DO_COSMO_YK) call errquit( + $ "cosmo_input: SES cavity incompatible with YK method", + $ 911,INPUT_ERR) else write(luout,*)"invalid option for CAVITY, valid options are:" write(luout,*)"- VDW for a van der Waals cavity" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 217e479ff7..270f7c66d2 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -803,11 +803,11 @@ c Accumulate the area on the largest segment. if(segarea(iseg).lt.segarea(jseg)) then segarea(jseg) = segarea(jseg) + segarea(iseg) segarea(iseg) = zero; + exit else segarea(iseg) = segarea(iseg) + segarea(jseg); segarea(jseg) = zero; end if - exit end if end do if(segarea(iseg).eq.zero) cycle @@ -818,7 +818,8 @@ c dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg) dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area -c Also store the YK variables. +c Store the YK variables as well, although they are currently unused +c because this combination is blocked in comso_input.F. dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area zetai=zeta/sqrt(segarea(iseg)) ! YK zeta dbl_mb(k_efczz+ief-1) = zetai ! YK, store zeta From c10290322ad5d392299e1ab277c13f727778fc04 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 12 Apr 2025 18:00:28 -0300 Subject: [PATCH 29/53] Energy format and mfactor. --- src/solvation/cosmo_input.F | 2 +- src/solvation/hnd_coschg.F | 6 +++--- src/solvation/hnd_cosmo_lib.F | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 216b1a8cc1..d47f14f285 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -425,7 +425,7 @@ c --- mfactor: Merging factor for segments that are too close. c After constructing the SES surface, a circular area is c assumed around each segment, and its radius R is calculated. c Any two segments closer than R * mfactor are merged into -c a single segment. The default value is 0.5. +c a single segment. The default value is 0.6. c else if(inp_compare(.false.,'mfactor',field)) then if(.not. inp_f(mfactor)) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 6a7d67417b..43f90d158d 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1322,13 +1322,13 @@ c c write(fn,"(a)") "$energy" if(dabs(egas).gt.0d0) - + write(fn,"(a,f15.9)") " total_gas= ", egas + + write(fn,"(a,f18.10)") " total_gas= ", egas if(dabs(esol).gt.0d0) - + write(fn,"(a,f15.9)") " total_solvated= ", esol + + write(fn,"(a,f18.10)") " total_solvated= ", esol c c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10]. c This energy is expected to correlate well with the solvation energy. - write(fn,"(a,f15.9)") " diel= ", pt5*allefc + write(fn,"(a,f18.10)") " diel= ", pt5*allefc c write(fn,"(a)") "$segment_information" write(fn,"(a)") diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 270f7c66d2..9c02753e14 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -210,7 +210,7 @@ c if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1, $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, - $ mfactor)) mfactor=0.5d0 + $ mfactor)) mfactor=0.6d0 c c ----- approximate sphere with segments and points ----- c From db326f5dcb30b99cbf19bf60544e68a660b3bec5 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 12 Apr 2025 20:00:32 -0300 Subject: [PATCH 30/53] Another segment merging logic. --- src/solvation/cosmo_input.F | 8 +++----- src/solvation/hnd_cosmo_lib.F | 15 ++++++++------- 2 files changed, 11 insertions(+), 12 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index d47f14f285..b9df6e7be0 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -141,7 +141,7 @@ c cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations cosmo_ndiv = 2 ! used with the SES cavity - mfactor =0.50d+00 ! used with the SES cavity + mfactor =1.00d+00 ! used with the SES cavity minbem =2 maxbem =4 ! used with the Klamt-Schuurmann model ificos =0 @@ -422,10 +422,8 @@ c $ call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR) c c --- mfactor: Merging factor for segments that are too close. -c After constructing the SES surface, a circular area is -c assumed around each segment, and its radius R is calculated. -c Any two segments closer than R * mfactor are merged into -c a single segment. The default value is 0.6. +c Any two segments closer than f(rsolv,ndiv) * mfactor are merged into +c a single segment. The default value is 1.0. c else if(inp_compare(.false.,'mfactor',field)) then if(.not. inp_f(mfactor)) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 9c02753e14..e93ff85d64 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -210,7 +210,7 @@ c if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1, $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1, - $ mfactor)) mfactor=0.6d0 + $ mfactor)) mfactor=1.d0 c c ----- approximate sphere with segments and points ----- c @@ -784,16 +784,18 @@ c if(cosmo_cavity.eq.COSMO_CAVITY_SES) then c Save gepol results, but keep the segments sorted by atom c so grad_hdn_cos can work properly. +c +c The minimum distance we will accept between 2 segments, +c this is about 80% of the minimum distance for a rsolv sphere. + dum = rsolv/cau2ang * 0.3 * mfactor + if (ndiv.eq.2) dum = dum/2.0 + if (ndiv.eq.3) dum = dum/4.0 +c ief = 0 do iat=1,nat do iseg=1,nseg if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle c Checking for overlapping segments to merge. -c A circular area is assumed around each segment, and its -c radius R is calculated. Any two segments closer than -c R * mfactor are merged into a single segment. - dij = one - dum = sqrt(segarea(iseg)/pi)*mfactor do jseg=iseg+1,nseg if(segarea(jseg).le.zero) cycle dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), @@ -803,7 +805,6 @@ c Accumulate the area on the largest segment. if(segarea(iseg).lt.segarea(jseg)) then segarea(jseg) = segarea(jseg) + segarea(iseg) segarea(iseg) = zero; - exit else segarea(iseg) = segarea(iseg) + segarea(jseg); segarea(jseg) = zero; From a8363e19f8ebe9b6be116174be3e50e29de6dbb4 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 13 Apr 2025 06:21:42 -0300 Subject: [PATCH 31/53] Merge at a centroid. --- src/solvation/hnd_cosmo_lib.F | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index e93ff85d64..900390de16 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -440,7 +440,7 @@ c integer l_msrf,k_msrf c SES variables integer cosmo_cavity - double precision mfactor + double precision mfactor, asum real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv double precision segarea(mxface) @@ -786,8 +786,8 @@ c Save gepol results, but keep the segments sorted by atom c so grad_hdn_cos can work properly. c c The minimum distance we will accept between 2 segments, -c this is about 80% of the minimum distance for a rsolv sphere. - dum = rsolv/cau2ang * 0.3 * mfactor +c this is slight lower than the minimum distance for a rsolv sphere. + dum = rsolv/cau2ang * 0.37 * mfactor if (ndiv.eq.2) dum = dum/2.0 if (ndiv.eq.3) dum = dum/4.0 c @@ -801,17 +801,16 @@ c Checking for overlapping segments to merge. dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) if(dij.lt.dum) then -c Accumulate the area on the largest segment. - if(segarea(iseg).lt.segarea(jseg)) then - segarea(jseg) = segarea(jseg) + segarea(iseg) - segarea(iseg) = zero; - else - segarea(iseg) = segarea(iseg) + segarea(jseg); - segarea(jseg) = zero; - end if +c Accumulate the area on the i segment at the centroid. + asum = segarea(iseg) + segarea(jseg) + do m=1,3 + xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + + + segarea(jseg)*xyzseg(m,jseg))/asum + end do + segarea(iseg) = asum; + segarea(jseg) = zero; end if end do - if(segarea(iseg).eq.zero) cycle c ief = ief+1 dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) From d7ee1d33b1eca1a0e48e38a213178930f96d298e Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 13 Apr 2025 09:48:05 -0300 Subject: [PATCH 32/53] More on segment merging. --- src/solvation/hnd_cosmo_lib.F | 35 ++++++++++++++++++++++++----------- 1 file changed, 24 insertions(+), 11 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 900390de16..bf8e75f191 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -440,7 +440,8 @@ c integer l_msrf,k_msrf c SES variables integer cosmo_cavity - double precision mfactor, asum + integer cseg + double precision mfactor, asum, dmin real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv double precision segarea(mxface) @@ -787,7 +788,7 @@ c so grad_hdn_cos can work properly. c c The minimum distance we will accept between 2 segments, c this is slight lower than the minimum distance for a rsolv sphere. - dum = rsolv/cau2ang * 0.37 * mfactor + dum = rsolv/cau2ang * 0.3 * mfactor if (ndiv.eq.2) dum = dum/2.0 if (ndiv.eq.3) dum = dum/4.0 c @@ -795,22 +796,34 @@ c do iat=1,nat do iseg=1,nseg if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle + dmin = dum + cseg = 0 c Checking for overlapping segments to merge. do jseg=iseg+1,nseg if(segarea(jseg).le.zero) cycle dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) - if(dij.lt.dum) then -c Accumulate the area on the i segment at the centroid. - asum = segarea(iseg) + segarea(jseg) - do m=1,3 - xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + - + segarea(jseg)*xyzseg(m,jseg))/asum - end do - segarea(iseg) = asum; - segarea(jseg) = zero; + if(dij.lt.dmin) then + dmin = dij + cseg = jseg end if end do + if (cseg.gt.0) then +c Accumulate the area on the largest segment. + asum = segarea(iseg) + segarea(cseg) +c do m=1,3 +c xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + +c + segarea(cseg)*xyzseg(m,cseg))/asum +c end do + if (segarea(iseg).gt.segarea(cseg)) then + segarea(iseg) = asum; + segarea(cseg) = zero; + else + segarea(cseg) = asum; + segarea(iseg) = zero; + end if + end if + if(segarea(iseg).le.zero) cycle c ief = ief+1 dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) From f1bd3b82b203dac75176d7c0fcbb07dc580c1851 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 13 Apr 2025 11:36:17 -0300 Subject: [PATCH 33/53] Another logic for segment merging. --- src/solvation/hnd_cosmo_lib.F | 63 +++++++++++++++++------------------ 1 file changed, 30 insertions(+), 33 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index bf8e75f191..95510ef004 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -734,7 +734,7 @@ c if (cosmo_cavity.eq.COSMO_CAVITY_SES) then c We are sending all arguments in A.U. rd = rsolv/cau2ang - rmim = 0.5/cau2ang + rmim = rd/2 ofac = 0.9 ! to reduce the concave regions dvec = 1.0 ! segment vector direction, not relevant if(.not.rtdb_get(rtdb,'cosmo:ndiv',mt_int,1,ndiv)) ndiv=2 @@ -788,42 +788,39 @@ c so grad_hdn_cos can work properly. c c The minimum distance we will accept between 2 segments, c this is slight lower than the minimum distance for a rsolv sphere. - dum = rsolv/cau2ang * 0.3 * mfactor - if (ndiv.eq.2) dum = dum/2.0 - if (ndiv.eq.3) dum = dum/4.0 + dmin = rsolv/cau2ang * 0.3 * mfactor + if (ndiv.eq.2) dmin = dmin/2.0 + if (ndiv.eq.3) dmin = dmin/4.0 c +c Checking for overlapping segments to merge. + iseg = 0 + do while (iseg <= nseg) + iseg = iseg + 1 + if(segarea(iseg).le.zero) cycle + do jseg=iseg+1,nseg + if(segarea(jseg).le.zero) cycle + dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) + if(dij.lt.dmin) then +c Accumulate the area at the centroid. + asum = segarea(iseg) + segarea(jseg) + do m=1,3 + xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + + + segarea(jseg)*xyzseg(m,jseg))/asum + end do + segarea(iseg) = asum; + segarea(jseg) = zero; +c Start over, perhaps 3 or more segments should be merged + iseg = 0 + exit + end if + end do + end do +c Add the segments sorted by atom. ief = 0 do iat=1,nat do iseg=1,nseg if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle - dmin = dum - cseg = 0 -c Checking for overlapping segments to merge. - do jseg=iseg+1,nseg - if(segarea(jseg).le.zero) cycle - dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), - + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) - if(dij.lt.dmin) then - dmin = dij - cseg = jseg - end if - end do - if (cseg.gt.0) then -c Accumulate the area on the largest segment. - asum = segarea(iseg) + segarea(cseg) -c do m=1,3 -c xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + -c + segarea(cseg)*xyzseg(m,cseg))/asum -c end do - if (segarea(iseg).gt.segarea(cseg)) then - segarea(iseg) = asum; - segarea(cseg) = zero; - else - segarea(cseg) = asum; - segarea(iseg) = zero; - end if - end if - if(segarea(iseg).le.zero) cycle c ief = ief+1 dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg) @@ -837,7 +834,7 @@ c because this combination is blocked in comso_input.F. zetai=zeta/sqrt(segarea(iseg)) ! YK zeta dbl_mb(k_efczz+ief-1) = zetai ! YK, store zeta c Atom map. - int_mb(k_efciat+ief-1) = segatom(iseg) + int_mb(k_efciat+ief-1) = iat enddo enddo nefc = ief From 9c8fdb5b7a2b63260fd5449cc10e23d06700a77a Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 11 May 2025 17:33:01 -0300 Subject: [PATCH 34/53] Improved printout of scaling factors. --- src/solvation/hnd_coschg.F | 35 +++++++++++++++++++++++++++-------- 1 file changed, 27 insertions(+), 8 deletions(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 43f90d158d..2c3a168474 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -550,7 +550,7 @@ c double precision charge ! the total QM region charge double precision chgnuc ! the total nuclear charge integer nelec ! the total number of electrons - double precision chgfac ! scale factor for COSMO charges + double precision chgfac, chgfacn, chgface ! scale factor for COSMO charges double precision chgcos ! the total COSMO surface charge double precision chgcvg ! the convergence of the COSMO charges double precision chgina ! the inv(A) COSMO charge @@ -1022,9 +1022,11 @@ c else if (nucl) then errcos=chgnuc-chgcos chgfac=chgnuc/chgcos + chgfacn = chgfac else if (elec) then errcos=-dble(nelec)-chgcos chgfac=-dble(nelec)/chgcos + chgface = chgfac endif call dscal(nefc,chgfac,dbl_mb(ieq),1) else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then @@ -1300,6 +1302,8 @@ c write(fn,*) " charge_correction= lagrangian" else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then write(fn,*) " charge_correction= scale" + write(fn,"(a,f12.9)") " charge_corr_elec= ", chgface + write(fn,"(a,f12.9)") " charge_corr_nucl= ", chgfacn end if c write(fn,"(a)") "$cosmo_data" @@ -1331,18 +1335,33 @@ c This energy is expected to correlate well with the solvation energy. write(fn,"(a,f18.10)") " diel= ", pt5*allefc c write(fn,"(a)") "$segment_information" + if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then + write(fn,"(a)") + + "# n atom x y z charge area charge/area potential charge_elec" + else + write(fn,"(a)") + + "# n atom x y z charge area charge/area potential" + end if write(fn,"(a)") - + "# n atom x y z charge area charge/area potential" - write(fn,"(a)") "# coordinates and potential [a.u.], area [A2]" + + "# coordinates and potential [a.u.], area [A2]" do ief=1,nefc efcsi = efcs(ief)*(cau2ang**2) if (do_cosmo_model.eq.DO_COSMO_YK) + efcsi = msrf(ief)*(cau2ang**2) - - write(fn,"(2i6,7f15.9)") ief, efciat(ief), - + efcc(1,ief), efcc(2,ief), efcc(3,ief), - + efcz(ief), efcsi, efcz(ief)/efcsi, - + dbl_mb(i10+ief-1) + if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then + write(fn,"(2i6,8f15.9)") ief, efciat(ief), + + efcc(1,ief), efcc(2,ief), efcc(3,ief), + + efcz(ief), efcsi, efcz(ief)/efcsi, + + dbl_mb(i10+ief-1), +c i22 is the charge from electrons only, we report it also +c so the user can get the nucl one from charge-charge_elec + + dbl_mb(i22+ief-1) + else + write(fn,"(2i6,7f15.9)") ief, efciat(ief), + + efcc(1,ief), efcc(2,ief), efcc(3,ief), + + efcz(ief), efcsi, efcz(ief)/efcsi, + + dbl_mb(i10+ief-1) + end if end do close(fn) end if From 474bd20edcbb2ba9165b8a66178f4523614454a3 Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 15 May 2025 16:59:33 -0300 Subject: [PATCH 35/53] Revert electronic charge output. --- src/solvation/hnd_coschg.F | 27 ++++++--------------------- 1 file changed, 6 insertions(+), 21 deletions(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 2c3a168474..2766e6b5ab 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1335,33 +1335,18 @@ c This energy is expected to correlate well with the solvation energy. write(fn,"(a,f18.10)") " diel= ", pt5*allefc c write(fn,"(a)") "$segment_information" - if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then - write(fn,"(a)") - + "# n atom x y z charge area charge/area potential charge_elec" - else - write(fn,"(a)") - + "# n atom x y z charge area charge/area potential" - end if + write(fn,"(a)") + + "# n atom x y z charge area charge/area potential" write(fn,"(a)") + "# coordinates and potential [a.u.], area [A2]" do ief=1,nefc efcsi = efcs(ief)*(cau2ang**2) if (do_cosmo_model.eq.DO_COSMO_YK) + efcsi = msrf(ief)*(cau2ang**2) - if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then - write(fn,"(2i6,8f15.9)") ief, efciat(ief), - + efcc(1,ief), efcc(2,ief), efcc(3,ief), - + efcz(ief), efcsi, efcz(ief)/efcsi, - + dbl_mb(i10+ief-1), -c i22 is the charge from electrons only, we report it also -c so the user can get the nucl one from charge-charge_elec - + dbl_mb(i22+ief-1) - else - write(fn,"(2i6,7f15.9)") ief, efciat(ief), - + efcc(1,ief), efcc(2,ief), efcc(3,ief), - + efcz(ief), efcsi, efcz(ief)/efcsi, - + dbl_mb(i10+ief-1) - end if + write(fn,"(2i6,7f15.9)") ief, efciat(ief), + + efcc(1,ief), efcc(2,ief), efcc(3,ief), + + efcz(ief), efcsi, efcz(ief)/efcsi, + + dbl_mb(i10+ief-1) end do close(fn) end if From c9f0b6af5410146a1cf980c051e52c56ad018d5d Mon Sep 17 00:00:00 2001 From: rpseng Date: Thu, 15 May 2025 20:38:00 -0300 Subject: [PATCH 36/53] Fix volume for YK method. --- src/solvation/gepol_lib.F | 22 +++++++++++----------- src/solvation/hnd_cosmo_lib.F | 20 +++++++++++++++++++- 2 files changed, 30 insertions(+), 12 deletions(-) diff --git a/src/solvation/gepol_lib.F b/src/solvation/gepol_lib.F index 2ec0db6bdf..345743bc76 100644 --- a/src/solvation/gepol_lib.F +++ b/src/solvation/gepol_lib.F @@ -1626,17 +1626,17 @@ C --------------------------------------------------------------------- END IF - WRITE(6,'(//A)')' ----------------- RESULTS -----------------' - WRITE(6,'(A/)') ' -------------------------------------------' - WRITE(6,'(A)') ' *******************************************' - WRITE(6,'(A)') ' *******************************************' - WRITE(6,'(A,F17.3,A)')' ** Area =',STOT,' **' - IF(.NOT.GHOST)THEN - WRITE(6,'(A,F17.3,A)')' ** Volume =',VOL,' **' - END IF - WRITE(6,'(A,I11,A)')' ** Number of Points = ',NP,' **' - WRITE(6,'(A)')' *******************************************' - WRITE(6,'(A)')' *******************************************' +c WRITE(6,'(//A)')' ----------------- RESULTS -----------------' +c WRITE(6,'(A/)') ' -------------------------------------------' +c WRITE(6,'(A)') ' *******************************************' +c WRITE(6,'(A)') ' *******************************************' +c WRITE(6,'(A,F17.3,A)')' ** Area =',STOT,' **' +c IF(.NOT.GHOST)THEN +c WRITE(6,'(A,F17.3,A)')' ** Volume =',VOL,' **' +c END IF +c WRITE(6,'(A,I11,A)')' ** Number of Points = ',NP,' **' +c WRITE(6,'(A)')' *******************************************' +c WRITE(6,'(A)')' *******************************************' RETURN END diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 95510ef004..50d8a6f9e3 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -440,12 +440,13 @@ c integer l_msrf,k_msrf c SES variables integer cosmo_cavity - integer cseg double precision mfactor, asum, dmin real*4 ofac,rd,dvec,rmim INTEGER*4 ndiv double precision segarea(mxface) integer segatom(mxface) + integer gseg + double precision garea, gvolume c double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii integer m,mfac,mseg @@ -909,6 +910,23 @@ c 775 enddo endif enddo +c Volume is underestimated with the above method, let's use GEPOL +c just to get a better volume estimate for the vdW cavity. +c For the KS method the SES cavity should be used. + if (do_cosmo_model.eq.DO_COSMO_YK) then + rd = 0! no solvent + rmim = rd/2! dummy, not used + ofac = 0.9 ! dummy, not used + dvec = 1.0 ! segment vector direction, not relevant + ndiv = 1 + call gepol('WSURF',.false.,.false.,.false.,.false.,'TIT',0, + & rmim,'','','',ofac,rd,ndiv,dvec, + & .true.,.false.,nat,ratm,xyzatm,mxface, + & gseg,xyzseg,segarea,segatom, + & garea,gvolume,.false.) + volmol = gvolume + endif +c endif srfmol=srfmol*(cau2ang**2) volmol=volmol*(cau2ang**3) From 10c319d7f48493f53e90322512b43e4afbb24aef Mon Sep 17 00:00:00 2001 From: rpseng Date: Sun, 18 May 2025 17:45:09 -0300 Subject: [PATCH 37/53] int*4 mixup --- src/solvation/hnd_cosmo_lib.F | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 50d8a6f9e3..901992a6f7 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -442,10 +442,9 @@ c SES variables integer cosmo_cavity double precision mfactor, asum, dmin real*4 ofac,rd,dvec,rmim - INTEGER*4 ndiv + INTEGER*4 ndiv, gseg double precision segarea(mxface) integer segatom(mxface) - integer gseg double precision garea, gvolume c double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii @@ -743,8 +742,9 @@ c We are sending all arguments in A.U. & rmim,'','','',ofac,rd,ndiv,dvec, & .true.,.false., & nat,ratm,xyzatm,mxface, - & nefc,xyzseg,segarea,segatom,srfmol,volmol,.false.) - nseg = nefc + & gseg,xyzseg,segarea,segatom,srfmol,volmol,.false.) + nefc = gseg + nseg = gseg end if c c From 966e71a1033ad088d7690b64b56ab0159a48644b Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 24 May 2025 17:45:01 -0300 Subject: [PATCH 38/53] Fix YK with SES surface. --- src/solvation/cosmo_input.F | 6 ------ src/solvation/hnd_cosmo_lib.F | 15 ++++++++++----- 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index b9df6e7be0..777dee5483 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -370,8 +370,6 @@ c c default for each model: c - CAVITY SES : with the Klamt-Schuurmann model c - CAVITY VDW : with the York-Karplus model -c -c For now, SES cavity cannot be used with the YK model c else if(inp_compare(.false.,'cavity',field)) then if (.not.inp_a(token)) @@ -380,10 +378,6 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES -c Only accept SES if the model is not YK - if(do_cosmo_model.eq.DO_COSMO_YK) call errquit( - $ "cosmo_input: SES cavity incompatible with YK method", - $ 911,INPUT_ERR) else write(luout,*)"invalid option for CAVITY, valid options are:" write(luout,*)"- VDW for a van der Waals cavity" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 901992a6f7..68baa770f0 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -796,6 +796,7 @@ c c Checking for overlapping segments to merge. iseg = 0 do while (iseg <= nseg) + if (dmin.le.zero) exit iseg = iseg + 1 if(segarea(iseg).le.zero) cycle do jseg=iseg+1,nseg @@ -829,11 +830,15 @@ c dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg) dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area -c Store the YK variables as well, although they are currently unused -c because this combination is blocked in comso_input.F. - dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area - zetai=zeta/sqrt(segarea(iseg)) ! YK zeta - dbl_mb(k_efczz+ief-1) = zetai ! YK, store zeta + if (do_cosmo_model.eq.DO_COSMO_YK) then +c Store the YK variables. + zetai=zeta/sqrt(segarea(iseg)) ! zetai=zeta/sqrt(dsurf)/ratm_real + zetaii=zetai*sqrt(2d0/pi) + xyzff(iseg,iat) = one ! no segments inside other spheres + dbl_mb(k_efcs+ief-1) = zetaii ! zetaii/xyzff(iseg,iat)) + dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area + dbl_mb(k_efczz+ief-1) = zetai + end if c Atom map. int_mb(k_efciat+ief-1) = iat enddo From 4ee2ae958c53f07625f0926e220b82049f8649e6 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 24 May 2025 18:42:12 -0300 Subject: [PATCH 39/53] Print rsolv. --- src/solvation/hnd_coschg.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 2766e6b5ab..a8c800765e 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1287,6 +1287,7 @@ c endif if(cosmo_cavity.eq.COSMO_CAVITY_SES) then write(fn,*) " cavity= SES" + write(fn,"(a,f6.3)") " rsolv= ", rsolv else write(fn,*) " cavity= vdW" endif @@ -1294,7 +1295,6 @@ c write(fn,*) " model= YK" else write(fn,*) " model= KS" - write(fn,"(a,f6.3)") " rsolv= ", rsolv endif if (cosmo_sccor.eq.COSMO_SCCOR_NO) then write(fn,*) " charge_correction= no" From 03eedf15c6c9be3f9cfea0c527968181e89c9952 Mon Sep 17 00:00:00 2001 From: rpseng Date: Sat, 24 May 2025 19:46:38 -0300 Subject: [PATCH 40/53] Output zeta. --- src/solvation/hnd_coschg.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index a8c800765e..ff75c3206c 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1293,6 +1293,7 @@ c endif if(do_cosmo_model.eq.DO_COSMO_YK) then write(fn,*) " model= YK" + write(fn,"(a,f6.3)") " zeta= ", zeta else write(fn,*) " model= KS" endif From 21c47eb17b63108c3f00963221b20e1ae5b856d1 Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 19 Jul 2025 10:49:30 -0700 Subject: [PATCH 41/53] update --- src/util/util_legal.F | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/util/util_legal.F b/src/util/util_legal.F index 8419cbcd02..3495d3fdf2 100644 --- a/src/util/util_legal.F +++ b/src/util/util_legal.F @@ -40,20 +40,24 @@ c integer ibegin,iend,ilen,i character*4096 newchr integer maxno_authors,len_newchr - parameter(maxno_authors=107) + parameter(maxno_authors=108) character*64 name_author(maxno_authors) data name_author/ + 'E. Apra', 'E. J. Bylaska', + 'N. Govind', 'K. Kowalski', + + 'D. Mejia-Rodriguez', + + 'N. P. Bauman', 'A. Panyala', + + 'R. J. Harrison', + 'M. Valiev', - + 'D. Mejia-Rodriguez', 'A. Kunitsa', - + 'N. P. Bauman', 'A. Panyala', + 'W. A. de Jong', 'T. P. Straatsma', 'H. J. J. van Dam', + 'D. Wang', 'T. L. Windus', - + 'J. Hammond', 'J. Autschbach','A. Woods', + + 'J. Hammond', 'J. Autschbach', + + 'R. de P. Soares', + + 'A. Kunitsa', + 'K. Bhaskaran-Nair', + 'J. Brabec','K. Lopata','S. A. Fischer','S. Krishnamoorthy', + 'M. Jacquelin', + + 'A. Woods', + 'W. Ma', 'M. Klemm', 'O. Villa', 'Y. Chen', 'V. Anisimov', + 'F. Aquino', 'S. Hirata', 'M. T. Hackler', + 'E. Hermes', 'L. Jensen', 'J. E. Moore', 'J. C. Becca', @@ -61,7 +65,7 @@ c + 'M. Malagoli', 'A. Marenich', 'A. Otero-de-la-Roza', + 'J. Mullin', 'P. Nichols', 'R. Peverati', 'J. Pittner', + 'Y. Zhao', 'P.-D. Fan', 'A. Fonari', 'M. J. Williamson', - + 'R. J. Harrison', 'J. R. Rehr', + + 'J. R. Rehr', + 'M. Dupuis', 'D. Silverstein', 'D. M. A. Smith', + 'J. Nieplocha', 'V. Tipparaju', 'M. Krishnan', + 'B. E. Van Kuiken', 'A. Vazquez-Mayagoitia', From 4f8737aeda4d8fd433e43bdd4a9f7a06f1709dc0 Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Tue, 19 Aug 2025 17:14:42 -0700 Subject: [PATCH 42/53] added ndiv 4/5 & skip dmin tesserae merging for YK --- src/solvation/cosmo_input.F | 6 +++++ src/solvation/hnd_cosmo_lib.F | 51 ++++++++++++++++++----------------- 2 files changed, 33 insertions(+), 24 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 777dee5483..bc5bd22f51 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -395,6 +395,8 @@ c Valid values are: c - coarse: 60 triangles per sphere c - fine : 240 (default) c - xfine : 960 +c - huge : tbd +c - xxl : tbd c else if(inp_compare(.false.,'ndiv',field)) then if (.not.inp_a(token)) @@ -405,6 +407,10 @@ c cosmo_ndiv = 2 else if (inp_compare(.false.,'xfine',token)) then cosmo_ndiv = 3 + else if (inp_compare(.false.,'huge',token)) then + cosmo_ndiv = 4 + else if (inp_compare(.false.,'xxl',token)) then + cosmo_ndiv = 5 else write(luout,*)"invalid option for NDIV, valid options are:" write(luout,*)" coarse, fine (default), xfine" diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F index 68baa770f0..b8301b6424 100644 --- a/src/solvation/hnd_cosmo_lib.F +++ b/src/solvation/hnd_cosmo_lib.F @@ -791,33 +791,36 @@ c The minimum distance we will accept between 2 segments, c this is slight lower than the minimum distance for a rsolv sphere. dmin = rsolv/cau2ang * 0.3 * mfactor if (ndiv.eq.2) dmin = dmin/2.0 - if (ndiv.eq.3) dmin = dmin/4.0 + if (ndiv.ge.3) dmin = dmin/4.0 c c Checking for overlapping segments to merge. - iseg = 0 - do while (iseg <= nseg) - if (dmin.le.zero) exit - iseg = iseg + 1 - if(segarea(iseg).le.zero) cycle - do jseg=iseg+1,nseg - if(segarea(jseg).le.zero) cycle - dij=dist(xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), - + xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) - if(dij.lt.dmin) then -c Accumulate the area at the centroid. - asum = segarea(iseg) + segarea(jseg) - do m=1,3 - xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg) + - + segarea(jseg)*xyzseg(m,jseg))/asum + if (do_cosmo_model.ne.DO_COSMO_YK.and. + A dmin.gt.zero) then + iseg = 0 + do while (iseg <= nseg) + iseg = iseg + 1 + if(segarea(iseg).le.zero) cycle + do jseg=iseg+1,nseg + if(segarea(jseg).le.zero) cycle + dij=dist( + I xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg), + J xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg)) + if(dij.lt.dmin) then +c Accumulate the area at the centroid. + asum = segarea(iseg) + segarea(jseg) + do m=1,3 + xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg)+ + + segarea(jseg)*xyzseg(m,jseg))/asum + end do + segarea(iseg) = asum; + segarea(jseg) = zero; +c Start over, perhaps 3 or more segments should be merged + iseg = 0 + exit + end if end do - segarea(iseg) = asum; - segarea(jseg) = zero; -c Start over, perhaps 3 or more segments should be merged - iseg = 0 - exit - end if - end do - end do + end do + endif c Add the segments sorted by atom. ief = 0 do iat=1,nat From 68d7a32d58dfbc0b54eb1163dba646cfea08ed30 Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Wed, 20 Aug 2025 16:52:35 -0700 Subject: [PATCH 43/53] restored lagrangian multiplier correction to the energy for the case when the potential is not corrected --- src/solvation/hnd_coschg.F | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index ff75c3206c..a24de7caff 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1176,9 +1176,13 @@ c elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1) c solnrg= pt5* allefc + elambda solnrg = pt5*allefc + ecos = pt5*(atmefc-elcefc) c COSMO contribution Alternative 2 (Ref.[1] Eq.(11)) c ecos = pt5*(atmefc-elcefc)+elambda - ecos = pt5*(atmefc-elcefc) +c add lagrangian multiplier correction to the energy +c when the potential is not corrected +c + if(.not.cosmo_ptcor) ecos=ecos+elambda if (oprint_energies) then write(luout,*)'Alternative 2' From 8f2e409febdf34a4fa9c9ae344be77c94f440962 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Aug 2025 10:56:32 -0700 Subject: [PATCH 44/53] cosmo optimization test --- QA/doqmtests.mpi | 2 + QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw | 80 + .../cosmo_h2cco2_opt/cosmo_h2cco2_opt.out | 20291 ++++++++++++++++ 3 files changed, 20373 insertions(+) create mode 100644 QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw create mode 100644 QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index ec4ddbb4fc..39dcb60f47 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -736,6 +736,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_nio_r2scan let "myexit+=$?" +./runtests.mpi.unix procs $np cosmo_h2cco2_opt +let "myexit+=$?" if [[ "$what" != "flaky" ]]; then echo echo "the number of failed tests is" $myexit diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw new file mode 100644 index 0000000000..3103a47ae7 --- /dev/null +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -0,0 +1,80 @@ +echo + +start + +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +charge -2 + +basis spherical + * library 6-31g* +end + +title "new potential" + +cosmo +ificos 1 ; minbem 3 +do_gasphase f +end + +driver +maxiter 99 + clear +end +dft +xc hfexch +end +task dft optimize + +title "old potential" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + no_potcor + do_gasphase f +ificos 1 ; minbem 3 +print cosmo_energies +end + +driver + clear +end + + +task scf optimize ignore +title "GEPOL cavity" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + do_gasphase f + cavity ses + ndiv xfine +end +unset cosmo:ptcor +driver + clear +end + + +task scf optimize ignore diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out new file mode 100644 index 0000000000..8e66ad1bcd --- /dev/null +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out @@ -0,0 +1,20291 @@ + argument 1 = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== +echo + +start + +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +charge -2 + +basis spherical + * library 6-31g* +end + +title "new potential" + +cosmo +ificos 1 ; minbem 3 +do_gasphase f +end + +driver +maxiter 99 + clear +end +dft +xc hfexch +end +task dft optimize + +title "old potential" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + no_potcor + do_gasphase f +ificos 1 ; minbem 3 +print cosmo_energies +end + +driver + clear +end + + +task scf optimize ignore +title "GEPOL cavity" +geometry + o 0.00000000 -1.11909860 -0.09529177 + o 0.00000000 1.11909860 -0.09529177 + c 0.00000000 0.00000000 0.66838924 + c 0.00000000 0.00000000 1.99717688 + h 0.00000000 -0.92756722 2.53578926 + h 0.00000000 0.92756722 2.53578926 +end + +cosmo + do_gasphase f + cavity ses + ndiv xfine +end +unset cosmo:ptcor +driver + clear +end + + +task scf optimize ignore +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /data/edo/nwchem/nwchem-ses-pull//bin/LINUX64/nwchem + date = Thu Aug 21 10:32:37 2025 + + compiled = Thu_Aug_21_10:32:10_2025 + source = /data/edo/nwchem/nwchem-ses-pull/ + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1525-g5af544b22b + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw + prefix = cosmo_h2cco2_opt. + data base = ./cosmo_h2cco2_opt.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g* on all atoms + + + new potential + ------------- + + Deleted DRIVER restart files + + xc_inp: hfexch multiplicative factor not found. + + + NWChem Geometry Optimization + ---------------------------- + + + + + new potential + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.928 angstrom**2 + molecular volume = 70.318 angstrom**3 + G(cav/disp) = 1.305 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -225.82567784 + + Renormalizing density from 30.00 to 32 + + Non-variational initial energy + ------------------------------ + + Total energy = -236.069883 + 1-e energy = -547.709226 + 2-e energy = 208.266085 + HOMO = 0.422208 + LUMO = 0.673818 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b2 19 b1 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871350 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.4551368347 -3.30D+02 2.93D-02 2.30D+00 0.6 + d= 0,ls=0.0,diis 2 -226.6950402128 -2.40D-01 5.62D-03 4.06D-01 0.8 + d= 0,ls=0.0,diis 3 -226.7411599443 -4.61D-02 2.00D-03 5.73D-03 1.0 + d= 0,ls=0.0,diis 4 -226.7421582964 -9.98D-04 6.62D-04 1.10D-03 1.2 + d= 0,ls=0.0,diis 5 -226.7423181252 -1.60D-04 1.52D-04 4.38D-05 1.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -226.7423283405 -1.02D-05 5.26D-05 4.95D-06 1.5 + d= 0,ls=0.0,diis 7 -226.7423299847 -1.64D-06 1.43D-05 5.48D-07 1.7 + d= 0,ls=0.0,diis 8 -226.7423301581 -1.73D-07 7.77D-06 1.05D-07 1.9 + + + Total DFT energy = -226.742330158088 + One electron energy = -545.842929434352 + Coulomb energy = 230.881316519311 + Exchange-Corr. energy = -28.143477483503 + Nuclear repulsion energy = 103.373258155412 + + COSMO energy = 12.989502085044 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.742330158088 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.039568D+01 Symmetry=b2 + MO Center= -4.4D-48, -7.2D-17, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704210 1 O s 15 -0.704210 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.039562D+01 Symmetry=a1 + MO Center= -1.2D-37, -8.9D-18, -7.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704201 1 O s 15 0.704201 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124005D+01 Symmetry=a1 + MO Center= -1.9D-17, -3.6D-20, 1.7D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996204 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.110185D+01 Symmetry=a1 + MO Center= 1.3D-17, -1.5D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996008 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.232359D+00 Symmetry=a1 + MO Center= 1.1D-15, -1.1D-15, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308851 1 O s 20 0.308851 2 O s + 2 0.283997 1 O s 16 0.283997 2 O s + 30 0.227105 3 C s 1 -0.133486 1 O s + 15 -0.133486 2 O s 29 -0.119977 3 C s + 33 -0.078036 3 C pz 34 0.078118 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121219D+00 Symmetry=b2 + MO Center= -1.6D-20, 1.6D-16, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382667 1 O s 20 -0.382667 2 O s + 2 0.330490 1 O s 16 -0.330490 2 O s + 32 -0.190290 3 C py 1 -0.154980 1 O s + 15 0.154980 2 O s 5 0.037534 1 O pz + 19 -0.037534 2 O pz 4 0.032768 1 O py + + Vector 7 Occ=2.000000D+00 E=-9.034155D-01 Symmetry=a1 + MO Center= -7.6D-16, 8.5D-16, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323914 4 C s 48 0.309670 4 C s + 33 0.231763 3 C pz 30 0.179936 3 C s + 43 -0.180689 4 C s 6 -0.141776 1 O s + 20 -0.141776 2 O s 2 -0.109851 1 O s + 16 -0.109851 2 O s 57 0.108376 5 H s + + Vector 8 Occ=2.000000D+00 E=-6.276805D-01 Symmetry=a1 + MO Center= -2.8D-16, 7.5D-15, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281075 4 C pz 30 0.268408 3 C s + 48 -0.178075 4 C s 6 -0.176629 1 O s + 20 -0.176629 2 O s 34 0.174635 3 C s + 57 -0.147093 5 H s 59 -0.147093 6 H s + 4 0.145006 1 O py 18 -0.145006 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.378821D-01 Symmetry=b2 + MO Center= -2.6D-17, 1.1D-13, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334233 4 C py 32 0.215107 3 C py + 50 0.188320 4 C py 57 -0.183693 5 H s + 59 0.183693 6 H s 5 -0.166777 1 O pz + 19 0.166777 2 O pz 58 -0.150966 5 H s + 60 0.150966 6 H s 9 -0.128634 1 O pz + + Vector 10 Occ=2.000000D+00 E=-5.233133D-01 Symmetry=a1 + MO Center= -1.5D-16, -1.3D-13, -4.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341088 3 C pz 4 -0.290682 1 O py + 18 0.290682 2 O py 47 -0.247717 4 C pz + 8 -0.224380 1 O py 22 0.224380 2 O py + 51 -0.164196 4 C pz 6 0.143598 1 O s + 20 0.143598 2 O s 57 -0.091889 5 H s + + Vector 11 Occ=2.000000D+00 E=-4.649367D-01 Symmetry=b1 + MO Center= -1.6D-15, 1.6D-15, -3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310604 1 O px 17 0.310604 2 O px + 31 0.285472 3 C px 7 0.241526 1 O px + 21 0.241526 2 O px 35 0.186162 3 C px + 45 0.156176 4 C px 49 0.116625 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362295D-01 Symmetry=b2 + MO Center= 1.8D-16, 1.4D-14, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287798 3 C py 46 -0.232344 4 C py + 5 -0.224014 1 O pz 19 0.224014 2 O pz + 4 -0.208617 1 O py 18 -0.208617 2 O py + 58 0.201087 5 H s 60 -0.201087 6 H s + 9 -0.186949 1 O pz 23 0.186949 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480559D-01 Symmetry=a1 + MO Center= 3.7D-17, 1.6D-15, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386191 1 O pz 19 0.386191 2 O pz + 9 0.343768 1 O pz 23 0.343768 2 O pz + 48 -0.258610 4 C s 47 0.185140 4 C pz + 33 -0.174279 3 C pz 37 0.111084 3 C pz + 51 0.106788 4 C pz 4 -0.096789 1 O py + + Vector 14 Occ=2.000000D+00 E=-3.212514D-01 Symmetry=a2 + MO Center= -1.6D-16, -1.7D-15, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427674 1 O px 17 -0.427674 2 O px + 7 0.395410 1 O px 21 -0.395410 2 O px + 38 -0.035551 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.007855D-01 Symmetry=b2 + MO Center= -1.2D-24, -5.9D-15, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.349977 1 O py 18 0.349977 2 O py + 8 0.323961 1 O py 22 0.323961 2 O py + 5 -0.282380 1 O pz 19 0.282380 2 O pz + 9 -0.229051 1 O pz 23 0.229051 2 O pz + 36 0.122911 3 C py 6 0.069040 1 O s + + Vector 16 Occ=2.000000D+00 E=-2.333132D-01 Symmetry=b1 + MO Center= 1.3D-15, -6.5D-17, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505468 4 C px 45 0.425210 4 C px + 3 -0.224208 1 O px 17 -0.224208 2 O px + 7 -0.220869 1 O px 21 -0.220869 2 O px + 31 0.138391 3 C px 35 0.043337 3 C px + 41 -0.041003 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.321727D-01 Symmetry=a1 + MO Center= 1.5D-15, -2.4D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.930442 4 C s 58 -1.569288 5 H s + 60 -1.569288 6 H s 51 0.966297 4 C pz + 37 0.238083 3 C pz 47 0.194962 4 C pz + 6 0.130505 1 O s 20 0.130505 2 O s + 43 -0.121322 4 C s 44 0.095206 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.425101D-01 Symmetry=b1 + MO Center= -1.0D-15, 1.2D-15, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900931 3 C px 49 -0.680029 4 C px + 31 0.489878 3 C px 7 -0.358248 1 O px + 21 -0.358248 2 O px 3 -0.210272 1 O px + 17 -0.210272 2 O px 45 -0.188082 4 C px + 55 0.038096 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.658037D-01 Symmetry=b2 + MO Center= -2.8D-22, 2.4D-14, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901186 5 H s 60 -1.901186 6 H s + 50 1.886177 4 C py 36 -0.448117 3 C py + 46 0.316373 4 C py 6 -0.136713 1 O s + 20 0.136713 2 O s 32 0.114495 3 C py + 5 0.082192 1 O pz 19 -0.082192 2 O pz + + Vector 20 Occ=0.000000D+00 E= 5.364176D-01 Symmetry=a1 + MO Center= 1.2D-16, -9.9D-15, 9.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.617387 3 C s 51 2.461608 4 C pz + 48 -2.371315 4 C s 37 0.945307 3 C pz + 6 -0.747416 1 O s 20 -0.747416 2 O s + 8 -0.461653 1 O py 22 0.461653 2 O py + 9 -0.374727 1 O pz 23 -0.374727 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.534956D-01 Symmetry=a1 + MO Center= 1.4D-16, -7.6D-14, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.260583 3 C pz 48 -3.109169 4 C s + 51 2.120339 4 C pz 6 1.302548 1 O s + 20 1.302548 2 O s 8 0.833806 1 O py + 22 -0.833806 2 O py 34 0.479020 3 C s + 33 0.296143 3 C pz 30 0.255845 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.815799D-01 Symmetry=b2 + MO Center= 4.9D-30, 8.1D-14, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824012 3 C py 50 -1.522248 4 C py + 6 1.480700 1 O s 20 -1.480700 2 O s + 58 -0.973098 5 H s 60 0.973098 6 H s + 9 0.688852 1 O pz 23 -0.688852 2 O pz + 8 0.465835 1 O py 22 0.465835 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.394653D-01 Symmetry=b1 + MO Center= 2.8D-15, 2.2D-17, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.829710 4 C px 35 -0.718727 3 C px + 31 0.629602 3 C px 49 -0.631105 4 C px + 3 0.104040 1 O px 17 0.104040 2 O px + 7 0.088896 1 O px 21 0.088896 2 O px + 41 -0.053387 3 C d 1 55 0.047570 4 C d 1 + + Vector 24 Occ=0.000000D+00 E= 8.870898D-01 Symmetry=a1 + MO Center= 1.0D-15, 3.1D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.884430 3 C pz 48 -1.591999 4 C s + 30 0.897975 3 C s 6 0.693663 1 O s + 20 0.693663 2 O s 34 -0.673622 3 C s + 33 -0.585679 3 C pz 47 0.296040 4 C pz + 8 0.235442 1 O py 22 -0.235442 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.297184D-01 Symmetry=a1 + MO Center= -2.5D-15, 1.9D-13, 7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.019505 3 C pz 34 1.088852 3 C s + 44 -0.881315 4 C s 30 -0.706675 3 C s + 51 0.665655 4 C pz 6 0.432048 1 O s + 20 0.432048 2 O s 57 -0.389280 5 H s + 59 -0.389280 6 H s 33 -0.376005 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.312822D-01 Symmetry=b2 + MO Center= 4.0D-21, -2.1D-13, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.269746 3 C py 32 -1.015781 3 C py + 6 0.485798 1 O s 20 -0.485798 2 O s + 50 0.450771 4 C py 58 0.422047 5 H s + 60 -0.422047 6 H s 4 -0.214772 1 O py + 18 -0.214772 2 O py 46 -0.188408 4 C py + + Vector 27 Occ=0.000000D+00 E= 9.520818D-01 Symmetry=b1 + MO Center= -9.6D-16, 5.8D-16, 6.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.363839 3 C px 49 -1.125931 4 C px + 31 -0.848107 3 C px 45 0.732339 4 C px + 7 -0.140926 1 O px 21 -0.140926 2 O px + 3 -0.093018 1 O px 17 -0.093018 2 O px + 41 -0.059916 3 C d 1 10 -0.038363 1 O d -2 + + Vector 28 Occ=0.000000D+00 E= 1.019833D+00 Symmetry=a1 + MO Center= -1.0D-16, 3.7D-15, 6.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.726399 4 C s 34 -1.464233 3 C s + 37 -0.919829 3 C pz 47 -0.743378 4 C pz + 33 -0.598492 3 C pz 30 0.434937 3 C s + 57 -0.325461 5 H s 59 -0.325461 6 H s + 8 -0.159399 1 O py 22 0.159399 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.141513D+00 Symmetry=b2 + MO Center= -2.0D-21, -2.0D-15, 2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.280648 4 C py 36 -2.667039 3 C py + 58 1.301214 5 H s 60 -1.301214 6 H s + 6 -1.056826 1 O s 20 1.056826 2 O s + 46 -0.813385 4 C py 9 -0.655566 1 O pz + 23 0.655566 2 O pz 8 -0.531256 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.236809D+00 Symmetry=b2 + MO Center= -4.4D-21, 2.5D-14, 8.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.808036 4 C py 58 1.337057 5 H s + 60 -1.337057 6 H s 46 -0.911056 4 C py + 57 -0.447153 5 H s 59 0.447153 6 H s + 36 -0.443648 3 C py 8 0.429749 1 O py + 22 0.429749 2 O py 32 0.318173 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.271864D+00 Symmetry=a1 + MO Center= -1.4D-16, 1.0D-14, 4.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.598631 4 C s 44 -0.975140 4 C s + 58 -0.847111 5 H s 60 -0.847111 6 H s + 8 0.622297 1 O py 22 -0.622297 2 O py + 51 0.534618 4 C pz 4 -0.457687 1 O py + 18 0.457687 2 O py 47 -0.442798 4 C pz + + Vector 32 Occ=0.000000D+00 E= 1.294492D+00 Symmetry=a1 + MO Center= 8.4D-18, -2.6D-14, 4.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.592264 3 C s 51 1.415032 4 C pz + 37 0.854040 3 C pz 58 -0.840708 5 H s + 60 -0.840708 6 H s 8 -0.608906 1 O py + 22 0.608906 2 O py 47 -0.547687 4 C pz + 57 0.496898 5 H s 59 0.496898 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.346054D+00 Symmetry=a2 + MO Center= -2.6D-17, 2.1D-14, -7.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.762955 1 O px 21 0.762955 2 O px + 3 0.700719 1 O px 17 -0.700719 2 O px + 52 0.047648 4 C d -2 10 0.041694 1 O d -2 + 24 0.041694 2 O d -2 + + Vector 34 Occ=0.000000D+00 E= 1.351135D+00 Symmetry=a1 + MO Center= 6.2D-16, 6.4D-15, -3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.956117 4 C s 34 -2.675662 3 C s + 44 -1.112373 4 C s 51 -1.049471 4 C pz + 30 0.843387 3 C s 37 -0.602356 3 C pz + 9 -0.530467 1 O pz 23 -0.530467 2 O pz + 5 0.462529 1 O pz 19 0.462529 2 O pz + + Vector 35 Occ=0.000000D+00 E= 1.406538D+00 Symmetry=b1 + MO Center= -5.6D-16, -2.1D-14, -7.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.945467 1 O px 21 0.945467 2 O px + 35 -0.931512 3 C px 3 -0.685400 1 O px + 17 -0.685400 2 O px 49 0.278647 4 C px + 31 0.232214 3 C px 55 -0.057190 4 C d 1 + 13 0.045242 1 O d 1 27 0.045242 2 O d 1 + + Vector 36 Occ=0.000000D+00 E= 1.444395D+00 Symmetry=b2 + MO Center= 1.5D-17, 5.3D-14, -5.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.430817 3 C py 50 -0.773923 4 C py + 8 -0.661481 1 O py 22 -0.661481 2 O py + 9 0.557860 1 O pz 23 -0.557860 2 O pz + 4 0.509204 1 O py 18 0.509204 2 O py + 6 0.498840 1 O s 20 -0.498840 2 O s + + Vector 37 Occ=0.000000D+00 E= 1.470205D+00 Symmetry=a1 + MO Center= -2.9D-17, -5.0D-14, 3.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.488650 4 C s 34 -5.477809 3 C s + 37 -3.722995 3 C pz 51 -1.977497 4 C pz + 44 -1.276938 4 C s 30 1.134737 3 C s + 9 0.904861 1 O pz 23 0.904861 2 O pz + 58 -0.500439 5 H s 60 -0.500439 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.501164D+00 Symmetry=b2 + MO Center= 6.8D-18, -1.4D-14, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.917681 4 C py 36 -1.330098 3 C py + 57 0.597943 5 H s 59 -0.597943 6 H s + 5 -0.532749 1 O pz 19 0.532749 2 O pz + 9 0.493976 1 O pz 23 -0.493976 2 O pz + 58 0.460393 5 H s 60 -0.460393 6 H s + + Vector 39 Occ=0.000000D+00 E= 1.747595D+00 Symmetry=b1 + MO Center= -1.1D-16, 1.3D-13, 2.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.585887 3 C d 1 55 -0.474310 4 C d 1 + 10 0.271978 1 O d -2 24 -0.271978 2 O d -2 + 45 0.203751 4 C px 35 0.163414 3 C px + 7 -0.149634 1 O px 21 -0.149634 2 O px + 49 -0.096312 4 C px + + Vector 40 Occ=0.000000D+00 E= 1.778756D+00 Symmetry=a2 + MO Center= -1.8D-21, -9.2D-14, -1.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.625765 3 C d -2 52 0.314806 4 C d -2 + 13 0.281368 1 O d 1 27 -0.281368 2 O d 1 + 10 -0.232586 1 O d -2 24 -0.232586 2 O d -2 + 7 0.123346 1 O px 21 -0.123346 2 O px + 3 0.030601 1 O px 17 -0.030601 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.918065D+00 Symmetry=a1 + MO Center= -6.3D-17, 1.1D-15, -4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.882199 3 C pz 6 2.231359 1 O s + 20 2.231359 2 O s 48 -2.225195 4 C s + 51 1.289170 4 C pz 2 -1.083799 1 O s + 16 -1.083799 2 O s 8 0.891101 1 O py + 22 -0.891101 2 O py 30 -0.341815 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.082110D+00 Symmetry=a2 + MO Center= -1.5D-21, 8.4D-15, 1.1D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.931985 4 C d -2 13 -0.173331 1 O d 1 + 27 0.173331 2 O d 1 10 0.151356 1 O d -2 + 24 0.151356 2 O d -2 38 -0.118940 3 C d -2 + 3 -0.056876 1 O px 17 0.056876 2 O px + 7 0.040376 1 O px 21 -0.040376 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.185368D+00 Symmetry=a1 + MO Center= -8.2D-17, 1.3D-13, -2.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -2.359700 4 C s 37 2.231362 3 C pz + 34 2.158063 3 C s 51 0.741579 4 C pz + 30 -0.486759 3 C s 14 -0.427631 1 O d 2 + 28 -0.427631 2 O d 2 47 0.429191 4 C pz + 40 0.409703 3 C d 0 9 -0.403450 1 O pz + + Vector 44 Occ=0.000000D+00 E= 2.200161D+00 Symmetry=b2 + MO Center= 1.1D-19, -5.0D-14, -4.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.777909 3 C py 6 2.296626 1 O s + 20 -2.296626 2 O s 50 -1.265713 4 C py + 2 -0.770204 1 O s 16 0.770204 2 O s + 9 0.616668 1 O pz 23 -0.616668 2 O pz + 39 -0.485239 3 C d -1 58 -0.424638 5 H s + + Vector 45 Occ=0.000000D+00 E= 2.219276D+00 Symmetry=b1 + MO Center= -5.3D-19, 9.6D-13, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.596966 1 O d 1 27 0.596966 2 O d 1 + 10 0.315833 1 O d -2 24 -0.315833 2 O d -2 + 55 0.304306 4 C d 1 49 0.125674 4 C px + 35 -0.062165 3 C px 45 -0.057159 4 C px + 41 0.030880 3 C d 1 3 0.028193 1 O px + + Vector 46 Occ=0.000000D+00 E= 2.234721D+00 Symmetry=b2 + MO Center= -6.2D-19, 6.3D-13, -5.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.328009 3 C py 6 1.851116 1 O s + 20 -1.851116 2 O s 50 -1.697928 4 C py + 2 -0.716034 1 O s 16 0.716034 2 O s + 58 -0.598706 5 H s 60 0.598706 6 H s + 12 -0.506362 1 O d 0 26 0.506362 2 O d 0 + + Vector 47 Occ=0.000000D+00 E= 2.255299D+00 Symmetry=a1 + MO Center= 2.0D-17, -5.6D-13, -3.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.021681 3 C pz 6 1.873858 1 O s + 20 1.873858 2 O s 34 -1.749602 3 C s + 48 -0.945098 4 C s 8 0.690796 1 O py + 22 -0.690796 2 O py 42 0.606323 3 C d 2 + 2 -0.563256 1 O s 16 -0.563256 2 O s + + Vector 48 Occ=0.000000D+00 E= 2.258580D+00 Symmetry=a2 + MO Center= -2.7D-22, -9.7D-13, -7.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.515310 1 O d -2 24 0.515310 2 O d -2 + 13 0.485601 1 O d 1 27 -0.485601 2 O d 1 + 7 0.057776 1 O px 21 -0.057776 2 O px + 3 -0.048238 1 O px 17 0.048238 2 O px + + Vector 49 Occ=0.000000D+00 E= 2.438918D+00 Symmetry=a1 + MO Center= -8.0D-17, 5.9D-14, 3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.646649 4 C s 56 -0.628508 4 C d 2 + 44 -0.488954 4 C s 12 -0.389318 1 O d 0 + 26 -0.389318 2 O d 0 57 -0.325786 5 H s + 59 -0.325786 6 H s 37 0.319655 3 C pz + 42 -0.293144 3 C d 2 47 0.286143 4 C pz + + Vector 50 Occ=0.000000D+00 E= 2.446942D+00 Symmetry=b2 + MO Center= 5.1D-18, -1.5D-13, 7.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.544728 4 C d -1 50 0.505735 4 C py + 6 -0.492751 1 O s 20 0.492751 2 O s + 39 -0.450763 3 C d -1 57 0.445864 5 H s + 59 -0.445864 6 H s 2 0.437077 1 O s + 16 -0.437077 2 O s 8 -0.342469 1 O py + + Vector 51 Occ=0.000000D+00 E= 2.507862D+00 Symmetry=b1 + MO Center= 2.0D-21, -6.4D-15, 1.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.707605 4 C d 1 35 -0.595230 3 C px + 10 0.436338 1 O d -2 24 -0.436338 2 O d -2 + 13 -0.390028 1 O d 1 27 -0.390028 2 O d 1 + 7 0.315278 1 O px 21 0.315278 2 O px + 49 0.315604 4 C px 31 -0.275016 3 C px + + Vector 52 Occ=0.000000D+00 E= 2.522189D+00 Symmetry=b2 + MO Center= -3.1D-22, -4.0D-14, -4.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.132099 3 C py 50 -1.437323 4 C py + 6 1.390233 1 O s 20 -1.390233 2 O s + 9 0.566761 1 O pz 23 -0.566761 2 O pz + 57 -0.513247 5 H s 59 0.513247 6 H s + 53 -0.480021 4 C d -1 14 0.423383 1 O d 2 + + Vector 53 Occ=0.000000D+00 E= 2.675505D+00 Symmetry=a1 + MO Center= 3.8D-17, -9.6D-15, 8.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.701992 4 C d 2 30 -0.634514 3 C s + 54 0.617279 4 C d 0 34 0.608155 3 C s + 57 0.435227 5 H s 59 0.435227 6 H s + 48 -0.397865 4 C s 33 -0.380610 3 C pz + 42 -0.369946 3 C d 2 51 -0.314851 4 C pz + + Vector 54 Occ=0.000000D+00 E= 2.886748D+00 Symmetry=a1 + MO Center= -1.7D-17, -7.8D-15, 4.6D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.458917 4 C s 34 -2.510572 3 C s + 37 -2.283695 3 C pz 51 -1.504553 4 C pz + 54 0.838047 4 C d 0 33 -0.725796 3 C pz + 6 -0.674750 1 O s 20 -0.674750 2 O s + 42 0.462294 3 C d 2 8 -0.443421 1 O py + + Vector 55 Occ=0.000000D+00 E= 2.959740D+00 Symmetry=a2 + MO Center= 4.3D-26, -4.0D-14, -3.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.931173 3 C d -2 10 0.459593 1 O d -2 + 24 0.459593 2 O d -2 13 -0.441972 1 O d 1 + 27 0.441972 2 O d 1 7 0.217061 1 O px + 21 -0.217061 2 O px 52 -0.193534 4 C d -2 + + Vector 56 Occ=0.000000D+00 E= 3.019143D+00 Symmetry=b1 + MO Center= -8.2D-18, 8.2D-15, 7.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.985973 3 C d 1 55 0.632607 4 C d 1 + 10 -0.467591 1 O d -2 24 0.467591 2 O d -2 + 7 -0.180401 1 O px 21 -0.180401 2 O px + 45 0.151730 4 C px 13 0.120071 1 O d 1 + 27 0.120071 2 O d 1 35 0.112398 3 C px + + Vector 57 Occ=0.000000D+00 E= 3.143706D+00 Symmetry=b2 + MO Center= -7.0D-22, 8.7D-14, -8.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.002646 1 O s 20 -2.002646 2 O s + 36 1.734775 3 C py 32 0.863081 3 C py + 2 -0.818529 1 O s 16 0.818529 2 O s + 9 0.779311 1 O pz 23 -0.779311 2 O pz + 8 0.725625 1 O py 22 0.725625 2 O py + + Vector 58 Occ=0.000000D+00 E= 3.282150D+00 Symmetry=a1 + MO Center= -1.9D-17, -1.8D-13, -5.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.682126 3 C s 6 -1.911655 1 O s + 20 -1.911655 2 O s 30 1.037591 3 C s + 8 -0.952745 1 O py 22 0.952745 2 O py + 42 -0.735347 3 C d 2 11 -0.699983 1 O d -1 + 25 0.699983 2 O d -1 48 -0.674281 4 C s + + Vector 59 Occ=0.000000D+00 E= 3.506691D+00 Symmetry=a1 + MO Center= 2.7D-18, 2.2D-14, -5.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.186861 3 C d 0 54 -0.680595 4 C d 0 + 33 0.608910 3 C pz 47 0.608344 4 C pz + 37 -0.488868 3 C pz 44 -0.474489 4 C s + 42 0.466803 3 C d 2 12 0.437622 1 O d 0 + 26 0.437622 2 O d 0 11 0.368195 1 O d -1 + + Vector 60 Occ=0.000000D+00 E= 3.531724D+00 Symmetry=b2 + MO Center= -2.5D-23, 5.2D-14, -1.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.577247 1 O s 20 -1.577247 2 O s + 39 -1.286948 3 C d -1 36 1.265947 3 C py + 32 0.771253 3 C py 8 0.739589 1 O py + 22 0.739589 2 O py 50 -0.649786 4 C py + 53 -0.633918 4 C d -1 11 0.517013 1 O d -1 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 1.334418 0.667209 0.667209 0.000000 + + 2 2 0 0 -20.824170 -10.412085 -10.412085 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -28.895176 -53.298748 -53.298748 77.702320 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -27.530126 -61.779893 -61.779893 96.029660 + + + Parallel integral file used 12 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026610 -0.046852 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.026610 -0.046852 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152694 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047483 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002503 -0.005754 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002503 -0.005754 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74233016 0.0D+00 0.05899 0.02437 0.00000 0.00000 2.2 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04839 + 2 Stretch 2 3 1.35484 0.04839 + 3 Stretch 3 4 1.32879 -0.05899 + 4 Stretch 4 5 1.07261 -0.00505 + 5 Stretch 4 6 1.07261 -0.00505 + 6 Bend 1 3 2 111.38018 -0.02141 + 7 Bend 1 3 4 124.30991 0.01070 + 8 Bend 2 3 4 124.30991 0.01070 + 9 Bend 3 4 5 120.14254 -0.00133 + 10 Bend 3 4 6 120.14254 -0.00133 + 11 Bend 5 4 6 119.71492 0.00266 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.1D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10387263 -1.34253169 1.720 + 2 0.00000000 2.10387263 -1.34253169 1.720 + 3 0.00000000 0.00000000 -0.09847681 2.000 + 4 0.00000000 0.00000000 2.52122107 2.000 + 5 0.00000000 -1.75154249 3.56904329 1.300 + 6 0.00000000 1.75154249 3.56904329 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 87.785 angstrom**2 + molecular volume = 68.449 angstrom**3 + G(cav/disp) = 1.299 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871350 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.830D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7458468264 -3.32D+02 4.01D-03 5.68D-02 2.5 + d= 0,ls=0.0,diis 2 -226.7555826270 -9.74D-03 1.47D-03 5.58D-03 2.7 + d= 0,ls=0.0,diis 3 -226.7567477273 -1.17D-03 6.03D-04 1.67D-03 2.9 + d= 0,ls=0.0,diis 4 -226.7570052308 -2.58D-04 3.03D-04 8.05D-05 3.1 + d= 0,ls=0.0,diis 5 -226.7570430276 -3.78D-05 1.21D-04 1.30D-05 3.3 + d= 0,ls=0.0,diis 6 -226.7570480987 -5.07D-06 4.86D-05 1.83D-06 3.5 + d= 0,ls=0.0,diis 7 -226.7570486690 -5.70D-07 1.08D-05 6.48D-08 3.7 + d= 0,ls=0.0,diis 8 -226.7570486730 -3.99D-09 2.18D-06 3.16D-09 3.9 + + + Total DFT energy = -226.757048673017 + One electron energy = -548.793957768622 + Coulomb energy = 232.287845298613 + Exchange-Corr. energy = -28.173734956412 + Nuclear repulsion energy = 104.979420151951 + + COSMO energy = 12.943378601452 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757048673017 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040284D+01 Symmetry=b2 + MO Center= -4.7D-32, 2.9D-15, -7.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704197 1 O s 15 -0.704197 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040277D+01 Symmetry=a1 + MO Center= -3.9D-19, -2.8D-15, -7.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704179 1 O s 15 0.704179 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124121D+01 Symmetry=a1 + MO Center= -9.2D-19, -6.5D-18, -5.2D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996217 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109079D+01 Symmetry=a1 + MO Center= 8.0D-18, 1.9D-20, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996058 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.270222D+00 Symmetry=a1 + MO Center= 2.9D-33, -2.4D-17, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.298145 1 O s 20 0.298145 2 O s + 2 0.284026 1 O s 16 0.284026 2 O s + 30 0.238097 3 C s 1 -0.133361 1 O s + 15 -0.133361 2 O s 29 -0.126346 3 C s + 33 -0.088664 3 C pz 4 0.079213 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.158928D+00 Symmetry=b2 + MO Center= 1.4D-20, -6.9D-16, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368426 1 O s 20 -0.368426 2 O s + 2 0.326735 1 O s 16 -0.326735 2 O s + 32 -0.221033 3 C py 1 -0.153577 1 O s + 15 0.153577 2 O s 4 0.046246 1 O py + 18 0.046246 2 O py 5 0.042472 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.718407D-01 Symmetry=a1 + MO Center= 5.4D-16, 1.7D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323065 4 C s 48 0.314841 4 C s + 33 0.222665 3 C pz 43 -0.179695 4 C s + 30 0.164003 3 C s 6 -0.135558 1 O s + 20 -0.135558 2 O s 57 0.113805 5 H s + 59 0.113805 6 H s 2 -0.102002 1 O s + + Vector 8 Occ=2.000000D+00 E=-6.258664D-01 Symmetry=a1 + MO Center= 2.1D-32, 1.9D-16, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270441 3 C s 47 -0.230932 4 C pz + 6 -0.205295 1 O s 20 -0.205295 2 O s + 4 0.193505 1 O py 18 -0.193505 2 O py + 48 -0.165359 4 C s 34 0.158275 3 C s + 8 0.148193 1 O py 22 -0.148193 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.344672D-01 Symmetry=a1 + MO Center= -7.6D-16, -6.5D-12, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332170 3 C pz 4 -0.270358 1 O py + 18 0.270358 2 O py 47 -0.258692 4 C pz + 8 -0.201146 1 O py 22 0.201146 2 O py + 51 -0.155890 4 C pz 6 0.121418 1 O s + 20 0.121418 2 O s 57 -0.106311 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.342941D-01 Symmetry=b2 + MO Center= -2.4D-18, 6.5D-12, 1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273404 3 C py 46 0.255087 4 C py + 5 -0.218432 1 O pz 19 0.218432 2 O pz + 9 -0.168654 1 O pz 23 0.168654 2 O pz + 50 0.160979 4 C py 4 -0.157890 1 O py + 18 -0.157890 2 O py 6 0.141955 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.844575D-01 Symmetry=b1 + MO Center= 3.8D-16, -3.2D-15, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321671 1 O px 17 0.321671 2 O px + 31 0.289265 3 C px 7 0.244596 1 O px + 21 0.244596 2 O px 35 0.175841 3 C px + 45 0.125067 4 C px 49 0.094129 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.547592D-01 Symmetry=b2 + MO Center= 6.1D-17, 2.3D-16, 6.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.300783 4 C py 58 -0.239293 5 H s + 60 0.239293 6 H s 32 -0.231471 3 C py + 4 0.210202 1 O py 18 0.210202 2 O py + 57 -0.194768 5 H s 59 0.194768 6 H s + 8 0.167376 1 O py 22 0.167376 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.427569D-01 Symmetry=a1 + MO Center= 2.0D-16, 7.7D-15, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386817 1 O pz 19 0.386817 2 O pz + 9 0.340581 1 O pz 23 0.340581 2 O pz + 48 -0.273273 4 C s 47 0.223558 4 C pz + 33 -0.194131 3 C pz 51 0.134198 4 C pz + 58 0.111383 5 H s 60 0.111383 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.332854D-01 Symmetry=a2 + MO Center= 1.1D-17, 3.2D-15, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428300 1 O px 17 -0.428300 2 O px + 7 0.392495 1 O px 21 -0.392495 2 O px + 38 -0.040696 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.183813D-01 Symmetry=b2 + MO Center= 4.4D-18, -7.6D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318583 1 O py 18 0.318583 2 O py + 5 -0.313000 1 O pz 19 0.313000 2 O pz + 8 0.289798 1 O py 22 0.289798 2 O py + 9 -0.257795 1 O pz 23 0.257795 2 O pz + 36 0.111600 3 C py 46 -0.079498 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.160028D-01 Symmetry=b1 + MO Center= -3.9D-16, -7.9D-16, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547521 4 C px 45 0.439642 4 C px + 3 -0.196275 1 O px 17 -0.196275 2 O px + 7 -0.195175 1 O px 21 -0.195175 2 O px + 31 0.112966 3 C px 35 0.041675 3 C px + 41 -0.038272 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.353356D-01 Symmetry=a1 + MO Center= -1.3D-16, 2.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.953899 4 C s 58 -1.562800 5 H s + 60 -1.562800 6 H s 51 0.960431 4 C pz + 37 0.248092 3 C pz 47 0.193484 4 C pz + 6 0.165617 1 O s 20 0.165617 2 O s + 43 -0.122946 4 C s 44 0.091327 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.548626D-01 Symmetry=b1 + MO Center= -1.3D-16, 1.1D-15, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917836 3 C px 49 -0.613382 4 C px + 31 0.496187 3 C px 7 -0.401466 1 O px + 21 -0.401466 2 O px 3 -0.230006 1 O px + 17 -0.230006 2 O px 45 -0.167485 4 C px + 55 0.036664 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.780315D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.2D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.918469 4 C py 58 1.917003 5 H s + 60 -1.917003 6 H s 36 -0.558164 3 C py + 46 0.327022 4 C py 6 -0.216242 1 O s + 20 0.216242 2 O s 5 0.068733 1 O pz + 19 -0.068733 2 O pz 32 0.068633 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.409252D-01 Symmetry=a1 + MO Center= 1.7D-16, 8.8D-15, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.603598 3 C s 51 2.441650 4 C pz + 48 -2.192375 4 C s 37 0.979625 3 C pz + 6 -0.835614 1 O s 20 -0.835614 2 O s + 8 -0.485545 1 O py 22 0.485545 2 O py + 9 -0.355052 1 O pz 23 -0.355052 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488886D-01 Symmetry=a1 + MO Center= -5.2D-16, -1.0D-14, -7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048875 3 C pz 48 -2.590315 4 C s + 51 1.783864 4 C pz 6 1.370704 1 O s + 20 1.370704 2 O s 8 0.855477 1 O py + 22 -0.855477 2 O py 33 0.278772 3 C pz + 30 0.244069 3 C s 34 -0.244019 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.073687D-01 Symmetry=b2 + MO Center= -5.8D-17, 1.0D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282537 3 C py 6 1.850816 1 O s + 20 -1.850816 2 O s 50 -1.397190 4 C py + 58 -0.834400 5 H s 60 0.834400 6 H s + 9 0.716610 1 O pz 23 -0.716610 2 O pz + 8 0.544600 1 O py 22 0.544600 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.501715D-01 Symmetry=b1 + MO Center= -1.0D-15, 1.2D-16, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880155 3 C px 45 -0.745516 4 C px + 31 -0.732326 3 C px 49 0.494101 4 C px + 3 -0.110202 1 O px 17 -0.110202 2 O px + 7 -0.102391 1 O px 21 -0.102391 2 O px + 55 -0.042037 4 C d 1 41 0.039296 3 C d 1 + + Vector 24 Occ=0.000000D+00 E= 9.184953D-01 Symmetry=a1 + MO Center= 1.7D-15, 2.6D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.665932 3 C pz 48 -1.455844 4 C s + 30 0.773536 3 C s 33 -0.605509 3 C pz + 6 0.492978 1 O s 20 0.492978 2 O s + 47 0.356702 4 C pz 34 -0.329309 3 C s + 57 0.230932 5 H s 59 0.230932 6 H s + + Vector 25 Occ=0.000000D+00 E= 9.377667D-01 Symmetry=a1 + MO Center= 6.5D-16, 5.1D-17, 9.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.560646 3 C pz 34 0.957750 3 C s + 44 -0.778928 4 C s 51 0.744001 4 C pz + 30 -0.660198 3 C s 33 -0.544857 3 C pz + 57 -0.464510 5 H s 59 -0.464510 6 H s + 48 0.343426 4 C s 6 0.256778 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.395150D-01 Symmetry=b1 + MO Center= -7.0D-16, 8.3D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.248688 3 C px 49 -1.168515 4 C px + 45 0.826573 4 C px 31 -0.743931 3 C px + 7 -0.132323 1 O px 21 -0.132323 2 O px + 3 -0.074173 1 O px 17 -0.074173 2 O px + 41 -0.057041 3 C d 1 10 -0.040742 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.708545D-01 Symmetry=b2 + MO Center= 4.7D-17, -9.1D-15, -1.4D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.033007 3 C py 36 -0.870950 3 C py + 50 -0.597465 4 C py 58 -0.446560 5 H s + 60 0.446560 6 H s 6 -0.286451 1 O s + 20 0.286451 2 O s 46 0.220887 4 C py + 4 0.194190 1 O py 18 0.194190 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.987967D-01 Symmetry=a1 + MO Center= -1.0D-16, -5.4D-15, 3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.925318 3 C s 37 0.906854 3 C pz + 48 -0.791148 4 C s 47 0.786746 4 C pz + 30 -0.601681 3 C s 33 0.489007 3 C pz + 44 -0.414509 4 C s 51 -0.230296 4 C pz + 8 0.227004 1 O py 22 -0.227004 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.121670D+00 Symmetry=b2 + MO Center= -6.4D-17, -7.6D-15, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.844709 4 C py 36 2.751775 3 C py + 6 1.253629 1 O s 20 -1.253629 2 O s + 58 -0.988072 5 H s 60 0.988072 6 H s + 46 0.666738 4 C py 9 0.649285 1 O pz + 23 -0.649285 2 O pz 8 0.580418 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.232306D+00 Symmetry=b2 + MO Center= -7.4D-18, 4.0D-14, 9.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.194227 4 C py 58 1.471454 5 H s + 60 -1.471454 6 H s 46 -0.991248 4 C py + 36 -0.778288 3 C py 8 0.429822 1 O py + 22 0.429822 2 O py 57 -0.383270 5 H s + 59 0.383270 6 H s 32 0.323319 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.250481D+00 Symmetry=a1 + MO Center= -9.1D-16, -2.8D-15, -6.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.131809 4 C s 34 1.070677 3 C s + 8 -0.875794 1 O py 22 0.875794 2 O py + 4 0.583386 1 O py 18 -0.583386 2 O py + 44 0.538305 4 C s 58 0.377081 5 H s + 60 0.377081 6 H s 9 -0.367796 1 O pz + + Vector 32 Occ=0.000000D+00 E= 1.288534D+00 Symmetry=a1 + MO Center= 2.1D-16, -2.5D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.996557 3 C s 51 1.702010 4 C pz + 37 1.214701 3 C pz 58 -0.984333 5 H s + 60 -0.984333 6 H s 30 -0.725572 3 C s + 47 -0.669075 4 C pz 57 0.645372 5 H s + 59 0.645372 6 H s 48 -0.641949 4 C s + + Vector 33 Occ=0.000000D+00 E= 1.331127D+00 Symmetry=a1 + MO Center= 5.4D-16, -5.4D-15, 2.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.004080 4 C s 34 -3.052640 3 C s + 44 -1.533659 4 C s 51 -0.984439 4 C pz + 37 -0.960448 3 C pz 30 0.920398 3 C s + 58 -0.536683 5 H s 60 -0.536683 6 H s + 9 -0.388719 1 O pz 23 -0.388719 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.334932D+00 Symmetry=a2 + MO Center= 2.2D-21, -1.1D-15, -7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.774365 1 O px 21 -0.774365 2 O px + 3 -0.695389 1 O px 17 0.695389 2 O px + 38 0.062585 3 C d -2 10 -0.045595 1 O d -2 + 24 -0.045595 2 O d -2 52 -0.044443 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.413744D+00 Symmetry=b2 + MO Center= 4.1D-17, 4.4D-14, -3.9D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.249831 3 C py 8 -0.665221 1 O py + 22 -0.665221 2 O py 9 0.499444 1 O pz + 23 -0.499444 2 O pz 4 0.490549 1 O py + 18 0.490549 2 O py 50 -0.467156 4 C py + 6 0.445858 1 O s 20 -0.445858 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.415958D+00 Symmetry=b1 + MO Center= 1.6D-16, 6.5D-16, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984995 1 O px 21 0.984995 2 O px + 35 -0.987078 3 C px 3 -0.686025 1 O px + 17 -0.686025 2 O px 49 0.263016 4 C px + 31 0.235913 3 C px 55 -0.051481 4 C d 1 + 13 0.044621 1 O d 1 27 0.044621 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.447654D+00 Symmetry=a1 + MO Center= 1.3D-16, -1.1D-14, 9.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.062937 4 C s 34 -4.035991 3 C s + 37 -3.109762 3 C pz 51 -1.258398 4 C pz + 44 -1.039834 4 C s 9 1.008978 1 O pz + 23 1.008978 2 O pz 30 0.877534 3 C s + 58 -0.557438 5 H s 60 -0.557438 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.507554D+00 Symmetry=b2 + MO Center= 2.3D-17, -3.3D-14, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.790214 4 C py 36 -1.314027 3 C py + 57 0.588041 5 H s 59 -0.588041 6 H s + 5 -0.549791 1 O pz 19 0.549791 2 O pz + 9 0.530987 1 O pz 23 -0.530987 2 O pz + 6 -0.497257 1 O s 20 0.497257 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.742688D+00 Symmetry=b1 + MO Center= 3.6D-17, 7.6D-14, 2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.600408 3 C d 1 55 -0.475267 4 C d 1 + 10 0.264860 1 O d -2 24 -0.264860 2 O d -2 + 35 0.199315 3 C px 45 0.168130 4 C px + 7 -0.150327 1 O px 21 -0.150327 2 O px + 49 -0.074688 4 C px 31 -0.052309 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.789712D+00 Symmetry=a2 + MO Center= -3.6D-22, -2.5D-14, -2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.606006 3 C d -2 13 0.281456 1 O d 1 + 27 -0.281456 2 O d 1 52 0.271741 4 C d -2 + 10 -0.252351 1 O d -2 24 -0.252351 2 O d -2 + 7 0.087283 1 O px 21 -0.087283 2 O px + 3 0.085022 1 O px 17 -0.085022 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.953388D+00 Symmetry=a1 + MO Center= -8.6D-18, 2.9D-14, -4.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.917052 3 C pz 6 2.421633 1 O s + 20 2.421633 2 O s 48 -2.019334 4 C s + 51 1.156263 4 C pz 2 -1.111985 1 O s + 16 -1.111985 2 O s 8 0.975853 1 O py + 22 -0.975853 2 O py 30 -0.420151 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096200D+00 Symmetry=a2 + MO Center= -2.3D-23, 7.7D-15, 1.1D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.951342 4 C d -2 10 0.146009 1 O d -2 + 24 0.146009 2 O d -2 13 -0.126803 1 O d 1 + 27 0.126803 2 O d 1 38 -0.090765 3 C d -2 + 3 -0.065578 1 O px 17 0.065578 2 O px + 7 0.054101 1 O px 21 -0.054101 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.184208D+00 Symmetry=b2 + MO Center= -2.0D-17, 6.2D-13, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.968484 3 C py 6 1.773976 1 O s + 20 -1.773976 2 O s 2 -0.523450 1 O s + 16 0.523450 2 O s 9 0.462622 1 O pz + 23 -0.462622 2 O pz 12 0.455525 1 O d 0 + 26 -0.455525 2 O d 0 39 -0.450861 3 C d -1 + + Vector 44 Occ=0.000000D+00 E= 2.191674D+00 Symmetry=a1 + MO Center= 6.2D-17, -4.6D-13, -2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.851527 3 C s 48 -1.551163 4 C s + 37 0.951255 3 C pz 6 -0.914024 1 O s + 20 -0.914024 2 O s 30 -0.588716 3 C s + 51 0.479379 4 C pz 14 -0.445935 1 O d 2 + 28 -0.445935 2 O d 2 2 0.437946 1 O s + + Vector 45 Occ=0.000000D+00 E= 2.211932D+00 Symmetry=b1 + MO Center= -7.5D-18, 1.2D-12, -4.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.615235 1 O d 1 27 0.615235 2 O d 1 + 55 0.363194 4 C d 1 10 0.242502 1 O d -2 + 24 -0.242502 2 O d -2 49 0.146060 4 C px + 35 -0.090716 3 C px 45 -0.069872 4 C px + 3 0.027940 1 O px 17 0.027940 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.239530D+00 Symmetry=a2 + MO Center= -1.6D-22, -1.2D-12, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.513793 1 O d 1 27 -0.513793 2 O d 1 + 10 0.487085 1 O d -2 24 0.487085 2 O d -2 + 7 0.056028 1 O px 21 -0.056028 2 O px + 3 -0.048065 1 O px 17 0.048065 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.259712D+00 Symmetry=a1 + MO Center= 9.1D-17, 8.0D-13, -2.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.003797 3 C pz 6 1.478167 1 O s + 20 1.478167 2 O s 34 -1.128551 3 C s + 48 -0.995916 4 C s 8 0.570246 1 O py + 22 -0.570246 2 O py 42 0.556165 3 C d 2 + 12 -0.399046 1 O d 0 26 -0.399046 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.273077D+00 Symmetry=b2 + MO Center= -2.1D-17, -8.7D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.490435 3 C py 6 2.928886 1 O s + 20 -2.928886 2 O s 50 -1.962151 4 C py + 2 -1.019978 1 O s 16 1.019978 2 O s + 58 -0.676018 5 H s 60 0.676018 6 H s + 8 0.647635 1 O py 22 0.647635 2 O py + + Vector 49 Occ=0.000000D+00 E= 2.425055D+00 Symmetry=b2 + MO Center= -7.9D-18, -2.6D-14, -4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.019883 3 C py 6 0.528402 1 O s + 20 -0.528402 2 O s 14 0.435085 1 O d 2 + 28 -0.435085 2 O d 2 39 -0.408346 3 C d -1 + 11 0.384893 1 O d -1 25 0.384893 2 O d -1 + 4 0.340156 1 O py 18 0.340156 2 O py + + Vector 50 Occ=0.000000D+00 E= 2.470215D+00 Symmetry=a1 + MO Center= -8.8D-18, -5.7D-14, 4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.989398 4 C s 56 -0.668759 4 C d 2 + 44 -0.487186 4 C s 57 -0.346111 5 H s + 59 -0.346111 6 H s 12 -0.344181 1 O d 0 + 26 -0.344181 2 O d 0 42 -0.330761 3 C d 2 + 54 0.309470 4 C d 0 51 -0.289621 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.524744D+00 Symmetry=b1 + MO Center= 9.4D-24, -1.5D-14, 1.3D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.707174 4 C d 1 35 -0.593035 3 C px + 10 0.450530 1 O d -2 24 -0.450530 2 O d -2 + 13 -0.367687 1 O d 1 27 -0.367687 2 O d 1 + 7 0.338788 1 O px 21 0.338788 2 O px + 31 -0.303920 3 C px 49 0.289928 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552959D+00 Symmetry=b2 + MO Center= 4.2D-18, -6.8D-15, 6.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.891628 3 C py 6 1.408684 1 O s + 20 -1.408684 2 O s 50 -1.255634 4 C py + 53 -0.753648 4 C d -1 57 -0.641922 5 H s + 59 0.641922 6 H s 2 -0.503558 1 O s + 16 0.503558 2 O s 9 0.463879 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.660567D+00 Symmetry=a1 + MO Center= 8.9D-18, -2.5D-14, 7.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.680345 4 C d 2 54 0.605054 4 C d 0 + 51 -0.505073 4 C pz 33 -0.444539 3 C pz + 30 -0.421439 3 C s 42 -0.409493 3 C d 2 + 57 0.398633 5 H s 59 0.398633 6 H s + 37 -0.353426 3 C pz 6 -0.270041 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.914223D+00 Symmetry=a1 + MO Center= -7.7D-17, -4.9D-16, 4.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.050036 4 C s 34 -2.469640 3 C s + 37 -2.010730 3 C pz 51 -1.374915 4 C pz + 54 0.860962 4 C d 0 33 -0.614111 3 C pz + 42 0.587117 3 C d 2 6 -0.451274 1 O s + 20 -0.451274 2 O s 40 -0.419460 3 C d 0 + + Vector 55 Occ=0.000000D+00 E= 2.988236D+00 Symmetry=b1 + MO Center= -5.7D-17, -3.3D-14, -3.7D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.955758 3 C d 1 55 0.557729 4 C d 1 + 10 -0.527232 1 O d -2 24 0.527232 2 O d -2 + 7 -0.215812 1 O px 21 -0.215812 2 O px + 35 0.160635 3 C px 31 0.116897 3 C px + 45 0.112183 4 C px 13 0.073461 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.062160D+00 Symmetry=a2 + MO Center= -7.3D-25, 9.5D-15, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.006499 3 C d -2 10 0.514918 1 O d -2 + 24 0.514918 2 O d -2 13 -0.438635 1 O d 1 + 27 0.438635 2 O d 1 7 0.235803 1 O px + 21 -0.235803 2 O px 52 -0.153835 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.237433D+00 Symmetry=b2 + MO Center= 1.8D-19, 8.7D-14, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.339614 1 O s 20 -2.339614 2 O s + 36 1.899348 3 C py 32 1.049384 3 C py + 2 -0.874785 1 O s 8 0.876936 1 O py + 16 0.874785 2 O s 22 0.876936 2 O py + 9 0.819782 1 O pz 23 -0.819782 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.319000D+00 Symmetry=a1 + MO Center= -7.8D-19, -2.1D-13, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.391008 3 C s 6 -2.151031 1 O s + 20 -2.151031 2 O s 30 1.423537 3 C s + 8 -1.131586 1 O py 22 1.131586 2 O py + 37 -0.854692 3 C pz 14 0.647294 1 O d 2 + 28 0.647294 2 O d 2 11 -0.631168 1 O d -1 + + Vector 59 Occ=0.000000D+00 E= 3.516161D+00 Symmetry=b2 + MO Center= -5.7D-20, 9.7D-14, 1.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.338788 1 O s 20 -1.338788 2 O s + 39 -1.264539 3 C d -1 36 0.933819 3 C py + 32 0.870699 3 C py 8 0.689244 1 O py + 22 0.689244 2 O py 53 -0.637624 4 C d -1 + 14 -0.531743 1 O d 2 28 0.531743 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.568913D+00 Symmetry=a1 + MO Center= -4.4D-18, 4.1D-15, -2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.133561 3 C d 0 42 0.679570 3 C d 2 + 37 -0.592964 3 C pz 11 0.558229 1 O d -1 + 25 -0.558229 2 O d -1 54 -0.540171 4 C d 0 + 33 0.496599 3 C pz 48 0.461340 4 C s + 12 0.417962 1 O d 0 26 0.417962 2 O d 0 + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11516972 + + moments of inertia (a.u.) + ------------------ + 306.739033945407 0.000000000000 0.000000000000 + 0.000000000000 158.959317480508 0.000000000000 + 0.000000000000 0.000000000000 147.779716464900 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.703127 0.254541 0.254541 0.194045 + + 2 2 0 0 -20.962890 -10.481445 -10.481445 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -28.563407 -52.759845 -52.759845 76.956283 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.048139 -60.280030 -60.280030 92.511922 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.757049 mode=downhill + new step= 1.16 predicted energy= -226.757338 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11156211 -0.70485110 + 2 o 8.0000 0.00000000 1.11156211 -0.70485110 + 3 c 6.0000 0.00000000 0.00000000 -0.06313306 + 4 c 6.0000 0.00000000 0.00000000 1.33241349 + 5 h 1.0000 0.00000000 -0.92674116 1.88946075 + 6 h 1.0000 0.00000000 0.92674116 1.88946075 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.2726625237 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2210722223 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10054781 -1.33197545 1.720 + 2 0.00000000 2.10054781 -1.33197545 1.720 + 3 0.00000000 0.00000000 -0.11930419 2.000 + 4 0.00000000 0.00000000 2.51789640 2.000 + 5 0.00000000 -1.75128685 3.57056308 1.300 + 6 0.00000000 1.75128685 3.57056308 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 87.626 angstrom**2 + molecular volume = 68.428 angstrom**3 + G(cav/disp) = 1.298 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25679184 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7569453753 -3.32D+02 6.58D-04 1.59D-03 4.2 + d= 0,ls=0.0,diis 2 -226.7572116079 -2.66D-04 2.41D-04 1.51D-04 4.4 + d= 0,ls=0.0,diis 3 -226.7572421352 -3.05D-05 9.52D-05 4.49D-05 4.6 + d= 0,ls=0.0,diis 4 -226.7572486950 -6.56D-06 4.68D-05 2.02D-06 4.8 + d= 0,ls=0.0,diis 5 -226.7572495775 -8.82D-07 1.84D-05 3.40D-07 5.0 + d= 0,ls=0.0,diis 6 -226.7572496612 -8.37D-08 8.35D-06 4.85D-08 5.2 + + + Total DFT energy = -226.757249661186 + One electron energy = -549.333250178594 + Coulomb energy = 232.548048045656 + Exchange-Corr. energy = -28.180209430108 + Nuclear repulsion energy = 105.272662523662 + + COSMO energy = 12.935499378198 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.3s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757249661186 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040390D+01 Symmetry=b2 + MO Center= -3.4D-32, 3.7D-11, -7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704195 1 O s 15 -0.704195 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040384D+01 Symmetry=a1 + MO Center= 3.6D-19, -3.7D-11, -7.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704175 1 O s 15 0.704175 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124111D+01 Symmetry=a1 + MO Center= 3.6D-18, -2.3D-17, -6.3D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996217 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.108882D+01 Symmetry=a1 + MO Center= 1.3D-18, 3.4D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996064 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.276592D+00 Symmetry=a1 + MO Center= 4.8D-16, 1.4D-14, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296112 1 O s 20 0.296112 2 O s + 2 0.283971 1 O s 16 0.283971 2 O s + 30 0.240088 3 C s 1 -0.133336 1 O s + 15 -0.133336 2 O s 29 -0.127550 3 C s + 33 -0.089962 3 C pz 4 0.080973 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.165394D+00 Symmetry=b2 + MO Center= -2.2D-19, -1.5D-14, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365766 1 O s 20 -0.365766 2 O s + 2 0.326083 1 O s 16 -0.326083 2 O s + 32 -0.226216 3 C py 1 -0.153360 1 O s + 15 0.153360 2 O s 4 0.048567 1 O py + 18 0.048567 2 O py 5 0.043189 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.668807D-01 Symmetry=a1 + MO Center= -3.6D-16, -1.4D-15, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322725 4 C s 48 0.315707 4 C s + 33 0.221276 3 C pz 43 -0.179520 4 C s + 30 0.161076 3 C s 6 -0.134675 1 O s + 20 -0.134675 2 O s 57 0.114645 5 H s + 59 0.114645 6 H s 2 -0.100792 1 O s + + Vector 8 Occ=2.000000D+00 E=-6.258655D-01 Symmetry=a1 + MO Center= -4.1D-16, 1.1D-14, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270068 3 C s 47 -0.222356 4 C pz + 6 -0.209663 1 O s 20 -0.209663 2 O s + 4 0.201566 1 O py 18 -0.201566 2 O py + 48 -0.162370 4 C s 8 0.153637 1 O py + 22 -0.153637 2 O py 34 0.154169 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.361981D-01 Symmetry=a1 + MO Center= -2.4D-15, 7.7D-13, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330040 3 C pz 4 -0.265516 1 O py + 18 0.265516 2 O py 47 -0.259379 4 C pz + 8 -0.196189 1 O py 22 0.196189 2 O py + 51 -0.153994 4 C pz 6 0.117340 1 O s + 20 0.117340 2 O s 57 -0.108346 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.349720D-01 Symmetry=b2 + MO Center= -3.7D-28, -7.8D-13, 7.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283245 3 C py 46 0.238342 4 C py + 5 -0.225237 1 O pz 19 0.225237 2 O pz + 9 -0.173792 1 O pz 23 0.173792 2 O pz + 4 -0.170638 1 O py 18 -0.170638 2 O py + 50 0.154714 4 C py 6 0.145742 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.880244D-01 Symmetry=b1 + MO Center= 1.8D-15, 6.9D-15, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323073 1 O px 17 0.323073 2 O px + 31 0.290430 3 C px 7 0.244642 1 O px + 21 0.244642 2 O px 35 0.173942 3 C px + 45 0.120590 4 C px 49 0.090859 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.564385D-01 Symmetry=b2 + MO Center= -3.2D-30, -9.4D-15, 7.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311240 4 C py 58 -0.245460 5 H s + 60 0.245460 6 H s 32 -0.218682 3 C py + 4 0.207001 1 O py 18 0.207001 2 O py + 57 -0.200408 5 H s 59 0.200408 6 H s + 8 0.164253 1 O py 22 0.164253 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.411654D-01 Symmetry=a1 + MO Center= -2.8D-17, -2.6D-18, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385810 1 O pz 19 0.385810 2 O pz + 9 0.339357 1 O pz 23 0.339357 2 O pz + 48 -0.276499 4 C s 47 0.229974 4 C pz + 33 -0.197312 3 C pz 51 0.138878 4 C pz + 58 0.114182 5 H s 60 0.114182 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352522D-01 Symmetry=a2 + MO Center= 1.4D-16, -1.2D-14, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428460 1 O px 17 -0.428460 2 O px + 7 0.391965 1 O px 21 -0.391965 2 O px + 38 -0.041554 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.210588D-01 Symmetry=b2 + MO Center= -1.8D-16, 5.1D-15, -5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.317450 1 O pz 19 0.317450 2 O pz + 4 0.313165 1 O py 18 0.313165 2 O py + 8 0.283950 1 O py 22 0.283950 2 O py + 9 -0.261961 1 O pz 23 0.261961 2 O pz + 36 0.108893 3 C py 46 -0.083518 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.132660D-01 Symmetry=b1 + MO Center= 1.0D-15, 4.6D-15, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.553835 4 C px 45 0.441480 4 C px + 3 -0.191934 1 O px 7 -0.191061 1 O px + 17 -0.191934 2 O px 21 -0.191061 2 O px + 31 0.108445 3 C px 35 0.040938 3 C px + 41 -0.037769 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.358477D-01 Symmetry=a1 + MO Center= -3.1D-16, -3.5D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.957693 4 C s 58 -1.561594 5 H s + 60 -1.561594 6 H s 51 0.959447 4 C pz + 37 0.249090 3 C pz 47 0.193267 4 C pz + 6 0.171856 1 O s 20 0.171856 2 O s + 43 -0.123184 4 C s 44 0.090636 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.574725D-01 Symmetry=b1 + MO Center= 4.4D-16, 1.6D-15, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922161 3 C px 49 -0.602878 4 C px + 31 0.496806 3 C px 7 -0.408908 1 O px + 21 -0.408908 2 O px 3 -0.233130 1 O px + 17 -0.233130 2 O px 45 -0.163855 4 C px + 55 0.036384 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.798541D-01 Symmetry=b2 + MO Center= 1.3D-17, 3.3D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.920239 4 C py 58 1.917117 5 H s + 60 -1.917117 6 H s 36 -0.573845 3 C py + 46 0.328447 4 C py 6 -0.228668 1 O s + 20 0.228668 2 O s 5 0.067006 1 O pz + 19 -0.067006 2 O pz 32 0.061947 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.413981D-01 Symmetry=a1 + MO Center= 1.4D-16, -8.2D-16, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.605825 3 C s 51 2.392037 4 C pz + 48 -2.099743 4 C s 37 0.911730 3 C pz + 6 -0.883370 1 O s 20 -0.883370 2 O s + 8 -0.509432 1 O py 22 0.509432 2 O py + 9 -0.350265 1 O pz 23 -0.350265 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.475244D-01 Symmetry=a1 + MO Center= -1.2D-16, 3.0D-16, -7.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.033944 3 C pz 48 -2.566245 4 C s + 51 1.790818 4 C pz 6 1.357532 1 O s + 20 1.357532 2 O s 8 0.843960 1 O py + 22 -0.843960 2 O py 33 0.279709 3 C pz + 30 0.238894 3 C s 34 -0.233573 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.106590D-01 Symmetry=b2 + MO Center= 1.1D-17, 2.7D-15, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.356796 3 C py 6 1.913346 1 O s + 20 -1.913346 2 O s 50 -1.378467 4 C py + 58 -0.814399 5 H s 60 0.814399 6 H s + 9 0.718100 1 O pz 23 -0.718100 2 O pz + 8 0.556048 1 O py 22 0.556048 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.511719D-01 Symmetry=b1 + MO Center= -2.7D-16, 1.0D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.914130 3 C px 31 -0.752748 3 C px + 45 -0.723854 4 C px 49 0.462359 4 C px + 3 -0.111340 1 O px 17 -0.111340 2 O px + 7 -0.105252 1 O px 21 -0.105252 2 O px + 55 -0.040850 4 C d 1 10 -0.038765 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.241278D-01 Symmetry=a1 + MO Center= -2.9D-13, 2.7D-14, -2.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.690499 3 C pz 48 -1.442246 4 C s + 30 0.729831 3 C s 33 -0.624510 3 C pz + 6 0.467070 1 O s 20 0.467070 2 O s + 47 0.364507 4 C pz 34 -0.225527 3 C s + 5 -0.221066 1 O pz 19 -0.221066 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.374614D-01 Symmetry=a1 + MO Center= 6.1D-12, 4.5D-15, 1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.438302 3 C pz 34 0.960567 3 C s + 51 0.788017 4 C pz 44 -0.742507 4 C s + 30 -0.655735 3 C s 33 -0.560104 3 C pz + 57 -0.481284 5 H s 59 -0.481284 6 H s + 48 0.416362 4 C s 6 0.212106 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.379189D-01 Symmetry=b1 + MO Center= -5.8D-12, 4.6D-16, 8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.220712 3 C px 49 -1.177530 4 C px + 45 0.846964 4 C px 31 -0.719786 3 C px + 7 -0.129725 1 O px 21 -0.129725 2 O px + 3 -0.070148 1 O px 17 -0.070148 2 O px + 41 -0.056503 3 C d 1 10 -0.040536 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.792502D-01 Symmetry=b2 + MO Center= 1.4D-17, 6.2D-16, -3.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.034681 3 C py 36 -0.769549 3 C py + 50 -0.645488 4 C py 58 -0.457555 5 H s + 60 0.457555 6 H s 46 0.232923 4 C py + 6 -0.230998 1 O s 20 0.230998 2 O s + 8 0.209425 1 O py 22 0.209425 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.977543D-01 Symmetry=a1 + MO Center= -1.7D-15, -1.8D-14, 3.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.928229 3 C pz 34 0.880527 3 C s + 47 0.782100 4 C pz 30 -0.645775 3 C s + 48 -0.641626 4 C s 44 -0.482168 4 C s + 33 0.454747 3 C pz 51 -0.242045 4 C pz + 8 0.235924 1 O py 22 -0.235924 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.118945D+00 Symmetry=b2 + MO Center= -7.7D-18, -8.0D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.764012 3 C py 50 -2.770875 4 C py + 6 1.282083 1 O s 20 -1.282083 2 O s + 58 -0.936690 5 H s 60 0.936690 6 H s + 9 0.640492 1 O pz 23 -0.640492 2 O pz + 46 0.643409 4 C py 8 0.580001 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231732D+00 Symmetry=b2 + MO Center= -1.7D-18, -6.9D-16, 9.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.235131 4 C py 58 1.482597 5 H s + 60 -1.482597 6 H s 46 -0.997793 4 C py + 36 -0.823227 3 C py 8 0.433548 1 O py + 22 0.433548 2 O py 57 -0.372900 5 H s + 59 0.372900 6 H s 32 0.322822 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.245843D+00 Symmetry=a1 + MO Center= -4.9D-16, 2.6D-14, -6.6D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.089350 3 C s 48 -1.038317 4 C s + 8 -0.892965 1 O py 22 0.892965 2 O py + 4 0.583857 1 O py 18 -0.583857 2 O py + 44 0.488834 4 C s 9 -0.387172 1 O pz + 23 -0.387172 2 O pz 30 0.380128 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.287870D+00 Symmetry=a1 + MO Center= -5.0D-16, -7.1D-15, 1.3D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.124124 3 C s 51 1.737256 4 C pz + 37 1.278648 3 C pz 58 -0.956360 5 H s + 60 -0.956360 6 H s 48 -0.823948 4 C s + 30 -0.781311 3 C s 47 -0.666260 4 C pz + 57 0.649025 5 H s 59 0.649025 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.329081D+00 Symmetry=a1 + MO Center= -4.8D-16, 6.4D-15, 3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.086742 4 C s 34 -3.009491 3 C s + 44 -1.591328 4 C s 37 -0.960472 3 C pz + 51 -0.920769 4 C pz 30 0.907262 3 C s + 58 -0.600040 5 H s 60 -0.600040 6 H s + 9 -0.367601 1 O pz 23 -0.367601 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332881D+00 Symmetry=a2 + MO Center= -1.1D-22, -3.8D-17, -7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776375 1 O px 21 -0.776375 2 O px + 3 -0.693995 1 O px 17 0.693995 2 O px + 38 0.070719 3 C d -2 10 -0.046106 1 O d -2 + 24 -0.046106 2 O d -2 52 -0.044031 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408923D+00 Symmetry=b2 + MO Center= 5.7D-18, 4.8D-14, -3.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.205699 3 C py 8 -0.665561 1 O py + 22 -0.665561 2 O py 9 0.493715 1 O pz + 23 -0.493715 2 O pz 4 0.486754 1 O py + 18 0.486754 2 O py 6 0.430293 1 O s + 20 -0.430293 2 O s 50 -0.400317 4 C py + + Vector 36 Occ=0.000000D+00 E= 1.417613D+00 Symmetry=b1 + MO Center= 5.3D-16, 2.8D-16, -6.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.997235 3 C px 7 0.991809 1 O px + 21 0.991809 2 O px 3 -0.686153 1 O px + 17 -0.686153 2 O px 49 0.260489 4 C px + 31 0.236784 3 C px 55 -0.050369 4 C d 1 + 13 0.044390 1 O d 1 27 0.044390 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.444832D+00 Symmetry=a1 + MO Center= 2.5D-16, -6.3D-14, 6.2D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.840381 4 C s 34 -3.815607 3 C s + 37 -3.012445 3 C pz 51 -1.150206 4 C pz + 9 1.021672 1 O pz 23 1.021672 2 O pz + 44 -0.998391 4 C s 30 0.833038 3 C s + 58 -0.563030 5 H s 60 -0.563030 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.508802D+00 Symmetry=b2 + MO Center= -1.1D-19, -2.2D-15, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.773128 4 C py 36 -1.319450 3 C py + 57 0.587588 5 H s 59 -0.587588 6 H s + 5 -0.551541 1 O pz 19 0.551541 2 O pz + 9 0.534294 1 O pz 23 -0.534294 2 O pz + 6 -0.512147 1 O s 20 0.512147 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.742315D+00 Symmetry=b1 + MO Center= 2.3D-16, 7.1D-14, 2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.602880 3 C d 1 55 -0.474765 4 C d 1 + 10 0.262927 1 O d -2 24 -0.262927 2 O d -2 + 35 0.203902 3 C px 45 0.161947 4 C px + 7 -0.150274 1 O px 21 -0.150274 2 O px + 49 -0.070289 4 C px 31 -0.056612 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792499D+00 Symmetry=a2 + MO Center= -8.8D-22, -1.7D-14, -2.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.601999 3 C d -2 13 0.281242 1 O d 1 + 27 -0.281242 2 O d 1 52 0.266450 4 C d -2 + 10 -0.255199 1 O d -2 24 -0.255199 2 O d -2 + 3 0.094001 1 O px 17 -0.094001 2 O px + 7 0.081058 1 O px 21 -0.081058 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.957039D+00 Symmetry=a1 + MO Center= 1.1D-17, 5.5D-14, -5.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.908697 3 C pz 6 2.447411 1 O s + 20 2.447411 2 O s 48 -1.974696 4 C s + 51 1.127265 4 C pz 2 -1.113280 1 O s + 16 -1.113280 2 O s 8 0.985902 1 O py + 22 -0.985902 2 O py 34 -0.498967 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.098859D+00 Symmetry=a2 + MO Center= 1.8D-22, 8.3D-15, 1.1D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.953521 4 C d -2 10 0.145939 1 O d -2 + 24 0.145939 2 O d -2 13 -0.119446 1 O d 1 + 27 0.119446 2 O d 1 38 -0.087556 3 C d -2 + 3 -0.066971 1 O px 17 0.066971 2 O px + 7 0.056171 1 O px 21 -0.056171 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.181252D+00 Symmetry=b2 + MO Center= -1.0D-17, 6.4D-13, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.934775 3 C py 6 1.766575 1 O s + 20 -1.766575 2 O s 2 -0.513910 1 O s + 16 0.513910 2 O s 12 0.463051 1 O d 0 + 26 -0.463051 2 O d 0 9 0.457034 1 O pz + 23 -0.457034 2 O pz 39 -0.447713 3 C d -1 + + Vector 44 Occ=0.000000D+00 E= 2.189211D+00 Symmetry=a1 + MO Center= -2.7D-17, -5.4D-13, -2.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.946142 3 C s 48 -1.468248 4 C s + 6 -1.053685 1 O s 20 -1.053685 2 O s + 37 0.805249 3 C pz 30 -0.583477 3 C s + 2 0.471660 1 O s 16 0.471660 2 O s + 51 0.458032 4 C pz 14 -0.439036 1 O d 2 + + Vector 45 Occ=0.000000D+00 E= 2.211171D+00 Symmetry=b1 + MO Center= -5.2D-19, 1.3D-12, -4.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.616538 1 O d 1 27 0.616538 2 O d 1 + 55 0.374458 4 C d 1 10 0.230717 1 O d -2 + 24 -0.230717 2 O d -2 49 0.149489 4 C px + 35 -0.096336 3 C px 45 -0.071858 4 C px + 3 0.027914 1 O px 17 0.027914 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236640D+00 Symmetry=a2 + MO Center= 1.5D-21, -1.4D-12, -7.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.518171 1 O d 1 27 -0.518171 2 O d 1 + 10 0.482335 1 O d -2 24 0.482335 2 O d -2 + 7 0.055814 1 O px 21 -0.055814 2 O px + 3 -0.048081 1 O px 17 0.048081 2 O px + 52 -0.026774 4 C d -2 + + Vector 47 Occ=0.000000D+00 E= 2.264482D+00 Symmetry=a1 + MO Center= -3.0D-16, 3.0D-13, -1.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.925232 3 C pz 6 1.354767 1 O s + 20 1.354767 2 O s 34 -1.003492 3 C s + 48 -0.962270 4 C s 8 0.526027 1 O py + 22 -0.526027 2 O py 42 0.528096 3 C d 2 + 12 -0.400023 1 O d 0 26 -0.400023 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.279994D+00 Symmetry=b2 + MO Center= 1.4D-17, -3.2D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.564757 3 C py 6 3.015720 1 O s + 20 -3.015720 2 O s 50 -1.947736 4 C py + 2 -1.040188 1 O s 16 1.040188 2 O s + 8 0.666138 1 O py 22 0.666138 2 O py + 58 -0.669187 5 H s 60 0.669187 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.420327D+00 Symmetry=b2 + MO Center= 1.4D-17, -2.8D-14, -5.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.144394 3 C py 6 0.637927 1 O s + 20 -0.637927 2 O s 14 0.441494 1 O d 2 + 28 -0.441494 2 O d 2 39 -0.400613 3 C d -1 + 11 0.393047 1 O d -1 25 0.393047 2 O d -1 + 50 -0.391561 4 C py 4 0.340288 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.475507D+00 Symmetry=a1 + MO Center= 9.6D-18, -6.4D-14, 4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.027372 4 C s 56 -0.673553 4 C d 2 + 44 -0.487040 4 C s 57 -0.348197 5 H s + 59 -0.348197 6 H s 12 -0.338882 1 O d 0 + 26 -0.338882 2 O d 0 42 -0.331542 3 C d 2 + 54 0.315257 4 C d 0 51 -0.304085 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.527953D+00 Symmetry=b1 + MO Center= -2.6D-20, -1.8D-14, 1.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.706413 4 C d 1 35 -0.591901 3 C px + 10 0.451902 1 O d -2 24 -0.451902 2 O d -2 + 13 -0.365206 1 O d 1 27 -0.365206 2 O d 1 + 7 0.342287 1 O px 21 0.342287 2 O px + 31 -0.309418 3 C px 49 0.285443 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.560681D+00 Symmetry=b2 + MO Center= -9.3D-18, -4.8D-15, 7.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.834667 3 C py 6 1.382535 1 O s + 20 -1.382535 2 O s 50 -1.207723 4 C py + 53 -0.775955 4 C d -1 57 -0.644307 5 H s + 59 0.644307 6 H s 2 -0.501966 1 O s + 16 0.501966 2 O s 9 0.444213 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.659627D+00 Symmetry=a1 + MO Center= 1.1D-17, -3.0D-14, 7.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.675506 4 C d 2 54 0.600765 4 C d 0 + 51 -0.527539 4 C pz 33 -0.452807 3 C pz + 37 -0.418250 3 C pz 42 -0.412646 3 C d 2 + 57 0.392007 5 H s 59 0.392007 6 H s + 30 -0.386238 3 C s 6 -0.281301 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.918116D+00 Symmetry=a1 + MO Center= 3.8D-17, -1.6D-15, 4.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.972413 4 C s 34 -2.455089 3 C s + 37 -1.954656 3 C pz 51 -1.349649 4 C pz + 54 0.863538 4 C d 0 42 0.605006 3 C d 2 + 33 -0.592589 3 C pz 40 -0.440140 3 C d 0 + 47 -0.415134 4 C pz 6 -0.410686 1 O s + + Vector 55 Occ=0.000000D+00 E= 2.983751D+00 Symmetry=b1 + MO Center= 1.4D-18, -3.0D-14, -5.5D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.950865 3 C d 1 55 0.545450 4 C d 1 + 10 -0.536788 1 O d -2 24 0.536788 2 O d -2 + 7 -0.222099 1 O px 21 -0.222099 2 O px + 35 0.168741 3 C px 31 0.132170 3 C px + 45 0.106632 4 C px 13 0.065254 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.079713D+00 Symmetry=a2 + MO Center= -8.7D-24, 6.7D-15, -3.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.020338 3 C d -2 10 0.524748 1 O d -2 + 24 0.524748 2 O d -2 13 -0.437820 1 O d 1 + 27 0.437820 2 O d 1 7 0.239120 1 O px + 21 -0.239120 2 O px 52 -0.147768 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.253879D+00 Symmetry=b2 + MO Center= 1.7D-20, 2.3D-13, -3.3D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.391920 1 O s 20 -2.391920 2 O s + 36 1.917562 3 C py 32 1.084319 3 C py + 8 0.902386 1 O py 22 0.902386 2 O py + 2 -0.880639 1 O s 16 0.880639 2 O s + 9 0.822993 1 O pz 23 -0.822993 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.326399D+00 Symmetry=a1 + MO Center= -5.4D-18, -3.6D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.352796 3 C s 6 2.188043 1 O s + 20 2.188043 2 O s 30 -1.489055 3 C s + 8 1.158851 1 O py 22 -1.158851 2 O py + 37 0.893242 3 C pz 14 -0.666019 1 O d 2 + 28 -0.666019 2 O d 2 2 -0.631449 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.517303D+00 Symmetry=b2 + MO Center= -3.1D-21, 1.1D-13, 1.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.284396 1 O s 20 -1.284396 2 O s + 39 -1.263301 3 C d -1 32 0.879693 3 C py + 36 0.869032 3 C py 8 0.675186 1 O py + 22 0.675186 2 O py 53 -0.637788 4 C d -1 + 14 -0.534286 1 O d 2 28 0.534286 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.581592D+00 Symmetry=a1 + MO Center= -2.9D-18, 5.8D-16, -2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.130161 3 C d 0 42 0.710191 3 C d 2 + 37 -0.605474 3 C pz 11 0.580569 1 O d -1 + 25 -0.580569 2 O d -1 54 -0.522593 4 C d 0 + 33 0.477887 3 C pz 48 0.468566 4 C s + 9 0.425257 1 O pz 23 0.425257 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11429168 + + moments of inertia (a.u.) + ------------------ + 305.273832237982 0.000000000000 0.000000000000 + 0.000000000000 157.943103878911 0.000000000000 + 0.000000000000 0.000000000000 147.330728359071 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.599232 0.189080 0.189080 0.221072 + + 2 2 0 0 -20.983064 -10.491532 -10.491532 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -28.495362 -52.613095 -52.613095 76.730829 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.138981 -60.073787 -60.073787 92.008594 + + + Parallel integral file used 13 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100548 -1.331975 0.000000 0.004321 0.005750 + 2 o 0.000000 2.100548 -1.331975 -0.000000 -0.004321 0.005750 + 3 c 0.000000 0.000000 -0.119304 0.000000 0.000000 0.003608 + 4 c 0.000000 0.000000 2.517896 0.000000 0.000000 -0.012764 + 5 h 0.000000 -1.751287 3.570563 0.000000 -0.000035 -0.001172 + 6 h 0.000000 1.751287 3.570563 0.000000 0.000035 -0.001172 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.18 | + ---------------------------------------- + | WALL | 0.04 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75724966 -1.5D-02 0.01511 0.00466 0.04482 0.15036 5.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28350 -0.00662 + 2 Stretch 2 3 1.28350 -0.00662 + 3 Stretch 3 4 1.39555 -0.01511 + 4 Stretch 4 5 1.08127 -0.00057 + 5 Stretch 4 6 1.08127 -0.00057 + 6 Bend 1 3 2 120.00330 0.00241 + 7 Bend 1 3 4 119.99835 -0.00121 + 8 Bend 2 3 4 119.99835 -0.00121 + 9 Bend 3 4 5 121.00931 -0.00037 + 10 Bend 3 4 6 121.00931 -0.00037 + 11 Bend 5 4 6 117.98138 0.00074 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10200155 -1.36371244 1.720 + 2 0.00000000 2.10200155 -1.36371244 1.720 + 3 0.00000000 0.00000000 -0.13039328 2.000 + 4 0.00000000 0.00000000 2.53745503 2.000 + 5 0.00000000 -1.74885341 3.59806530 1.300 + 6 0.00000000 1.74885341 3.59806530 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.178 angstrom**2 + molecular volume = 68.531 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 5.5 + Time prior to 1st pass: 5.5 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680040 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7573854487 -3.31D+02 5.35D-04 8.97D-04 5.8 + d= 0,ls=0.0,diis 2 -226.7575205675 -1.35D-04 1.74D-04 6.19D-05 6.0 + d= 0,ls=0.0,diis 3 -226.7575332082 -1.26D-05 4.82D-05 8.78D-06 6.2 + d= 0,ls=0.0,diis 4 -226.7575346500 -1.44D-06 1.64D-05 5.68D-07 6.4 + d= 0,ls=0.0,diis 5 -226.7575347784 -1.28D-07 5.14D-06 8.90D-08 6.6 + + + Total DFT energy = -226.757534778382 + One electron energy = -547.957257957259 + Coulomb energy = 231.832810241120 + Exchange-Corr. energy = -28.159059989972 + Nuclear repulsion energy = 104.602802082971 + + COSMO energy = 12.923170844758 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 1.1s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757534778382 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040589D+01 Symmetry=b2 + MO Center= 1.3D-32, -2.8D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704197 1 O s 15 -0.704197 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040583D+01 Symmetry=a1 + MO Center= 1.5D-18, 2.9D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704178 1 O s 15 0.704178 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124625D+01 Symmetry=a1 + MO Center= 4.7D-18, -4.7D-17, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996231 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109272D+01 Symmetry=a1 + MO Center= -6.2D-18, 9.7D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996077 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.274190D+00 Symmetry=a1 + MO Center= -1.8D-16, 8.2D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297859 1 O s 20 0.297859 2 O s + 2 0.284751 1 O s 16 0.284751 2 O s + 30 0.238385 3 C s 1 -0.133613 1 O s + 15 -0.133613 2 O s 29 -0.126182 3 C s + 33 -0.091202 3 C pz 4 0.080053 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.163249D+00 Symmetry=b2 + MO Center= -4.9D-20, -8.8D-15, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367484 1 O s 20 -0.367484 2 O s + 2 0.326752 1 O s 16 -0.326752 2 O s + 32 -0.223151 3 C py 1 -0.153542 1 O s + 15 0.153542 2 O s 4 0.047129 1 O py + 18 0.047129 2 O py 5 0.042691 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.643549D-01 Symmetry=a1 + MO Center= -8.5D-32, -5.5D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323174 4 C s 48 0.317909 4 C s + 33 0.215908 3 C pz 43 -0.179394 4 C s + 30 0.161242 3 C s 6 -0.132867 1 O s + 20 -0.132867 2 O s 57 0.116058 5 H s + 59 0.116058 6 H s 34 0.100596 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271579D-01 Symmetry=a1 + MO Center= 9.9D-32, 3.6D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272565 3 C s 47 -0.220866 4 C pz + 6 -0.210501 1 O s 20 -0.210501 2 O s + 4 0.199820 1 O py 18 -0.199820 2 O py + 48 -0.161517 4 C s 34 0.158791 3 C s + 8 0.152110 1 O py 22 -0.152110 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.355964D-01 Symmetry=a1 + MO Center= 1.2D-15, 4.3D-15, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330703 3 C pz 4 -0.266522 1 O py + 18 0.266522 2 O py 47 -0.257869 4 C pz + 8 -0.197390 1 O py 22 0.197390 2 O py + 51 -0.152902 4 C pz 6 0.115805 1 O s + 20 0.115805 2 O s 57 -0.107178 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.332550D-01 Symmetry=b2 + MO Center= 3.1D-17, -1.4D-15, 8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283795 3 C py 46 0.238926 4 C py + 5 -0.225570 1 O pz 19 0.225570 2 O pz + 9 -0.174004 1 O pz 23 0.174004 2 O pz + 4 -0.168852 1 O py 18 -0.168852 2 O py + 50 0.154358 4 C py 6 0.145426 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.861095D-01 Symmetry=b1 + MO Center= -1.3D-16, 2.3D-15, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324186 1 O px 17 0.324186 2 O px + 31 0.288851 3 C px 7 0.246149 1 O px + 21 0.246149 2 O px 35 0.175502 3 C px + 45 0.117945 4 C px 49 0.089665 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.567346D-01 Symmetry=b2 + MO Center= -1.7D-16, 3.3D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311899 4 C py 58 -0.243998 5 H s + 60 0.243998 6 H s 32 -0.219085 3 C py + 4 0.203120 1 O py 18 0.203120 2 O py + 57 -0.200376 5 H s 59 0.200376 6 H s + 8 0.161080 1 O py 22 0.161080 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424942D-01 Symmetry=a1 + MO Center= -8.6D-16, 9.3D-16, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384544 1 O pz 19 0.384544 2 O pz + 9 0.339019 1 O pz 23 0.339019 2 O pz + 48 -0.269296 4 C s 47 0.229945 4 C pz + 33 -0.196866 3 C pz 51 0.138440 4 C pz + 58 0.113119 5 H s 60 0.113119 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352382D-01 Symmetry=a2 + MO Center= 1.3D-16, -2.4D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428548 1 O px 17 -0.428548 2 O px + 7 0.392077 1 O px 21 -0.392077 2 O px + 38 -0.041181 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.215813D-01 Symmetry=b2 + MO Center= -4.7D-23, -3.9D-15, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317777 1 O py 18 0.317777 2 O py + 5 -0.314041 1 O pz 19 0.314041 2 O pz + 8 0.287797 1 O py 22 0.287797 2 O py + 9 -0.258530 1 O pz 23 0.258530 2 O pz + 36 0.108227 3 C py 46 -0.079561 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.139785D-01 Symmetry=b1 + MO Center= 8.4D-17, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554486 4 C px 45 0.441795 4 C px + 3 -0.189166 1 O px 7 -0.188691 1 O px + 17 -0.189166 2 O px 21 -0.188691 2 O px + 31 0.107930 3 C px 35 0.044397 3 C px + 41 -0.037282 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.343968D-01 Symmetry=a1 + MO Center= 5.3D-18, -2.7D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969137 4 C s 58 -1.559764 5 H s + 60 -1.559764 6 H s 51 0.951949 4 C pz + 37 0.237754 3 C pz 47 0.189774 4 C pz + 6 0.165287 1 O s 20 0.165287 2 O s + 43 -0.124166 4 C s 44 0.093245 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.517046D-01 Symmetry=b1 + MO Center= 1.6D-15, 1.5D-15, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907522 3 C px 49 -0.587067 4 C px + 31 0.497054 3 C px 7 -0.404449 1 O px + 21 -0.404449 2 O px 3 -0.233320 1 O px + 17 -0.233320 2 O px 45 -0.167572 4 C px + 55 0.036097 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.792408D-01 Symmetry=b2 + MO Center= -8.8D-23, -2.5D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.897080 5 H s 60 -1.897080 6 H s + 50 1.884843 4 C py 36 -0.529101 3 C py + 46 0.328024 4 C py 6 -0.207319 1 O s + 20 0.207319 2 O s 5 0.068655 1 O pz + 19 -0.068655 2 O pz 32 0.064761 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.368485D-01 Symmetry=a1 + MO Center= -1.5D-15, 5.1D-15, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.444633 3 C s 51 2.294146 4 C pz + 48 -1.920833 4 C s 6 -0.887344 1 O s + 20 -0.887344 2 O s 37 0.805778 3 C pz + 8 -0.514928 1 O py 22 0.514928 2 O py + 9 -0.350917 1 O pz 23 -0.350917 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.491365D-01 Symmetry=a1 + MO Center= -6.7D-16, -8.6D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042356 3 C pz 48 -2.524998 4 C s + 51 1.825376 4 C pz 6 1.344176 1 O s + 20 1.344176 2 O s 8 0.838908 1 O py + 22 -0.838908 2 O py 33 0.286742 3 C pz + 30 0.244924 3 C s 34 -0.212657 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.059941D-01 Symmetry=b2 + MO Center= -4.1D-30, -6.4D-15, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.240579 3 C py 6 1.841330 1 O s + 20 -1.841330 2 O s 50 -1.330478 4 C py + 58 -0.818843 5 H s 60 0.818843 6 H s + 9 0.709589 1 O pz 23 -0.709589 2 O pz + 8 0.540060 1 O py 22 0.540060 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519665D-01 Symmetry=b1 + MO Center= 1.8D-16, 1.9D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907467 3 C px 31 -0.758034 3 C px + 45 -0.725016 4 C px 49 0.465796 4 C px + 3 -0.109471 1 O px 17 -0.109471 2 O px + 7 -0.102102 1 O px 21 -0.102102 2 O px + 55 -0.039202 4 C d 1 10 -0.038779 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.202742D-01 Symmetry=a1 + MO Center= -1.6D-15, 2.7D-14, 5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.371669 4 C s 37 1.290139 3 C pz + 30 0.871150 3 C s 34 -0.620004 3 C s + 33 -0.481966 3 C pz 6 0.444692 1 O s + 20 0.444692 2 O s 51 -0.435530 4 C pz + 47 0.395468 4 C pz 57 0.311611 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352502D-01 Symmetry=a1 + MO Center= -2.2D-14, -1.5D-15, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.683374 3 C pz 34 0.822403 3 C s + 51 0.789412 4 C pz 33 -0.723876 3 C pz + 44 -0.657252 4 C s 57 -0.434891 5 H s + 59 -0.434891 6 H s 30 -0.418107 3 C s + 6 0.298330 1 O s 20 0.298330 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366177D-01 Symmetry=b1 + MO Center= 2.4D-14, 3.4D-16, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213558 3 C px 49 -1.172342 4 C px + 45 0.847008 4 C px 31 -0.717780 3 C px + 7 -0.130449 1 O px 21 -0.130449 2 O px + 3 -0.071510 1 O px 17 -0.071510 2 O px + 41 -0.055024 3 C d 1 10 -0.039438 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.719237D-01 Symmetry=b2 + MO Center= -7.0D-22, 9.1D-15, -4.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036900 3 C py 36 -0.762304 3 C py + 50 -0.631674 4 C py 58 -0.431080 5 H s + 60 0.431080 6 H s 6 -0.225934 1 O s + 20 0.225934 2 O s 46 0.224367 4 C py + 8 0.203480 1 O py 22 0.203480 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.876862D-01 Symmetry=a1 + MO Center= -2.7D-16, -2.1D-14, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.969863 3 C pz 47 0.780125 4 C pz + 34 0.759379 3 C s 30 -0.674374 3 C s + 44 -0.563655 4 C s 48 -0.437996 4 C s + 33 0.396291 3 C pz 8 0.253602 1 O py + 22 -0.253602 2 O py 51 -0.251771 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116996D+00 Symmetry=b2 + MO Center= -8.5D-21, -1.0D-14, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.779462 4 C py 36 2.756364 3 C py + 6 1.267666 1 O s 20 -1.267666 2 O s + 58 -0.957171 5 H s 60 0.957171 6 H s + 46 0.662081 4 C py 9 0.645675 1 O pz + 23 -0.645675 2 O pz 8 0.575039 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231695D+00 Symmetry=b2 + MO Center= 9.5D-22, 5.0D-14, 9.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.148956 4 C py 58 1.458734 5 H s + 60 -1.458734 6 H s 46 -0.989543 4 C py + 36 -0.748809 3 C py 8 0.430420 1 O py + 22 0.430420 2 O py 57 -0.390203 5 H s + 59 0.390203 6 H s 32 0.303079 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247699D+00 Symmetry=a1 + MO Center= -1.1D-16, -5.0D-15, -6.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.136999 3 C s 48 -1.103522 4 C s + 8 -0.888707 1 O py 22 0.888707 2 O py + 4 0.588669 1 O py 18 -0.588669 2 O py + 44 0.509497 4 C s 9 -0.379286 1 O pz + 23 -0.379286 2 O pz 30 0.349070 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285026D+00 Symmetry=a1 + MO Center= -9.1D-18, -1.9D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.143792 3 C s 51 1.745589 4 C pz + 37 1.315423 3 C pz 58 -0.935582 5 H s + 60 -0.935582 6 H s 48 -0.919504 4 C s + 30 -0.819118 3 C s 47 -0.651785 4 C pz + 57 0.651159 5 H s 59 0.651159 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326759D+00 Symmetry=a1 + MO Center= 9.6D-17, -6.0D-15, 3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.988516 4 C s 34 -2.791725 3 C s + 44 -1.598585 4 C s 37 -0.909158 3 C pz + 30 0.876703 3 C s 51 -0.819338 4 C pz + 58 -0.638694 5 H s 60 -0.638694 6 H s + 9 -0.371859 1 O pz 23 -0.371859 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332966D+00 Symmetry=a2 + MO Center= 2.6D-20, -3.1D-15, -7.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775527 1 O px 21 -0.775527 2 O px + 3 -0.694777 1 O px 17 0.694777 2 O px + 38 0.066091 3 C d -2 10 -0.045970 1 O d -2 + 24 -0.045970 2 O d -2 52 -0.041943 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408639D+00 Symmetry=b2 + MO Center= -1.5D-20, 2.4D-14, -3.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.271590 3 C py 8 -0.667692 1 O py + 22 -0.667692 2 O py 50 -0.498523 4 C py + 4 0.488124 1 O py 18 0.488124 2 O py + 9 0.467279 1 O pz 23 -0.467279 2 O pz + 6 0.450428 1 O s 20 -0.450428 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.413917D+00 Symmetry=b1 + MO Center= 1.5D-15, 5.1D-15, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.984059 1 O px 21 0.984059 2 O px + 35 -0.979026 3 C px 3 -0.686116 1 O px + 17 -0.686116 2 O px 49 0.256093 4 C px + 31 0.233795 3 C px 55 -0.055551 4 C d 1 + 13 0.044841 1 O d 1 27 0.044841 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443625D+00 Symmetry=a1 + MO Center= -1.1D-15, -2.3D-14, 3.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.744295 4 C s 34 -3.719508 3 C s + 37 -3.004885 3 C pz 51 -1.140837 4 C pz + 9 1.015997 1 O pz 23 1.015997 2 O pz + 44 -0.989803 4 C s 30 0.837862 3 C s + 58 -0.545661 5 H s 60 -0.545661 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.497054D+00 Symmetry=b2 + MO Center= -2.0D-21, -6.4D-15, 4.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.699560 4 C py 36 -1.201758 3 C py + 5 -0.565538 1 O pz 19 0.565538 2 O pz + 9 0.562065 1 O pz 23 -0.562065 2 O pz + 57 0.556409 5 H s 59 -0.556409 6 H s + 6 -0.461301 1 O s 20 0.461301 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.739903D+00 Symmetry=b1 + MO Center= 1.3D-16, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605997 3 C d 1 55 -0.475439 4 C d 1 + 10 0.264072 1 O d -2 24 -0.264072 2 O d -2 + 35 0.215792 3 C px 7 -0.159924 1 O px + 21 -0.159924 2 O px 45 0.154578 4 C px + 49 -0.069139 4 C px 31 -0.065138 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.791635D+00 Symmetry=a2 + MO Center= 1.7D-25, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.606115 3 C d -2 13 0.283826 1 O d 1 + 27 -0.283826 2 O d 1 10 -0.255800 1 O d -2 + 24 -0.255800 2 O d -2 52 0.254722 4 C d -2 + 3 0.090671 1 O px 17 -0.090671 2 O px + 7 0.082726 1 O px 21 -0.082726 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.949830D+00 Symmetry=a1 + MO Center= 2.1D-17, 2.7D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.883187 3 C pz 6 2.430688 1 O s + 20 2.430688 2 O s 48 -1.911014 4 C s + 2 -1.107965 1 O s 16 -1.107965 2 O s + 51 1.106146 4 C pz 8 0.978536 1 O py + 22 -0.978536 2 O py 34 -0.540661 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.095893D+00 Symmetry=a2 + MO Center= -2.0D-22, 8.7D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957455 4 C d -2 10 0.136843 1 O d -2 + 24 0.136843 2 O d -2 13 -0.118652 1 O d 1 + 27 0.118652 2 O d 1 38 -0.082609 3 C d -2 + 3 -0.062632 1 O px 17 0.062632 2 O px + 7 0.052491 1 O px 21 -0.052491 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.177125D+00 Symmetry=a1 + MO Center= -2.6D-17, 5.1D-13, -2.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.719542 3 C s 48 -1.432025 4 C s + 6 -0.921865 1 O s 20 -0.921865 2 O s + 37 0.913437 3 C pz 30 -0.580620 3 C s + 2 0.454116 1 O s 16 0.454116 2 O s + 14 -0.426175 1 O d 2 28 -0.426175 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183428D+00 Symmetry=b2 + MO Center= -3.6D-23, -3.7D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.818688 3 C py 6 1.649081 1 O s + 20 -1.649081 2 O s 2 -0.474579 1 O s + 16 0.474579 2 O s 12 0.472062 1 O d 0 + 26 -0.472062 2 O d 0 39 -0.444023 3 C d -1 + 9 0.432500 1 O pz 23 -0.432500 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208203D+00 Symmetry=b1 + MO Center= 2.0D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612100 1 O d 1 27 0.612100 2 O d 1 + 55 0.374695 4 C d 1 10 0.241306 1 O d -2 + 24 -0.241306 2 O d -2 49 0.145171 4 C px + 35 -0.096366 3 C px 45 -0.069321 4 C px + 3 0.026355 1 O px 17 0.026355 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 + MO Center= 7.4D-23, -1.2D-12, -7.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514556 1 O d 1 27 -0.514556 2 O d 1 + 10 0.486319 1 O d -2 24 0.486319 2 O d -2 + 7 0.056376 1 O px 21 -0.056376 2 O px + 3 -0.048443 1 O px 17 0.048443 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.259429D+00 Symmetry=a1 + MO Center= -1.2D-16, 3.3D-13, -2.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.860686 3 C pz 6 1.467023 1 O s + 20 1.467023 2 O s 34 -1.302631 3 C s + 48 -0.808819 4 C s 8 0.563756 1 O py + 22 -0.563756 2 O py 42 0.543567 3 C d 2 + 12 -0.419875 1 O d 0 26 -0.419875 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.269993D+00 Symmetry=b2 + MO Center= -8.5D-22, -3.9D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.537187 3 C py 6 3.010524 1 O s + 20 -3.010524 2 O s 50 -1.912134 4 C py + 2 -1.049456 1 O s 16 1.049456 2 O s + 8 0.663382 1 O py 22 0.663382 2 O py + 9 0.656365 1 O pz 23 -0.656365 2 O pz + + Vector 49 Occ=0.000000D+00 E= 2.422727D+00 Symmetry=b2 + MO Center= -1.6D-22, -4.2D-16, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.070190 3 C py 6 0.575987 1 O s + 20 -0.575987 2 O s 14 0.435096 1 O d 2 + 28 -0.435096 2 O d 2 39 -0.413755 3 C d -1 + 11 0.385512 1 O d -1 25 0.385512 2 O d -1 + 50 -0.345780 4 C py 4 0.342026 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.463666D+00 Symmetry=a1 + MO Center= 1.9D-17, -7.1D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.068460 4 C s 56 -0.679627 4 C d 2 + 44 -0.466000 4 C s 57 -0.351538 5 H s + 59 -0.351538 6 H s 42 -0.348874 3 C d 2 + 12 -0.319686 1 O d 0 26 -0.319686 2 O d 0 + 54 0.309835 4 C d 0 51 -0.294769 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.515661D+00 Symmetry=b1 + MO Center= -7.3D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.711021 4 C d 1 35 -0.584062 3 C px + 10 0.436080 1 O d -2 24 -0.436080 2 O d -2 + 13 -0.371843 1 O d 1 27 -0.371843 2 O d 1 + 7 0.335308 1 O px 21 0.335308 2 O px + 31 -0.292895 3 C px 49 0.282516 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.549908D+00 Symmetry=b2 + MO Center= 1.2D-22, 1.7D-15, 6.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.813238 3 C py 6 1.362179 1 O s + 20 -1.362179 2 O s 50 -1.199058 4 C py + 53 -0.762499 4 C d -1 57 -0.639733 5 H s + 59 0.639733 6 H s 2 -0.491975 1 O s + 16 0.491975 2 O s 9 0.450888 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.640813D+00 Symmetry=a1 + MO Center= -2.7D-17, -3.2D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.684722 4 C d 2 54 0.594046 4 C d 0 + 51 -0.554749 4 C pz 37 -0.455106 3 C pz + 33 -0.432441 3 C pz 42 -0.404718 3 C d 2 + 57 0.393287 5 H s 59 0.393287 6 H s + 30 -0.368565 3 C s 6 -0.279943 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.904684D+00 Symmetry=a1 + MO Center= -1.0D-16, -2.5D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.936147 4 C s 34 -2.406892 3 C s + 37 -1.963181 3 C pz 51 -1.343430 4 C pz + 54 0.856380 4 C d 0 42 0.596397 3 C d 2 + 33 -0.565566 3 C pz 40 -0.429607 3 C d 0 + 6 -0.417958 1 O s 20 -0.417958 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.971630D+00 Symmetry=b1 + MO Center= 1.4D-18, -3.5D-14, -8.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.941232 3 C d 1 10 -0.541547 1 O d -2 + 24 0.541547 2 O d -2 55 0.526979 4 C d 1 + 7 -0.225841 1 O px 21 -0.225841 2 O px + 35 0.178744 3 C px 31 0.137464 3 C px + 45 0.098429 4 C px 13 0.076725 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.064357D+00 Symmetry=a2 + MO Center= -5.3D-23, 9.6D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.010633 3 C d -2 10 0.518786 1 O d -2 + 24 0.518786 2 O d -2 13 -0.439333 1 O d 1 + 27 0.439333 2 O d 1 7 0.237541 1 O px + 21 -0.237541 2 O px 52 -0.142629 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.235442D+00 Symmetry=b2 + MO Center= -2.7D-24, 1.5D-13, -2.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.306711 1 O s 20 -2.306711 2 O s + 36 1.861187 3 C py 32 1.023327 3 C py + 2 -0.870289 1 O s 16 0.870289 2 O s + 8 0.861137 1 O py 22 0.861137 2 O py + 9 0.811022 1 O pz 23 -0.811022 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.316408D+00 Symmetry=a1 + MO Center= 5.7D-18, -3.0D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.365258 3 C s 6 2.163083 1 O s + 20 2.163083 2 O s 30 -1.425766 3 C s + 8 1.142558 1 O py 22 -1.142558 2 O py + 37 0.888656 3 C pz 14 -0.656577 1 O d 2 + 28 -0.656577 2 O d 2 2 -0.630528 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.500241D+00 Symmetry=b2 + MO Center= 1.1D-25, 1.3D-13, -2.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.413976 1 O s 20 -1.413976 2 O s + 39 -1.246507 3 C d -1 36 0.990132 3 C py + 32 0.919068 3 C py 8 0.716431 1 O py + 22 0.716431 2 O py 53 -0.606167 4 C d -1 + 14 -0.544324 1 O d 2 28 0.544324 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.560696D+00 Symmetry=a1 + MO Center= 2.3D-18, 1.1D-14, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.108024 3 C d 0 42 0.705774 3 C d 2 + 11 0.581303 1 O d -1 25 -0.581303 2 O d -1 + 37 -0.563520 3 C pz 54 -0.509807 4 C d 0 + 33 0.470216 3 C pz 48 0.436658 4 C s + 9 0.426044 1 O pz 23 0.426044 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12908669 + + moments of inertia (a.u.) + ------------------ + 309.597191448702 0.000000000000 0.000000000000 + 0.000000000000 162.088192215380 0.000000000000 + 0.000000000000 0.000000000000 147.508999233322 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.641852 0.411375 0.411375 -0.180898 + + 2 2 0 0 -21.033394 -10.516697 -10.516697 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -28.506898 -52.659222 -52.659222 76.811545 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.300885 -61.341251 -61.341251 94.381616 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-7.3D-04 hess= 4.5D-04 energy= -226.757535 mode=downhill + new step= 0.82 predicted energy= -226.757549 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11219940 -0.71860185 + 2 o 8.0000 0.00000000 1.11219940 -0.71860185 + 3 c 6.0000 0.00000000 0.00000000 -0.06793948 + 4 c 6.0000 0.00000000 0.00000000 1.34088788 + 5 h 1.0000 0.00000000 -0.92568805 1.90137750 + 6 h 1.0000 0.00000000 0.92568805 1.90137750 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7231993728 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1080623789 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10175211 -1.35796059 1.720 + 2 0.00000000 2.10175211 -1.35796059 1.720 + 3 0.00000000 0.00000000 -0.12838699 2.000 + 4 0.00000000 0.00000000 2.53391068 2.000 + 5 0.00000000 -1.74929676 3.59308248 1.300 + 6 0.00000000 1.74929676 3.59308248 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.075 angstrom**2 + molecular volume = 68.512 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575451518 -3.31D+02 9.59D-05 2.91D-05 6.9 + d= 0,ls=0.0,diis 2 -226.7575495152 -4.36D-06 3.12D-05 2.00D-06 7.1 + d= 0,ls=0.0,diis 3 -226.7575497913 -2.76D-07 8.61D-06 2.88D-07 7.3 + + + Total DFT energy = -226.757549791256 + One electron energy = -548.203920761096 + Coulomb energy = 231.960797378859 + Exchange-Corr. energy = -28.162904102561 + Nuclear repulsion energy = 104.723199372818 + + COSMO energy = 12.925278320724 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757549791256 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040549D+01 Symmetry=b2 + MO Center= -1.5D-32, 2.0D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040543D+01 Symmetry=a1 + MO Center= 1.4D-18, -2.0D-15, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704178 1 O s 15 0.704178 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124535D+01 Symmetry=a1 + MO Center= 8.8D-18, -2.0D-17, -6.8D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996229 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109204D+01 Symmetry=a1 + MO Center= -1.0D-17, -1.8D-17, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.274623D+00 Symmetry=a1 + MO Center= -8.4D-16, 2.6D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297543 1 O s 20 0.297543 2 O s + 2 0.284609 1 O s 16 0.284609 2 O s + 30 0.238702 3 C s 1 -0.133562 1 O s + 15 -0.133562 2 O s 29 -0.126430 3 C s + 33 -0.090985 3 C pz 4 0.080223 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.163633D+00 Symmetry=b2 + MO Center= -3.7D-19, -2.6D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367177 1 O s 20 -0.367177 2 O s + 2 0.326628 1 O s 16 -0.326628 2 O s + 32 -0.223716 3 C py 1 -0.153508 1 O s + 15 0.153508 2 O s 4 0.047391 1 O py + 18 0.047391 2 O py 5 0.042779 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.648131D-01 Symmetry=a1 + MO Center= 3.9D-32, -1.5D-16, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323090 4 C s 48 0.317507 4 C s + 33 0.216890 3 C pz 43 -0.179413 4 C s + 30 0.161226 3 C s 6 -0.133200 1 O s + 20 -0.133200 2 O s 57 0.115798 5 H s + 59 0.115798 6 H s 34 0.100019 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269228D-01 Symmetry=a1 + MO Center= -1.8D-17, 7.0D-15, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272117 3 C s 47 -0.221149 4 C pz + 6 -0.210354 1 O s 20 -0.210354 2 O s + 4 0.200124 1 O py 18 -0.200124 2 O py + 48 -0.161705 4 C s 34 0.157979 3 C s + 8 0.152377 1 O py 22 -0.152377 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.357161D-01 Symmetry=a1 + MO Center= 1.5D-15, 1.2D-13, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330587 3 C pz 4 -0.266354 1 O py + 18 0.266354 2 O py 47 -0.258133 4 C pz + 8 -0.197185 1 O py 22 0.197185 2 O py + 51 -0.153091 4 C pz 6 0.116078 1 O s + 20 0.116078 2 O s 57 -0.107387 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.335611D-01 Symmetry=b2 + MO Center= -2.7D-16, -1.3D-13, 8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283712 3 C py 46 0.238833 4 C py + 5 -0.225489 1 O pz 19 0.225489 2 O pz + 9 -0.173953 1 O pz 23 0.173953 2 O pz + 4 -0.169172 1 O py 18 -0.169172 2 O py + 50 0.154426 4 C py 6 0.145499 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.864491D-01 Symmetry=b1 + MO Center= -7.1D-16, -1.2D-14, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323991 1 O px 17 0.323991 2 O px + 31 0.289119 3 C px 7 0.245885 1 O px + 21 0.245885 2 O px 35 0.175216 3 C px + 45 0.118419 4 C px 49 0.089889 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.566774D-01 Symmetry=b2 + MO Center= -2.3D-30, 4.8D-15, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311776 4 C py 58 -0.244261 5 H s + 60 0.244261 6 H s 32 -0.219031 3 C py + 4 0.203839 1 O py 18 0.203839 2 O py + 57 -0.200379 5 H s 59 0.200379 6 H s + 8 0.161669 1 O py 22 0.161669 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422453D-01 Symmetry=a1 + MO Center= 9.1D-17, 8.3D-15, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384771 1 O pz 19 0.384771 2 O pz + 9 0.339083 1 O pz 23 0.339083 2 O pz + 48 -0.270575 4 C s 47 0.229949 4 C pz + 33 -0.196963 3 C pz 51 0.138518 4 C pz + 58 0.113311 5 H s 60 0.113311 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.352393D-01 Symmetry=a2 + MO Center= 1.7D-16, 1.3D-14, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428530 1 O px 17 -0.428530 2 O px + 7 0.392059 1 O px 21 -0.392059 2 O px + 38 -0.041249 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.215007D-01 Symmetry=b2 + MO Center= 7.5D-17, -9.8D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316945 1 O py 18 0.316945 2 O py + 5 -0.314669 1 O pz 19 0.314669 2 O pz + 8 0.287094 1 O py 22 0.287094 2 O py + 9 -0.259155 1 O pz 23 0.259155 2 O pz + 36 0.108356 3 C py 46 -0.080276 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.138555D-01 Symmetry=b1 + MO Center= 2.2D-16, -2.1D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554398 4 C px 45 0.441739 4 C px + 3 -0.189652 1 O px 7 -0.189101 1 O px + 17 -0.189652 2 O px 21 -0.189101 2 O px + 31 0.107995 3 C px 35 0.043747 3 C px + 41 -0.037368 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.346612D-01 Symmetry=a1 + MO Center= 1.5D-16, -4.7D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.967054 4 C s 58 -1.560112 5 H s + 60 -1.560112 6 H s 51 0.953364 4 C pz + 37 0.239826 3 C pz 47 0.190422 4 C pz + 6 0.166432 1 O s 20 0.166432 2 O s + 43 -0.123985 4 C s 44 0.092772 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.527490D-01 Symmetry=b1 + MO Center= -1.1D-15, 2.2D-15, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910145 3 C px 49 -0.589856 4 C px + 31 0.497020 3 C px 7 -0.405260 1 O px + 21 -0.405260 2 O px 3 -0.233290 1 O px + 17 -0.233290 2 O px 45 -0.166902 4 C px + 55 0.036149 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.793550D-01 Symmetry=b2 + MO Center= -1.0D-17, 4.3D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.900720 5 H s 60 -1.900720 6 H s + 50 1.891203 4 C py 36 -0.537185 3 C py + 46 0.328114 4 C py 6 -0.211184 1 O s + 20 0.211184 2 O s 5 0.068355 1 O pz + 19 -0.068355 2 O pz 32 0.064246 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.377012D-01 Symmetry=a1 + MO Center= 1.0D-15, 4.6D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.474054 3 C s 51 2.308106 4 C pz + 48 -1.947547 4 C s 6 -0.889514 1 O s + 20 -0.889514 2 O s 37 0.818488 3 C pz + 8 -0.515723 1 O py 22 0.515723 2 O py + 9 -0.350644 1 O pz 23 -0.350644 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488421D-01 Symmetry=a1 + MO Center= 2.6D-17, 3.4D-14, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042802 3 C pz 48 -2.536906 4 C s + 51 1.824228 4 C pz 6 1.344702 1 O s + 20 1.344702 2 O s 8 0.838736 1 O py + 22 -0.838736 2 O py 33 0.285681 3 C pz + 30 0.243775 3 C s 34 -0.206687 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.068513D-01 Symmetry=b2 + MO Center= -2.4D-18, -3.5D-14, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.261367 3 C py 6 1.854212 1 O s + 20 -1.854212 2 O s 50 -1.339011 4 C py + 58 -0.818029 5 H s 60 0.818029 6 H s + 9 0.711176 1 O pz 23 -0.711176 2 O pz + 8 0.542940 1 O py 22 0.542940 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.518307D-01 Symmetry=b1 + MO Center= -1.7D-15, 4.9D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.908636 3 C px 31 -0.757101 3 C px + 45 -0.724818 4 C px 49 0.465188 4 C px + 3 -0.109811 1 O px 17 -0.109811 2 O px + 7 -0.102650 1 O px 21 -0.102650 2 O px + 55 -0.039506 4 C d 1 10 -0.038778 1 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.210604D-01 Symmetry=a1 + MO Center= -4.8D-16, 2.9D-14, -2.8D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.388361 4 C s 37 1.356236 3 C pz + 30 0.852830 3 C s 34 -0.557016 3 C s + 33 -0.507058 3 C pz 6 0.448555 1 O s + 20 0.448555 2 O s 51 -0.395469 4 C pz + 47 0.389823 4 C pz 57 0.297545 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356133D-01 Symmetry=a1 + MO Center= 1.8D-14, -1.3D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.655145 3 C pz 34 0.853544 3 C s + 51 0.791341 4 C pz 33 -0.699229 3 C pz + 44 -0.674989 4 C s 30 -0.460269 3 C s + 57 -0.443348 5 H s 59 -0.443348 6 H s + 6 0.285680 1 O s 20 0.285680 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.368433D-01 Symmetry=b1 + MO Center= -1.6D-14, 1.4D-17, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.214875 3 C px 49 -1.173291 4 C px + 45 0.846996 4 C px 31 -0.718138 3 C px + 7 -0.130341 1 O px 21 -0.130341 2 O px + 3 -0.071263 1 O px 17 -0.071263 2 O px + 41 -0.055291 3 C d 1 10 -0.039635 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.732483D-01 Symmetry=b2 + MO Center= 3.1D-17, 1.4D-14, -4.0D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036569 3 C py 36 -0.763653 3 C py + 50 -0.633977 4 C py 58 -0.435762 5 H s + 60 0.435762 6 H s 6 -0.226830 1 O s + 20 0.226830 2 O s 46 0.225799 4 C py + 8 0.204559 1 O py 22 0.204559 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.894164D-01 Symmetry=a1 + MO Center= 3.2D-16, -2.7D-14, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.959113 3 C pz 34 0.778518 3 C s + 47 0.781123 4 C pz 30 -0.668984 3 C s + 44 -0.548472 4 C s 48 -0.473407 4 C s + 33 0.408600 3 C pz 51 -0.252319 4 C pz + 8 0.250521 1 O py 22 -0.250521 2 O py + + Vector 29 Occ=0.000000D+00 E= 1.117326D+00 Symmetry=b2 + MO Center= -1.3D-17, 8.8D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -2.778464 4 C py 36 2.758302 3 C py + 6 1.270567 1 O s 20 -1.270567 2 O s + 58 -0.953757 5 H s 60 0.953757 6 H s + 46 0.658881 4 C py 9 0.644809 1 O pz + 23 -0.644809 2 O pz 8 0.575951 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231692D+00 Symmetry=b2 + MO Center= 6.4D-18, 5.2D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.164124 4 C py 58 1.462952 5 H s + 60 -1.462952 6 H s 46 -0.991010 4 C py + 36 -0.761745 3 C py 8 0.431043 1 O py + 22 0.431043 2 O py 57 -0.387143 5 H s + 59 0.387143 6 H s 32 0.306614 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247370D+00 Symmetry=a1 + MO Center= -3.0D-16, -1.8D-14, -6.7D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.128442 3 C s 48 -1.091888 4 C s + 8 -0.889495 1 O py 22 0.889495 2 O py + 4 0.587801 1 O py 18 -0.587801 2 O py + 44 0.505782 4 C s 9 -0.380738 1 O pz + 23 -0.380738 2 O pz 30 0.354751 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285526D+00 Symmetry=a1 + MO Center= 7.3D-16, -2.4D-14, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.143627 3 C s 51 1.745122 4 C pz + 37 1.310115 3 C pz 58 -0.939012 5 H s + 60 -0.939012 6 H s 48 -0.905901 4 C s + 30 -0.813009 3 C s 47 -0.654286 4 C pz + 57 0.650845 5 H s 59 0.650845 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.327157D+00 Symmetry=a1 + MO Center= -2.0D-16, -9.6D-15, 3.5D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.006645 4 C s 34 -2.829916 3 C s + 44 -1.597698 4 C s 37 -0.918402 3 C pz + 30 0.882088 3 C s 51 -0.836921 4 C pz + 58 -0.632289 5 H s 60 -0.632289 6 H s + 9 -0.371076 1 O pz 23 -0.371076 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332958D+00 Symmetry=a2 + MO Center= -7.3D-23, -3.5D-16, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775679 1 O px 21 -0.775679 2 O px + 3 -0.694640 1 O px 17 0.694640 2 O px + 38 0.066930 3 C d -2 10 -0.045997 1 O d -2 + 24 -0.045997 2 O d -2 52 -0.042317 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408710D+00 Symmetry=b2 + MO Center= -2.9D-18, -1.7D-15, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.259477 3 C py 8 -0.667391 1 O py + 22 -0.667391 2 O py 4 0.487939 1 O py + 18 0.487939 2 O py 50 -0.479972 4 C py + 9 0.472618 1 O pz 23 -0.472618 2 O pz + 6 0.446728 1 O s 20 -0.446728 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414594D+00 Symmetry=b1 + MO Center= 1.0D-17, 3.9D-16, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.985455 1 O px 21 0.985455 2 O px + 35 -0.982300 3 C px 3 -0.686126 1 O px + 17 -0.686126 2 O px 49 0.256862 4 C px + 31 0.234350 3 C px 55 -0.054632 4 C d 1 + 13 0.044769 1 O d 1 27 0.044769 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443817D+00 Symmetry=a1 + MO Center= -6.6D-16, 2.8D-15, 4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.761408 4 C s 34 -3.736476 3 C s + 37 -3.006148 3 C pz 51 -1.142260 4 C pz + 9 1.017113 1 O pz 23 1.017113 2 O pz + 44 -0.991267 4 C s 30 0.836878 3 C s + 58 -0.548900 5 H s 60 -0.548900 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.499156D+00 Symmetry=b2 + MO Center= 6.2D-18, -1.2D-14, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.713584 4 C py 36 -1.224153 3 C py + 5 -0.562905 1 O pz 19 0.562905 2 O pz + 57 0.562493 5 H s 59 -0.562493 6 H s + 9 0.556727 1 O pz 23 -0.556727 2 O pz + 6 -0.470751 1 O s 20 0.470751 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740298D+00 Symmetry=b1 + MO Center= -1.9D-17, 7.3D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605447 3 C d 1 55 -0.475337 4 C d 1 + 10 0.263856 1 O d -2 24 -0.263856 2 O d -2 + 35 0.213741 3 C px 7 -0.158236 1 O px + 21 -0.158236 2 O px 45 0.155914 4 C px + 49 -0.069386 4 C px 31 -0.063620 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.791785D+00 Symmetry=a2 + MO Center= -1.2D-21, -1.9D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.605390 3 C d -2 13 0.283354 1 O d 1 + 27 -0.283354 2 O d 1 10 -0.255702 1 O d -2 + 24 -0.255702 2 O d -2 52 0.256817 4 C d -2 + 3 0.091288 1 O px 17 -0.091288 2 O px + 7 0.082414 1 O px 21 -0.082414 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.951172D+00 Symmetry=a1 + MO Center= -2.5D-18, 2.9D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.888053 3 C pz 6 2.433705 1 O s + 20 2.433705 2 O s 48 -1.922751 4 C s + 2 -1.108940 1 O s 16 -1.108940 2 O s + 51 1.110163 4 C pz 8 0.979901 1 O py + 22 -0.979901 2 O py 34 -0.532869 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096409D+00 Symmetry=a2 + MO Center= 3.7D-23, 6.9D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.956768 4 C d -2 10 0.138444 1 O d -2 + 24 0.138444 2 O d -2 13 -0.118835 1 O d 1 + 27 0.118835 2 O d 1 38 -0.083486 3 C d -2 + 3 -0.063402 1 O px 17 0.063402 2 O px + 7 0.053145 1 O px 21 -0.053145 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.179478D+00 Symmetry=a1 + MO Center= -4.0D-17, 9.9D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.761058 3 C s 48 -1.440246 4 C s + 6 -0.945002 1 O s 20 -0.945002 2 O s + 37 0.896278 3 C pz 30 -0.581681 3 C s + 2 0.457442 1 O s 16 0.457442 2 O s + 14 -0.428971 1 O d 2 28 -0.428971 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183029D+00 Symmetry=b2 + MO Center= -8.7D-18, -8.4D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.841080 3 C py 6 1.671467 1 O s + 20 -1.671467 2 O s 2 -0.482092 1 O s + 16 0.482092 2 O s 12 0.470360 1 O d 0 + 26 -0.470360 2 O d 0 39 -0.444853 3 C d -1 + 9 0.437249 1 O pz 23 -0.437249 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208727D+00 Symmetry=b1 + MO Center= -2.2D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612924 1 O d 1 27 0.612924 2 O d 1 + 55 0.374612 4 C d 1 10 0.239407 1 O d -2 + 24 -0.239407 2 O d -2 49 0.145940 4 C px + 35 -0.096354 3 C px 45 -0.069772 4 C px + 3 0.026632 1 O px 17 0.026632 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236759D+00 Symmetry=a2 + MO Center= 1.1D-21, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.515202 1 O d 1 27 -0.515202 2 O d 1 + 10 0.485616 1 O d -2 24 0.485616 2 O d -2 + 7 0.056282 1 O px 21 -0.056282 2 O px + 3 -0.048383 1 O px 17 0.048383 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260223D+00 Symmetry=a1 + MO Center= 3.1D-17, 6.7D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.871977 3 C pz 6 1.448832 1 O s + 20 1.448832 2 O s 34 -1.254027 3 C s + 48 -0.834034 4 C s 8 0.557675 1 O py + 22 -0.557675 2 O py 42 0.541453 3 C d 2 + 12 -0.417063 1 O d 0 26 -0.417063 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.271803D+00 Symmetry=b2 + MO Center= 1.5D-17, -7.2D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.541762 3 C py 6 3.011122 1 O s + 20 -3.011122 2 O s 50 -1.918383 4 C py + 2 -1.047650 1 O s 16 1.047650 2 O s + 8 0.663820 1 O py 22 0.663820 2 O py + 58 -0.660803 5 H s 60 0.660803 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.422289D+00 Symmetry=b2 + MO Center= 2.9D-18, -6.4D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.083689 3 C py 6 0.587256 1 O s + 20 -0.587256 2 O s 14 0.436309 1 O d 2 + 28 -0.436309 2 O d 2 39 -0.411342 3 C d -1 + 11 0.386962 1 O d -1 25 0.386962 2 O d -1 + 50 -0.354152 4 C py 4 0.341724 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.465724D+00 Symmetry=a1 + MO Center= -4.2D-17, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.061335 4 C s 56 -0.678752 4 C d 2 + 44 -0.469692 4 C s 57 -0.351067 5 H s + 59 -0.351067 6 H s 42 -0.345623 3 C d 2 + 12 -0.323234 1 O d 0 26 -0.323234 2 O d 0 + 54 0.310658 4 C d 0 51 -0.296340 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.517884D+00 Symmetry=b1 + MO Center= 7.5D-18, -1.8D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710203 4 C d 1 35 -0.585500 3 C px + 10 0.438960 1 O d -2 24 -0.438960 2 O d -2 + 13 -0.370660 1 O d 1 27 -0.370660 2 O d 1 + 7 0.336577 1 O px 21 0.336577 2 O px + 31 -0.295857 3 C px 49 0.283058 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.551801D+00 Symmetry=b2 + MO Center= -1.4D-18, 3.1D-15, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817554 3 C py 6 1.366271 1 O s + 20 -1.366271 2 O s 50 -1.200981 4 C py + 53 -0.765008 4 C d -1 57 -0.640707 5 H s + 59 0.640707 6 H s 2 -0.493972 1 O s + 16 0.493972 2 O s 9 0.449739 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.644171D+00 Symmetry=a1 + MO Center= -1.1D-17, -2.9D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.682922 4 C d 2 54 0.595378 4 C d 0 + 51 -0.549986 4 C pz 37 -0.448570 3 C pz + 33 -0.436150 3 C pz 42 -0.406186 3 C d 2 + 57 0.392998 5 H s 59 0.392998 6 H s + 30 -0.371819 3 C s 6 -0.280157 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907071D+00 Symmetry=a1 + MO Center= -2.8D-19, -2.3D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.942934 4 C s 34 -2.415989 3 C s + 37 -1.961747 3 C pz 51 -1.344644 4 C pz + 54 0.857676 4 C d 0 42 0.598007 3 C d 2 + 33 -0.570329 3 C pz 40 -0.431594 3 C d 0 + 6 -0.416496 1 O s 20 -0.416496 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.973794D+00 Symmetry=b1 + MO Center= 1.8D-17, -3.6D-14, -7.6D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942942 3 C d 1 10 -0.540720 1 O d -2 + 24 0.540720 2 O d -2 55 0.530305 4 C d 1 + 7 -0.225175 1 O px 21 -0.225175 2 O px + 35 0.176951 3 C px 31 0.136567 3 C px + 45 0.099865 4 C px 13 0.074644 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.067119D+00 Symmetry=a2 + MO Center= -4.8D-23, 1.3D-14, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.012367 3 C d -2 10 0.519859 1 O d -2 + 24 0.519859 2 O d -2 13 -0.439066 1 O d 1 + 27 0.439066 2 O d 1 7 0.237826 1 O px + 21 -0.237826 2 O px 52 -0.143556 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.238877D+00 Symmetry=b2 + MO Center= 3.5D-20, 2.4D-13, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.322913 1 O s 20 -2.322913 2 O s + 36 1.872277 3 C py 32 1.034499 3 C py + 2 -0.872471 1 O s 8 0.868815 1 O py + 16 0.872471 2 O s 22 0.868815 2 O py + 9 0.813496 1 O pz 23 -0.813496 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.318202D+00 Symmetry=a1 + MO Center= 9.1D-19, -3.5D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.363003 3 C s 6 2.167684 1 O s + 20 2.167684 2 O s 30 -1.437191 3 C s + 8 1.145561 1 O py 22 -1.145561 2 O py + 37 0.889669 3 C pz 14 -0.658312 1 O d 2 + 28 -0.658312 2 O d 2 2 -0.630765 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503200D+00 Symmetry=b2 + MO Center= -4.3D-21, 8.9D-14, -2.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.390850 1 O s 20 -1.390850 2 O s + 39 -1.249541 3 C d -1 36 0.968468 3 C py + 32 0.912204 3 C py 8 0.709109 1 O py + 22 0.709109 2 O py 53 -0.612041 4 C d -1 + 14 -0.542604 1 O d 2 28 0.542604 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.564443D+00 Symmetry=a1 + MO Center= 4.1D-20, 4.3D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.112029 3 C d 0 42 0.706564 3 C d 2 + 11 0.581204 1 O d -1 25 -0.581204 2 O d -1 + 37 -0.571230 3 C pz 54 -0.512092 4 C d 0 + 33 0.471500 3 C pz 48 0.442410 4 C s + 9 0.425917 1 O pz 23 0.425917 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12640591 + + moments of inertia (a.u.) + ------------------ + 308.811561174372 0.000000000000 0.000000000000 + 0.000000000000 161.332980492070 0.000000000000 + 0.000000000000 0.000000000000 147.478580682302 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.633844 0.370953 0.370953 -0.108062 + + 2 2 0 0 -21.024470 -10.512235 -10.512235 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -28.504553 -52.651211 -52.651211 76.797869 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.271678 -61.110096 -61.110096 93.948514 + + + Parallel integral file used 13 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101752 -1.357961 0.000000 -0.000937 -0.000718 + 2 o 0.000000 2.101752 -1.357961 0.000000 0.000937 -0.000718 + 3 c 0.000000 0.000000 -0.128387 0.000000 0.000000 0.002314 + 4 c 0.000000 0.000000 2.533911 0.000000 0.000000 -0.001063 + 5 h 0.000000 -1.749297 3.593082 0.000000 -0.000201 0.000092 + 6 h 0.000000 1.749297 3.593082 0.000000 0.000201 0.000092 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75754979 -3.0D-04 0.00117 0.00049 0.01229 0.02601 7.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28855 0.00117 + 2 Stretch 2 3 1.28855 0.00117 + 3 Stretch 3 4 1.40883 -0.00088 + 4 Stretch 4 5 1.08215 0.00022 + 5 Stretch 4 6 1.08215 0.00022 + 6 Bend 1 3 2 119.34276 -0.00013 + 7 Bend 1 3 4 120.32862 0.00006 + 8 Bend 2 3 4 120.32862 0.00006 + 9 Bend 3 4 5 121.19425 -0.00001 + 10 Bend 3 4 6 121.19425 -0.00001 + 11 Bend 5 4 6 117.61150 0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09947979 -1.35831221 1.720 + 2 0.00000000 2.09947979 -1.35831221 1.720 + 3 0.00000000 0.00000000 -0.13048609 2.000 + 4 0.00000000 0.00000000 2.53472161 2.000 + 5 0.00000000 -1.74860394 3.59407818 1.300 + 6 0.00000000 1.74860394 3.59407818 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.056 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25680056 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575495163 -3.32D+02 8.36D-05 2.34D-05 7.8 + d= 0,ls=0.0,diis 2 -226.7575534982 -3.98D-06 3.01D-05 2.11D-06 8.0 + d= 0,ls=0.0,diis 3 -226.7575539022 -4.04D-07 1.16D-05 6.51D-07 8.2 + d= 0,ls=0.0,diis 4 -226.7575539805 -7.83D-08 5.96D-06 3.49D-08 8.4 + + + Total DFT energy = -226.757553980528 + One electron energy = -548.295679817736 + Coulomb energy = 232.006719475332 + Exchange-Corr. energy = -28.164350090411 + Nuclear repulsion energy = 104.770554967956 + + COSMO energy = 12.925201484332 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.9s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757553980528 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040554D+01 Symmetry=b2 + MO Center= 1.7D-33, -9.5D-11, -7.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040547D+01 Symmetry=a1 + MO Center= -6.4D-38, 9.5D-11, -7.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704177 1 O s 15 0.704177 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124529D+01 Symmetry=a1 + MO Center= -1.9D-18, 4.7D-18, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996228 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109176D+01 Symmetry=a1 + MO Center= 7.0D-19, 3.3D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 + MO Center= 5.2D-16, 4.5D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297182 1 O s 20 0.297182 2 O s + 2 0.284596 1 O s 16 0.284596 2 O s + 30 0.238960 3 C s 1 -0.133555 1 O s + 15 -0.133555 2 O s 29 -0.126586 3 C s + 33 -0.091440 3 C pz 4 0.080492 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.164325D+00 Symmetry=b2 + MO Center= -4.8D-19, -5.0D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366829 1 O s 20 -0.366829 2 O s + 2 0.326565 1 O s 16 -0.326565 2 O s + 32 -0.224404 3 C py 1 -0.153493 1 O s + 15 0.153493 2 O s 4 0.047613 1 O py + 18 0.047613 2 O py 5 0.042961 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.642408D-01 Symmetry=a1 + MO Center= -4.0D-16, -1.9D-15, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323110 4 C s 48 0.317682 4 C s + 33 0.216585 3 C pz 43 -0.179430 4 C s + 30 0.160777 3 C s 6 -0.132798 1 O s + 20 -0.132798 2 O s 57 0.116027 5 H s + 59 0.116027 6 H s 34 0.100057 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269534D-01 Symmetry=a1 + MO Center= -6.5D-16, 3.3D-15, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272109 3 C s 47 -0.220186 4 C pz + 6 -0.210836 1 O s 20 -0.210836 2 O s + 4 0.200908 1 O py 18 -0.200908 2 O py + 48 -0.161176 4 C s 34 0.157304 3 C s + 8 0.152925 1 O py 22 -0.152925 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360481D-01 Symmetry=a1 + MO Center= 2.4D-31, 2.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330314 3 C pz 4 -0.265986 1 O py + 18 0.265986 2 O py 47 -0.258080 4 C pz + 8 -0.196760 1 O py 22 0.196760 2 O py + 51 -0.152906 4 C pz 6 0.115622 1 O s + 20 0.115622 2 O s 57 -0.107569 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.336727D-01 Symmetry=b2 + MO Center= -8.9D-16, 3.8D-15, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284752 3 C py 46 0.237048 4 C py + 5 -0.226303 1 O pz 19 0.226303 2 O pz + 9 -0.174508 1 O pz 23 0.174508 2 O pz + 4 -0.170370 1 O py 18 -0.170370 2 O py + 50 0.153671 4 C py 6 0.146038 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.869583D-01 Symmetry=b1 + MO Center= 6.5D-16, -4.2D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324171 1 O px 17 0.324171 2 O px + 31 0.289310 3 C px 7 0.245875 1 O px + 21 0.245875 2 O px 35 0.174934 3 C px + 45 0.117748 4 C px 49 0.089403 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.569512D-01 Symmetry=b2 + MO Center= 5.8D-16, -3.6D-15, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313019 4 C py 58 -0.244860 5 H s + 60 0.244860 6 H s 32 -0.217590 3 C py + 4 0.203105 1 O py 18 0.203105 2 O py + 57 -0.201015 5 H s 59 0.201015 6 H s + 8 0.160984 1 O py 22 0.160984 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421719D-01 Symmetry=a1 + MO Center= 8.5D-17, 6.7D-15, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384479 1 O pz 19 0.384479 2 O pz + 9 0.338836 1 O pz 23 0.338836 2 O pz + 48 -0.270768 4 C s 47 0.230766 4 C pz + 33 -0.197311 3 C pz 51 0.139100 4 C pz + 58 0.113599 5 H s 60 0.113599 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.353690D-01 Symmetry=a2 + MO Center= -1.5D-16, 7.8D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428579 1 O px 17 -0.428579 2 O px + 7 0.392038 1 O px 21 -0.392038 2 O px + 38 -0.041354 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.216283D-01 Symmetry=b2 + MO Center= 4.9D-16, -7.3D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316949 1 O py 18 0.316949 2 O py + 5 -0.314756 1 O pz 19 0.314756 2 O pz + 8 0.287017 1 O py 22 0.287017 2 O py + 9 -0.259210 1 O pz 23 0.259210 2 O pz + 36 0.108392 3 C py 46 -0.080415 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.135461D-01 Symmetry=b1 + MO Center= -5.4D-16, -7.5D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555208 4 C px 45 0.441986 4 C px + 3 -0.188945 1 O px 7 -0.188466 1 O px + 17 -0.188945 2 O px 21 -0.188466 2 O px + 31 0.107346 3 C px 35 0.043793 3 C px + 41 -0.037307 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.347643D-01 Symmetry=a1 + MO Center= 6.4D-16, -1.3D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969021 4 C s 58 -1.560862 5 H s + 60 -1.560862 6 H s 51 0.953513 4 C pz + 37 0.240333 3 C pz 47 0.190153 4 C pz + 6 0.167364 1 O s 20 0.167364 2 O s + 43 -0.124028 4 C s 44 0.092758 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.531692D-01 Symmetry=b1 + MO Center= -1.8D-15, 1.2D-15, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910817 3 C px 49 -0.588323 4 C px + 31 0.497097 3 C px 7 -0.406401 1 O px + 21 -0.406401 2 O px 3 -0.233692 1 O px + 17 -0.233692 2 O px 45 -0.166515 4 C px + 55 0.036139 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.796092D-01 Symmetry=b2 + MO Center= -8.7D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901823 5 H s 60 -1.901823 6 H s + 50 1.891759 4 C py 36 -0.538202 3 C py + 46 0.328105 4 C py 6 -0.212375 1 O s + 20 0.212375 2 O s 5 0.068192 1 O pz + 19 -0.068192 2 O pz 32 0.063470 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.376769D-01 Symmetry=a1 + MO Center= 3.2D-16, 4.6D-15, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.471045 3 C s 51 2.308334 4 C pz + 48 -1.942443 4 C s 6 -0.890587 1 O s + 20 -0.890587 2 O s 37 0.819248 3 C pz + 8 -0.514498 1 O py 22 0.514498 2 O py + 9 -0.351093 1 O pz 23 -0.351093 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488223D-01 Symmetry=a1 + MO Center= 4.0D-16, -1.4D-14, -4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043963 3 C pz 48 -2.526870 4 C s + 51 1.816093 4 C pz 6 1.352096 1 O s + 20 1.352096 2 O s 8 0.841082 1 O py + 22 -0.841082 2 O py 33 0.285102 3 C pz + 30 0.243987 3 C s 34 -0.230983 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069883D-01 Symmetry=b2 + MO Center= -4.6D-17, 6.5D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264784 3 C py 6 1.858667 1 O s + 20 -1.858667 2 O s 50 -1.334754 4 C py + 58 -0.815588 5 H s 60 0.815588 6 H s + 9 0.711652 1 O pz 23 -0.711652 2 O pz + 8 0.542203 1 O py 22 0.542203 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519324D-01 Symmetry=b1 + MO Center= -1.5D-15, -6.0D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913284 3 C px 31 -0.759937 3 C px + 45 -0.721754 4 C px 49 0.460710 4 C px + 3 -0.109843 1 O px 17 -0.109843 2 O px + 7 -0.103028 1 O px 21 -0.103028 2 O px + 10 -0.039152 1 O d -2 24 0.039152 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.221013D-01 Symmetry=a1 + MO Center= 1.3D-16, 2.9D-14, 4.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.393917 4 C s 37 1.318165 3 C pz + 30 0.858115 3 C s 34 -0.566480 3 C s + 33 -0.487806 3 C pz 6 0.439560 1 O s + 20 0.439560 2 O s 51 -0.417063 4 C pz + 47 0.398358 4 C pz 57 0.308446 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354926D-01 Symmetry=a1 + MO Center= 2.1D-16, -1.7D-17, 7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.676718 3 C pz 34 0.839253 3 C s + 51 0.789625 4 C pz 33 -0.716260 3 C pz + 44 -0.662752 4 C s 57 -0.436888 5 H s + 59 -0.436888 6 H s 30 -0.433506 3 C s + 6 0.292661 1 O s 20 0.292661 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366613D-01 Symmetry=b1 + MO Center= 7.4D-16, 1.4D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210967 3 C px 49 -1.174575 4 C px + 45 0.849796 4 C px 31 -0.714606 3 C px + 7 -0.130033 1 O px 21 -0.130033 2 O px + 3 -0.070787 1 O px 17 -0.070787 2 O px + 41 -0.055251 3 C d 1 10 -0.039581 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.743439D-01 Symmetry=b2 + MO Center= 5.2D-17, -2.6D-14, -4.2D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036633 3 C py 36 -0.747472 3 C py + 50 -0.642396 4 C py 58 -0.438089 5 H s + 60 0.438089 6 H s 46 0.227524 4 C py + 6 -0.217919 1 O s 20 0.217919 2 O s + 8 0.209092 1 O py 22 0.209092 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.896109D-01 Symmetry=a1 + MO Center= 1.1D-15, 4.5D-15, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.963516 3 C pz 47 0.778014 4 C pz + 34 0.766524 3 C s 30 -0.678101 3 C s + 44 -0.560175 4 C s 48 -0.445353 4 C s + 33 0.403924 3 C pz 8 0.255022 1 O py + 22 -0.255022 2 O py 51 -0.249357 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116990D+00 Symmetry=b2 + MO Center= 5.2D-17, 3.8D-16, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.759283 3 C py 50 -2.770449 4 C py + 6 1.273889 1 O s 20 -1.273889 2 O s + 58 -0.949046 5 H s 60 0.949046 6 H s + 46 0.656197 4 C py 9 0.644294 1 O pz + 23 -0.644294 2 O pz 8 0.575756 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231864D+00 Symmetry=b2 + MO Center= 7.8D-18, 4.9D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.170913 4 C py 58 1.465136 5 H s + 60 -1.465136 6 H s 46 -0.991686 4 C py + 36 -0.769643 3 C py 8 0.432366 1 O py + 22 0.432366 2 O py 57 -0.385297 5 H s + 59 0.385297 6 H s 32 0.306619 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.247146D+00 Symmetry=a1 + MO Center= 1.5D-16, -3.0D-14, -6.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.127236 3 C s 48 -1.076875 4 C s + 8 -0.890264 1 O py 22 0.890264 2 O py + 4 0.588164 1 O py 18 -0.588164 2 O py + 44 0.497278 4 C s 9 -0.383544 1 O pz + 23 -0.383544 2 O pz 30 0.357066 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285722D+00 Symmetry=a1 + MO Center= -1.4D-16, -8.7D-15, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.167581 3 C s 51 1.751651 4 C pz + 37 1.321244 3 C pz 48 -0.943527 4 C s + 58 -0.932516 5 H s 60 -0.932516 6 H s + 30 -0.823209 3 C s 47 -0.652356 4 C pz + 57 0.650593 5 H s 59 0.650593 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326859D+00 Symmetry=a1 + MO Center= 2.8D-16, 2.0D-15, 3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.999609 4 C s 34 -2.797374 3 C s + 44 -1.603828 4 C s 37 -0.904402 3 C pz + 30 0.873414 3 C s 51 -0.816389 4 C pz + 58 -0.644135 5 H s 60 -0.644135 6 H s + 9 -0.370781 1 O pz 23 -0.370781 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332865D+00 Symmetry=a2 + MO Center= 1.6D-21, -1.1D-14, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.776122 1 O px 21 -0.776122 2 O px + 3 -0.694433 1 O px 17 0.694433 2 O px + 38 0.068012 3 C d -2 10 -0.046230 1 O d -2 + 24 -0.046230 2 O d -2 52 -0.042153 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408349D+00 Symmetry=b2 + MO Center= 4.1D-17, -4.2D-15, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.258819 3 C py 8 -0.667789 1 O py + 22 -0.667789 2 O py 4 0.486969 1 O py + 18 0.486969 2 O py 50 -0.476598 4 C py + 9 0.471693 1 O pz 23 -0.471693 2 O pz + 6 0.445481 1 O s 20 -0.445481 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414646D+00 Symmetry=b1 + MO Center= -4.5D-15, 1.3D-14, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986155 1 O px 21 0.986155 2 O px + 35 -0.983603 3 C px 3 -0.686178 1 O px + 17 -0.686178 2 O px 49 0.256907 4 C px + 31 0.234386 3 C px 55 -0.054751 4 C d 1 + 13 0.044839 1 O d 1 27 0.044839 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443774D+00 Symmetry=a1 + MO Center= 4.1D-15, 3.0D-15, 4.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.748797 4 C s 34 -3.722748 3 C s + 37 -3.003331 3 C pz 51 -1.136284 4 C pz + 9 1.018383 1 O pz 23 1.018383 2 O pz + 44 -0.989574 4 C s 30 0.834612 3 C s + 58 -0.549381 5 H s 60 -0.549381 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.498957D+00 Symmetry=b2 + MO Center= -6.9D-17, -3.8D-15, 6.1D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.707049 4 C py 36 -1.216840 3 C py + 5 -0.563671 1 O pz 19 0.563671 2 O pz + 57 0.561519 5 H s 59 -0.561519 6 H s + 9 0.558343 1 O pz 23 -0.558343 2 O pz + 6 -0.468538 1 O s 20 0.468538 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740295D+00 Symmetry=b1 + MO Center= -5.0D-17, 6.8D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605655 3 C d 1 55 -0.475073 4 C d 1 + 10 0.263930 1 O d -2 24 -0.263930 2 O d -2 + 35 0.215657 3 C px 7 -0.159025 1 O px + 21 -0.159025 2 O px 45 0.155015 4 C px + 49 -0.069228 4 C px 31 -0.064893 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792364D+00 Symmetry=a2 + MO Center= 3.3D-21, -1.4D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.604967 3 C d -2 13 0.283851 1 O d 1 + 27 -0.283851 2 O d 1 10 -0.255383 1 O d -2 + 24 -0.255383 2 O d -2 52 0.256205 4 C d -2 + 3 0.092589 1 O px 17 -0.092589 2 O px + 7 0.081438 1 O px 21 -0.081438 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.950981D+00 Symmetry=a1 + MO Center= 3.1D-17, 3.4D-15, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.897214 3 C pz 6 2.437814 1 O s + 20 2.437814 2 O s 48 -1.926850 4 C s + 2 -1.108222 1 O s 16 -1.108222 2 O s + 51 1.110357 4 C pz 8 0.980547 1 O py + 22 -0.980547 2 O py 34 -0.534504 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096626D+00 Symmetry=a2 + MO Center= 2.6D-22, 6.8D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957038 4 C d -2 10 0.137710 1 O d -2 + 24 0.137710 2 O d -2 13 -0.118715 1 O d 1 + 27 0.118715 2 O d 1 38 -0.083115 3 C d -2 + 3 -0.063467 1 O px 17 0.063467 2 O px + 7 0.053263 1 O px 21 -0.053263 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.178604D+00 Symmetry=a1 + MO Center= 8.9D-17, 8.2D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.763900 3 C s 48 -1.426992 4 C s + 6 -0.960114 1 O s 20 -0.960114 2 O s + 37 0.879734 3 C pz 30 -0.579285 3 C s + 2 0.463220 1 O s 16 0.463220 2 O s + 14 -0.427616 1 O d 2 28 -0.427616 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.183181D+00 Symmetry=b2 + MO Center= -2.8D-17, -6.5D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.831516 3 C py 6 1.665226 1 O s + 20 -1.665226 2 O s 2 -0.479064 1 O s + 16 0.479064 2 O s 12 0.471472 1 O d 0 + 26 -0.471472 2 O d 0 39 -0.443649 3 C d -1 + 9 0.435488 1 O pz 23 -0.435488 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208404D+00 Symmetry=b1 + MO Center= -2.9D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612433 1 O d 1 27 0.612433 2 O d 1 + 55 0.376536 4 C d 1 10 0.239150 1 O d -2 + 24 -0.239150 2 O d -2 49 0.146236 4 C px + 35 -0.097116 3 C px 45 -0.069923 4 C px + 3 0.026656 1 O px 17 0.026656 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 + MO Center= -4.6D-23, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514826 1 O d 1 27 -0.514826 2 O d 1 + 10 0.486034 1 O d -2 24 0.486034 2 O d -2 + 7 0.056651 1 O px 21 -0.056651 2 O px + 3 -0.048736 1 O px 17 0.048736 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260699D+00 Symmetry=a1 + MO Center= 1.7D-17, 9.7D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.864476 3 C pz 6 1.445393 1 O s + 20 1.445393 2 O s 34 -1.258191 3 C s + 48 -0.825557 4 C s 8 0.555736 1 O py + 22 -0.555736 2 O py 42 0.539611 3 C d 2 + 12 -0.418826 1 O d 0 26 -0.418826 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.272476D+00 Symmetry=b2 + MO Center= 4.5D-18, -1.0D-12, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.556365 3 C py 6 3.025889 1 O s + 20 -3.025889 2 O s 50 -1.919137 4 C py + 2 -1.049685 1 O s 16 1.049685 2 O s + 8 0.663681 1 O py 22 0.663681 2 O py + 58 -0.661663 5 H s 60 0.661663 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.424018D+00 Symmetry=b2 + MO Center= -3.0D-17, -4.6D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.070491 3 C py 6 0.576811 1 O s + 20 -0.576811 2 O s 14 0.435306 1 O d 2 + 28 -0.435306 2 O d 2 39 -0.409866 3 C d -1 + 11 0.388711 1 O d -1 25 0.388711 2 O d -1 + 50 -0.345517 4 C py 4 0.342750 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.466182D+00 Symmetry=a1 + MO Center= -2.1D-17, -7.7D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.069833 4 C s 56 -0.680109 4 C d 2 + 44 -0.468597 4 C s 57 -0.351995 5 H s + 59 -0.351995 6 H s 42 -0.346475 3 C d 2 + 12 -0.321146 1 O d 0 26 -0.321146 2 O d 0 + 54 0.311499 4 C d 0 51 -0.298069 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.518089D+00 Symmetry=b1 + MO Center= -3.7D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710596 4 C d 1 35 -0.585077 3 C px + 10 0.437597 1 O d -2 24 -0.437597 2 O d -2 + 13 -0.371450 1 O d 1 27 -0.371450 2 O d 1 + 7 0.336776 1 O px 21 0.336776 2 O px + 31 -0.296437 3 C px 49 0.282555 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552827D+00 Symmetry=b2 + MO Center= -3.8D-18, 6.5D-15, 6.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.811520 3 C py 6 1.363213 1 O s + 20 -1.363213 2 O s 50 -1.197630 4 C py + 53 -0.767112 4 C d -1 57 -0.641507 5 H s + 59 0.641507 6 H s 2 -0.493522 1 O s + 16 0.493522 2 O s 9 0.448508 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.643925D+00 Symmetry=a1 + MO Center= -1.5D-17, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.682454 4 C d 2 54 0.596030 4 C d 0 + 51 -0.554453 4 C pz 37 -0.456921 3 C pz + 33 -0.437862 3 C pz 42 -0.405264 3 C d 2 + 57 0.392577 5 H s 59 0.392577 6 H s + 30 -0.366378 3 C s 6 -0.280208 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907466D+00 Symmetry=a1 + MO Center= -7.5D-19, 2.9D-15, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.933223 4 C s 34 -2.413999 3 C s + 37 -1.954935 3 C pz 51 -1.341041 4 C pz + 54 0.856878 4 C d 0 42 0.600985 3 C d 2 + 33 -0.566417 3 C pz 40 -0.433372 3 C d 0 + 6 -0.411045 1 O s 20 -0.411045 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.974084D+00 Symmetry=b1 + MO Center= -1.6D-17, -1.8D-14, -7.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942655 3 C d 1 10 -0.542572 1 O d -2 + 24 0.542572 2 O d -2 55 0.527648 4 C d 1 + 7 -0.226531 1 O px 21 -0.226531 2 O px + 35 0.179070 3 C px 31 0.139261 3 C px + 45 0.099116 4 C px 13 0.075041 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.068969D+00 Symmetry=a2 + MO Center= -1.7D-26, -7.1D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.014000 3 C d -2 10 0.520533 1 O d -2 + 24 0.520533 2 O d -2 13 -0.439713 1 O d 1 + 27 0.439713 2 O d 1 7 0.238376 1 O px + 21 -0.238376 2 O px 52 -0.142782 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.241189D+00 Symmetry=b2 + MO Center= 5.9D-19, 1.3D-13, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.327143 1 O s 20 -2.327143 2 O s + 36 1.871058 3 C py 32 1.037172 3 C py + 2 -0.873417 1 O s 8 0.870630 1 O py + 16 0.873417 2 O s 22 0.870630 2 O py + 9 0.814339 1 O pz 23 -0.814339 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.319168D+00 Symmetry=a1 + MO Center= -7.3D-18, -2.5D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.358649 3 C s 6 2.170915 1 O s + 20 2.170915 2 O s 30 -1.446019 3 C s + 8 1.147043 1 O py 22 -1.147043 2 O py + 37 0.892557 3 C pz 14 -0.659475 1 O d 2 + 28 -0.659475 2 O d 2 2 -0.630098 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503471D+00 Symmetry=b2 + MO Center= -1.7D-20, 9.4D-14, -2.2D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.389937 1 O s 20 -1.389937 2 O s + 39 -1.249698 3 C d -1 36 0.964254 3 C py + 32 0.915898 3 C py 8 0.709259 1 O py + 22 0.709259 2 O py 53 -0.611349 4 C d -1 + 14 -0.543258 1 O d 2 28 0.543258 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.566307D+00 Symmetry=a1 + MO Center= 8.5D-19, 4.2D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.112163 3 C d 0 42 0.709300 3 C d 2 + 11 0.582772 1 O d -1 25 -0.582772 2 O d -1 + 37 -0.574353 3 C pz 54 -0.509874 4 C d 0 + 33 0.468910 3 C pz 48 0.444834 4 C s + 9 0.427732 1 O pz 23 0.427732 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12683171 + + moments of inertia (a.u.) + ------------------ + 308.595851976207 0.000000000000 0.000000000000 + 0.000000000000 161.427547930497 0.000000000000 + 0.000000000000 0.000000000000 147.168304045710 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.624064 0.371745 0.371745 -0.119426 + + 2 2 0 0 -21.026508 -10.513254 -10.513254 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -28.482468 -52.561373 -52.561373 76.640278 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -28.290085 -61.148058 -61.148058 94.006031 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-9.6D-06 hess= 5.4D-06 energy= -226.757554 mode=accept + new step= 1.00 predicted energy= -226.757554 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11099694 -0.71878792 + 2 o 8.0000 0.00000000 1.11099694 -0.71878792 + 3 c 6.0000 0.00000000 0.00000000 -0.06905027 + 4 c 6.0000 0.00000000 0.00000000 1.34131701 + 5 h 1.0000 0.00000000 -0.92532142 1.90190441 + 6 h 1.0000 0.00000000 0.92532142 1.90190441 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7705549680 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1194258528 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09947979 -1.35831221 1.720 + 2 0.00000000 2.09947979 -1.35831221 1.720 + 3 0.00000000 0.00000000 -0.13048609 2.000 + 4 0.00000000 0.00000000 2.53472161 2.000 + 5 0.00000000 -1.74860394 3.59407818 1.300 + 6 0.00000000 1.74860394 3.59407818 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.056 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -226.757553980528 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099480 -1.358312 0.000000 0.000533 -0.000035 + 2 o 0.000000 2.099480 -1.358312 -0.000000 -0.000533 -0.000035 + 3 c 0.000000 0.000000 -0.130486 0.000000 0.000000 0.000086 + 4 c 0.000000 0.000000 2.534722 0.000000 0.000000 -0.000081 + 5 h 0.000000 -1.748604 3.594078 0.000000 0.000024 0.000032 + 6 h 0.000000 1.748604 3.594078 0.000000 -0.000024 0.000032 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75755398 -4.2D-06 0.00044 0.00018 0.00102 0.00227 8.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28704 -0.00044 + 2 Stretch 2 3 1.28704 -0.00044 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08189 -0.00000 + 5 Stretch 4 6 1.08189 -0.00000 + 6 Bend 1 3 2 119.35976 -0.00026 + 7 Bend 1 3 4 120.32012 0.00013 + 8 Bend 2 3 4 120.32012 0.00013 + 9 Bend 3 4 5 121.20873 0.00001 + 10 Bend 3 4 6 121.20873 0.00001 + 11 Bend 5 4 6 117.58253 -0.00003 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10100327 -1.35736255 1.720 + 2 0.00000000 2.10100327 -1.35736255 1.720 + 3 0.00000000 0.00000000 -0.13099949 2.000 + 4 0.00000000 0.00000000 2.53441193 2.000 + 5 0.00000000 -1.74864646 3.59354007 1.300 + 6 0.00000000 1.74864646 3.59354007 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.68 25679184 + Stack Space remaining (MW): 26.21 26213924 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -226.7575540128 -3.32D+02 3.11D-05 4.34D-06 9.0 + d= 0,ls=0.0,diis 2 -226.7575546314 -6.19D-07 1.20D-05 3.14D-07 9.2 + d= 0,ls=0.0,diis 3 -226.7575547249 -9.35D-08 3.55D-06 3.39D-08 9.4 + + + Total DFT energy = -226.757554724926 + One electron energy = -548.256847616454 + Coulomb energy = 231.986571267552 + Exchange-Corr. energy = -28.163769593188 + Nuclear repulsion energy = 104.752205447764 + + COSMO energy = 12.924285769401 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.7s + + + COSMO solvation results + ----------------------- + + skipped: no gas phase energy + sol phase energy = -226.757554724926 + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 8.0 8.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 5.0 5.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.040568D+01 Symmetry=b2 + MO Center= 1.2D-50, -2.1D-16, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704196 1 O s 15 -0.704196 2 O s + + Vector 2 Occ=2.000000D+00 E=-2.040562D+01 Symmetry=a1 + MO Center= 3.3D-36, -1.9D-16, -7.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.704177 1 O s 15 0.704177 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.124536D+01 Symmetry=a1 + MO Center= -2.4D-18, 4.3D-17, -6.9D-02, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.996229 3 C s + + Vector 4 Occ=2.000000D+00 E=-1.109172D+01 Symmetry=a1 + MO Center= 1.1D-17, -1.3D-18, 1.3D+00, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.996075 4 C s + + Vector 5 Occ=2.000000D+00 E=-1.275421D+00 Symmetry=a1 + MO Center= -6.8D-16, 3.2D-15, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297303 1 O s 20 0.297303 2 O s + 2 0.284620 1 O s 16 0.284620 2 O s + 30 0.238912 3 C s 1 -0.133566 1 O s + 15 -0.133566 2 O s 29 -0.126556 3 C s + 33 -0.091225 3 C pz 4 0.080437 1 O py + + Vector 6 Occ=2.000000D+00 E=-1.164394D+00 Symmetry=b2 + MO Center= -3.2D-19, -3.2D-15, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366867 1 O s 20 -0.366867 2 O s + 2 0.326564 1 O s 16 -0.326564 2 O s + 32 -0.224314 3 C py 1 -0.153487 1 O s + 15 0.153487 2 O s 4 0.047644 1 O py + 18 0.047644 2 O py 5 0.042876 1 O pz + + Vector 7 Occ=2.000000D+00 E=-8.641639D-01 Symmetry=a1 + MO Center= 7.2D-32, -2.0D-16, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323099 4 C s 48 0.317633 4 C s + 33 0.216500 3 C pz 43 -0.179420 4 C s + 30 0.160758 3 C s 6 -0.132955 1 O s + 20 -0.132955 2 O s 57 0.116048 5 H s + 59 0.116048 6 H s 34 0.100107 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269796D-01 Symmetry=a1 + MO Center= -7.8D-16, 3.2D-15, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272158 3 C s 47 -0.220082 4 C pz + 6 -0.210920 1 O s 20 -0.210920 2 O s + 4 0.201063 1 O py 18 -0.201063 2 O py + 48 -0.161053 4 C s 34 0.157472 3 C s + 8 0.153003 1 O py 22 -0.153003 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359402D-01 Symmetry=a1 + MO Center= 4.7D-15, -4.4D-15, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330344 3 C pz 4 -0.265806 1 O py + 18 0.265806 2 O py 47 -0.258121 4 C pz + 8 -0.196619 1 O py 22 0.196619 2 O py + 51 -0.152819 4 C pz 6 0.115516 1 O s + 20 0.115516 2 O s 57 -0.107571 5 H s + + Vector 10 Occ=2.000000D+00 E=-5.336898D-01 Symmetry=b2 + MO Center= -7.5D-17, 9.1D-16, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284766 3 C py 46 0.236980 4 C py + 5 -0.226220 1 O pz 19 0.226220 2 O pz + 9 -0.174476 1 O pz 23 0.174476 2 O pz + 4 -0.170584 1 O py 18 -0.170584 2 O py + 50 0.153612 4 C py 6 0.145949 1 O s + + Vector 11 Occ=2.000000D+00 E=-4.868743D-01 Symmetry=b1 + MO Center= -2.6D-15, -3.5D-15, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324192 1 O px 17 0.324192 2 O px + 31 0.289252 3 C px 7 0.245917 1 O px + 21 0.245917 2 O px 35 0.174995 3 C px + 45 0.117754 4 C px 49 0.089417 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.569711D-01 Symmetry=b2 + MO Center= 2.7D-16, 1.4D-15, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313023 4 C py 58 -0.244888 5 H s + 60 0.244888 6 H s 32 -0.217562 3 C py + 4 0.203322 1 O py 18 0.203322 2 O py + 57 -0.201016 5 H s 59 0.201016 6 H s + 8 0.161173 1 O py 22 0.161173 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420666D-01 Symmetry=a1 + MO Center= -2.5D-16, 7.0D-15, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384561 1 O pz 19 0.384561 2 O pz + 9 0.338885 1 O pz 23 0.338885 2 O pz + 48 -0.270915 4 C s 47 0.230816 4 C pz + 33 -0.197386 3 C pz 51 0.139149 4 C pz + 58 0.113659 5 H s 60 0.113659 6 H s + + Vector 14 Occ=2.000000D+00 E=-3.354653D-01 Symmetry=a2 + MO Center= -3.0D-17, 1.4D-15, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428558 1 O px 17 -0.428558 2 O px + 7 0.392001 1 O px 21 -0.392001 2 O px + 38 -0.041351 3 C d -2 + + Vector 15 Occ=2.000000D+00 E=-3.218208D-01 Symmetry=b2 + MO Center= -9.4D-17, -7.0D-15, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316487 1 O py 5 -0.315085 1 O pz + 18 0.316487 2 O py 19 0.315085 2 O pz + 8 0.286560 1 O py 22 0.286560 2 O py + 9 -0.259527 1 O pz 23 0.259527 2 O pz + 36 0.108092 3 C py 46 -0.080612 4 C py + + Vector 16 Occ=2.000000D+00 E=-2.135010D-01 Symmetry=b1 + MO Center= 2.4D-16, 1.3D-15, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555236 4 C px 45 0.441967 4 C px + 3 -0.188991 1 O px 7 -0.188487 1 O px + 17 -0.188991 2 O px 21 -0.188487 2 O px + 31 0.107386 3 C px 35 0.043748 3 C px + 41 -0.037287 3 C d 1 + + Vector 17 Occ=0.000000D+00 E= 3.348038D-01 Symmetry=a1 + MO Center= 1.6D-15, -1.2D-14, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969555 4 C s 58 -1.560895 5 H s + 60 -1.560895 6 H s 51 0.953180 4 C pz + 37 0.239912 3 C pz 47 0.190196 4 C pz + 6 0.167278 1 O s 20 0.167278 2 O s + 43 -0.124023 4 C s 44 0.092694 4 C s + + Vector 18 Occ=0.000000D+00 E= 3.530076D-01 Symmetry=b1 + MO Center= 1.3D-15, 1.8D-15, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910456 3 C px 49 -0.588132 4 C px + 31 0.497077 3 C px 7 -0.406171 1 O px + 21 -0.406171 2 O px 3 -0.233701 1 O px + 17 -0.233701 2 O px 45 -0.166511 4 C px + 55 0.036113 4 C d 1 + + Vector 19 Occ=0.000000D+00 E= 3.796524D-01 Symmetry=b2 + MO Center= -5.3D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902263 5 H s 60 -1.902263 6 H s + 50 1.892325 4 C py 36 -0.538966 3 C py + 46 0.328127 4 C py 6 -0.212749 1 O s + 20 0.212749 2 O s 5 0.068101 1 O pz + 19 -0.068101 2 O pz 32 0.063440 3 C py + + Vector 20 Occ=0.000000D+00 E= 5.376157D-01 Symmetry=a1 + MO Center= -1.7D-15, -1.2D-14, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.469363 3 C s 51 2.305081 4 C pz + 48 -1.938960 4 C s 6 -0.891366 1 O s + 20 -0.891366 2 O s 37 0.816592 3 C pz + 8 -0.515951 1 O py 22 0.515951 2 O py + 9 -0.350343 1 O pz 23 -0.350343 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487349D-01 Symmetry=a1 + MO Center= -1.1D-15, -1.5D-15, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.039073 3 C pz 48 -2.526143 4 C s + 51 1.817685 4 C pz 6 1.346570 1 O s + 20 1.346570 2 O s 8 0.839122 1 O py + 22 -0.839122 2 O py 33 0.285551 3 C pz + 30 0.243392 3 C s 34 -0.221582 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.071228D-01 Symmetry=b2 + MO Center= -4.5D-17, 1.6D-14, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.267135 3 C py 6 1.859996 1 O s + 20 -1.859996 2 O s 50 -1.334867 4 C py + 58 -0.815242 5 H s 60 0.815242 6 H s + 9 0.711253 1 O pz 23 -0.711253 2 O pz + 8 0.543639 1 O py 22 0.543639 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519852D-01 Symmetry=b1 + MO Center= 1.4D-16, 3.6D-16, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913216 3 C px 31 -0.760056 3 C px + 45 -0.721693 4 C px 49 0.460726 4 C px + 3 -0.109911 1 O px 17 -0.109911 2 O px + 7 -0.102975 1 O px 21 -0.102975 2 O px + 10 -0.039129 1 O d -2 24 0.039129 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 9.217440D-01 Symmetry=a1 + MO Center= -1.1D-15, 3.3D-14, 2.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.390785 4 C s 37 1.327817 3 C pz + 30 0.856456 3 C s 34 -0.564041 3 C s + 33 -0.494447 3 C pz 6 0.441279 1 O s + 20 0.441279 2 O s 51 -0.411132 4 C pz + 47 0.395241 4 C pz 57 0.304901 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354653D-01 Symmetry=a1 + MO Center= -2.9D-14, -1.9D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.664230 3 C pz 34 0.843167 3 C s + 51 0.791905 4 C pz 33 -0.713058 3 C pz + 44 -0.663743 4 C s 30 -0.439831 3 C s + 57 -0.439168 5 H s 59 -0.439168 6 H s + 6 0.287953 1 O s 20 0.287953 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366670D-01 Symmetry=b1 + MO Center= 3.0D-14, 3.3D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210707 3 C px 49 -1.174445 4 C px + 45 0.849870 4 C px 31 -0.714615 3 C px + 7 -0.129986 1 O px 21 -0.129986 2 O px + 3 -0.070757 1 O px 17 -0.070757 2 O px + 41 -0.055194 3 C d 1 10 -0.039562 1 O d -2 + + Vector 27 Occ=0.000000D+00 E= 9.742465D-01 Symmetry=b2 + MO Center= -3.9D-17, 6.0D-15, -4.3D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.036824 3 C py 36 -0.749659 3 C py + 50 -0.640590 4 C py 58 -0.437248 5 H s + 60 0.437248 6 H s 46 0.227087 4 C py + 6 -0.219069 1 O s 20 0.219069 2 O s + 8 0.208922 1 O py 22 0.208922 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.892994D-01 Symmetry=a1 + MO Center= -6.3D-17, -2.7D-14, 3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.964904 3 C pz 47 0.779038 4 C pz + 34 0.772267 3 C s 30 -0.676509 3 C s + 44 -0.559538 4 C s 48 -0.449252 4 C s + 33 0.401430 3 C pz 8 0.252378 1 O py + 22 -0.252378 2 O py 51 -0.250488 4 C pz + + Vector 29 Occ=0.000000D+00 E= 1.116882D+00 Symmetry=b2 + MO Center= -2.9D-17, 1.4D-15, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.760101 3 C py 50 -2.771327 4 C py + 6 1.274080 1 O s 20 -1.274080 2 O s + 58 -0.949548 5 H s 60 0.949548 6 H s + 46 0.656314 4 C py 9 0.643802 1 O pz + 23 -0.643802 2 O pz 8 0.575710 1 O py + + Vector 30 Occ=0.000000D+00 E= 1.231953D+00 Symmetry=b2 + MO Center= -4.3D-18, 2.3D-14, 9.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.170191 4 C py 58 1.465044 5 H s + 60 -1.465044 6 H s 46 -0.991544 4 C py + 36 -0.768423 3 C py 8 0.432092 1 O py + 22 0.432092 2 O py 57 -0.385446 5 H s + 59 0.385446 6 H s 32 0.306156 3 C py + + Vector 31 Occ=0.000000D+00 E= 1.246892D+00 Symmetry=a1 + MO Center= -1.3D-16, 1.7D-15, -6.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.135600 3 C s 48 -1.080199 4 C s + 8 -0.891838 1 O py 22 0.891838 2 O py + 4 0.588367 1 O py 18 -0.588367 2 O py + 44 0.497952 4 C s 9 -0.383486 1 O pz + 23 -0.383486 2 O pz 30 0.355337 3 C s + + Vector 32 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=a1 + MO Center= -3.8D-18, -9.3D-15, 1.3D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 3.171620 3 C s 51 1.753362 4 C pz + 37 1.324657 3 C pz 48 -0.949669 4 C s + 58 -0.931927 5 H s 60 -0.931927 6 H s + 30 -0.825824 3 C s 47 -0.652879 4 C pz + 57 0.650944 5 H s 59 0.650944 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=a1 + MO Center= -9.1D-17, -7.6D-15, 3.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.005360 4 C s 34 -2.800480 3 C s + 44 -1.605439 4 C s 37 -0.907514 3 C pz + 30 0.874339 3 C s 51 -0.816924 4 C pz + 58 -0.645432 5 H s 60 -0.645432 6 H s + 9 -0.369731 1 O pz 23 -0.369731 2 O pz + + Vector 34 Occ=0.000000D+00 E= 1.332724D+00 Symmetry=a2 + MO Center= -1.8D-21, -1.5D-14, -7.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.775957 1 O px 21 -0.775957 2 O px + 3 -0.694468 1 O px 17 0.694468 2 O px + 38 0.067898 3 C d -2 10 -0.046092 1 O d -2 + 24 -0.046092 2 O d -2 52 -0.042202 4 C d -2 + + Vector 35 Occ=0.000000D+00 E= 1.408229D+00 Symmetry=b2 + MO Center= 5.8D-17, 3.2D-14, -3.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.253593 3 C py 8 -0.667268 1 O py + 22 -0.667268 2 O py 4 0.487178 1 O py + 18 0.487178 2 O py 9 0.472262 1 O pz + 23 -0.472262 2 O pz 50 -0.470422 4 C py + 6 0.444302 1 O s 20 -0.444302 2 O s + + Vector 36 Occ=0.000000D+00 E= 1.414701D+00 Symmetry=b1 + MO Center= -1.9D-15, 1.6D-14, -7.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.986144 1 O px 21 0.986144 2 O px + 35 -0.983250 3 C px 3 -0.686149 1 O px + 17 -0.686149 2 O px 49 0.256527 4 C px + 31 0.234396 3 C px 55 -0.054646 4 C d 1 + 13 0.044771 1 O d 1 27 0.044771 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 1.443561D+00 Symmetry=a1 + MO Center= 1.4D-15, -2.6D-14, 3.9D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.736989 4 C s 34 -3.709641 3 C s + 37 -2.995381 3 C pz 51 -1.129522 4 C pz + 9 1.018351 1 O pz 23 1.018351 2 O pz + 44 -0.987520 4 C s 30 0.831871 3 C s + 58 -0.550482 5 H s 60 -0.550482 6 H s + + Vector 38 Occ=0.000000D+00 E= 1.499126D+00 Symmetry=b2 + MO Center= 1.1D-17, -8.4D-15, 6.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.709653 4 C py 36 -1.222459 3 C py + 5 -0.563108 1 O pz 19 0.563108 2 O pz + 57 0.562431 5 H s 59 -0.562431 6 H s + 9 0.557116 1 O pz 23 -0.557116 2 O pz + 6 -0.471331 1 O s 20 0.471331 2 O s + + Vector 39 Occ=0.000000D+00 E= 1.740276D+00 Symmetry=b1 + MO Center= 6.8D-17, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.605812 3 C d 1 55 -0.475229 4 C d 1 + 10 0.263721 1 O d -2 24 -0.263721 2 O d -2 + 35 0.214818 3 C px 7 -0.158568 1 O px + 21 -0.158568 2 O px 45 0.154904 4 C px + 49 -0.068839 4 C px 31 -0.064513 3 C px + + Vector 40 Occ=0.000000D+00 E= 1.792189D+00 Symmetry=a2 + MO Center= 8.6D-22, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.604945 3 C d -2 13 0.283477 1 O d 1 + 27 -0.283477 2 O d 1 10 -0.255957 1 O d -2 + 24 -0.255957 2 O d -2 52 0.255912 4 C d -2 + 3 0.092411 1 O px 17 -0.092411 2 O px + 7 0.081600 1 O px 21 -0.081600 2 O px + + Vector 41 Occ=0.000000D+00 E= 1.951363D+00 Symmetry=a1 + MO Center= 8.4D-18, 4.6D-14, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.888374 3 C pz 6 2.436588 1 O s + 20 2.436588 2 O s 48 -1.917490 4 C s + 2 -1.108695 1 O s 16 -1.108695 2 O s + 51 1.106667 4 C pz 8 0.980837 1 O py + 22 -0.980837 2 O py 34 -0.542567 3 C s + + Vector 42 Occ=0.000000D+00 E= 2.096643D+00 Symmetry=a2 + MO Center= 1.5D-22, 8.3D-15, 1.2D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.957116 4 C d -2 10 0.138084 1 O d -2 + 24 0.138084 2 O d -2 13 -0.118051 1 O d 1 + 27 0.118051 2 O d 1 38 -0.082999 3 C d -2 + 3 -0.063460 1 O px 17 0.063460 2 O px + 7 0.053293 1 O px 21 -0.053293 2 O px + + Vector 43 Occ=0.000000D+00 E= 2.178828D+00 Symmetry=a1 + MO Center= 1.8D-16, 5.9D-13, -2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.768028 3 C s 48 -1.427714 4 C s + 6 -0.961215 1 O s 20 -0.961215 2 O s + 37 0.878706 3 C pz 30 -0.580581 3 C s + 2 0.462284 1 O s 16 0.462284 2 O s + 14 -0.427852 1 O d 2 28 -0.427852 2 O d 2 + + Vector 44 Occ=0.000000D+00 E= 2.182811D+00 Symmetry=b2 + MO Center= 5.4D-20, -4.8D-13, -4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.834575 3 C py 6 1.668111 1 O s + 20 -1.668111 2 O s 2 -0.480185 1 O s + 16 0.480185 2 O s 12 0.471453 1 O d 0 + 26 -0.471453 2 O d 0 39 -0.444160 3 C d -1 + 9 0.436115 1 O pz 23 -0.436115 2 O pz + + Vector 45 Occ=0.000000D+00 E= 2.208521D+00 Symmetry=b1 + MO Center= 1.3D-16, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612871 1 O d 1 27 0.612871 2 O d 1 + 55 0.376202 4 C d 1 10 0.238314 1 O d -2 + 24 -0.238314 2 O d -2 49 0.146249 4 C px + 35 -0.097093 3 C px 45 -0.069948 4 C px + 3 0.026598 1 O px 17 0.026598 2 O px + + Vector 46 Occ=0.000000D+00 E= 2.236461D+00 Symmetry=a2 + MO Center= -4.3D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.515511 1 O d 1 27 -0.515511 2 O d 1 + 10 0.485287 1 O d -2 24 0.485287 2 O d -2 + 7 0.056345 1 O px 21 -0.056345 2 O px + 3 -0.048463 1 O px 17 0.048463 2 O px + + Vector 47 Occ=0.000000D+00 E= 2.260718D+00 Symmetry=a1 + MO Center= 3.5D-17, 7.6D-13, -2.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.861267 3 C pz 6 1.437492 1 O s + 20 1.437492 2 O s 34 -1.247523 3 C s + 48 -0.825621 4 C s 8 0.553461 1 O py + 22 -0.553461 2 O py 42 0.538553 3 C d 2 + 12 -0.418295 1 O d 0 26 -0.418295 2 O d 0 + + Vector 48 Occ=0.000000D+00 E= 2.272454D+00 Symmetry=b2 + MO Center= -2.1D-17, -8.0D-13, -4.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.551038 3 C py 6 3.022242 1 O s + 20 -3.022242 2 O s 50 -1.916729 4 C py + 2 -1.050062 1 O s 16 1.050062 2 O s + 8 0.665498 1 O py 22 0.665498 2 O py + 58 -0.660696 5 H s 60 0.660696 6 H s + + Vector 49 Occ=0.000000D+00 E= 2.422215D+00 Symmetry=b2 + MO Center= 4.5D-18, -1.3D-15, -5.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.093968 3 C py 6 0.596578 1 O s + 20 -0.596578 2 O s 14 0.436889 1 O d 2 + 28 -0.436889 2 O d 2 39 -0.410367 3 C d -1 + 11 0.388124 1 O d -1 25 0.388124 2 O d -1 + 50 -0.358819 4 C py 4 0.341921 1 O py + + Vector 50 Occ=0.000000D+00 E= 2.466308D+00 Symmetry=a1 + MO Center= 5.5D-18, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.068578 4 C s 56 -0.679105 4 C d 2 + 44 -0.468653 4 C s 57 -0.351463 5 H s + 59 -0.351463 6 H s 42 -0.346995 3 C d 2 + 12 -0.321536 1 O d 0 26 -0.321536 2 O d 0 + 54 0.311803 4 C d 0 51 -0.298630 4 C pz + + Vector 51 Occ=0.000000D+00 E= 2.518002D+00 Symmetry=b1 + MO Center= 2.2D-22, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.710294 4 C d 1 35 -0.585100 3 C px + 10 0.438471 1 O d -2 24 -0.438471 2 O d -2 + 13 -0.370705 1 O d 1 27 -0.370705 2 O d 1 + 7 0.336815 1 O px 21 0.336815 2 O px + 31 -0.296181 3 C px 49 0.282417 4 C px + + Vector 52 Occ=0.000000D+00 E= 2.552909D+00 Symmetry=b2 + MO Center= -3.9D-19, 3.7D-15, 6.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.809538 3 C py 6 1.362149 1 O s + 20 -1.362149 2 O s 50 -1.196398 4 C py + 53 -0.767894 4 C d -1 57 -0.641729 5 H s + 59 0.641729 6 H s 2 -0.493673 1 O s + 16 0.493673 2 O s 9 0.447290 1 O pz + + Vector 53 Occ=0.000000D+00 E= 2.643965D+00 Symmetry=a1 + MO Center= -9.9D-18, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.683450 4 C d 2 54 0.594836 4 C d 0 + 51 -0.553108 4 C pz 37 -0.456924 3 C pz + 33 -0.436880 3 C pz 42 -0.405344 3 C d 2 + 57 0.393132 5 H s 59 0.393132 6 H s + 30 -0.366539 3 C s 6 -0.280939 1 O s + + Vector 54 Occ=0.000000D+00 E= 2.907335D+00 Symmetry=a1 + MO Center= 8.8D-18, -4.0D-16, 4.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.932771 4 C s 34 -2.413365 3 C s + 37 -1.954724 3 C pz 51 -1.341038 4 C pz + 54 0.857406 4 C d 0 42 0.600318 3 C d 2 + 33 -0.566587 3 C pz 40 -0.433898 3 C d 0 + 6 -0.411256 1 O s 20 -0.411256 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.973158D+00 Symmetry=b1 + MO Center= 6.9D-18, -3.3D-14, -7.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.942177 3 C d 1 10 -0.542196 1 O d -2 + 24 0.542196 2 O d -2 55 0.528079 4 C d 1 + 7 -0.226198 1 O px 21 -0.226198 2 O px + 35 0.178450 3 C px 31 0.138791 3 C px + 45 0.099001 4 C px 13 0.074095 1 O d 1 + + Vector 56 Occ=0.000000D+00 E= 3.069030D+00 Symmetry=a2 + MO Center= -4.3D-23, 9.1D-15, -3.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.013951 3 C d -2 10 0.520894 1 O d -2 + 24 0.520894 2 O d -2 13 -0.439127 1 O d 1 + 27 0.439127 2 O d 1 7 0.238248 1 O px + 21 -0.238248 2 O px 52 -0.142662 4 C d -2 + + Vector 57 Occ=0.000000D+00 E= 3.240744D+00 Symmetry=b2 + MO Center= -3.7D-20, 7.2D-14, -3.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.327367 1 O s 20 -2.327367 2 O s + 36 1.872574 3 C py 32 1.037491 3 C py + 2 -0.873058 1 O s 8 0.870993 1 O py + 16 0.873058 2 O s 22 0.870993 2 O py + 9 0.813776 1 O pz 23 -0.813776 2 O pz + + Vector 58 Occ=0.000000D+00 E= 3.318973D+00 Symmetry=a1 + MO Center= 4.7D-17, -2.0D-13, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -2.358563 3 C s 6 2.171630 1 O s + 20 2.171630 2 O s 30 -1.444449 3 C s + 8 1.148342 1 O py 22 -1.148342 2 O py + 37 0.894026 3 C pz 14 -0.660265 1 O d 2 + 28 -0.660265 2 O d 2 2 -0.631109 1 O s + + Vector 59 Occ=0.000000D+00 E= 3.503029D+00 Symmetry=b2 + MO Center= -2.2D-21, 1.0D-13, -2.1D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.387762 1 O s 20 -1.387762 2 O s + 39 -1.249054 3 C d -1 36 0.963545 3 C py + 32 0.914693 3 C py 8 0.708549 1 O py + 22 0.708549 2 O py 53 -0.611511 4 C d -1 + 14 -0.543211 1 O d 2 28 0.543211 2 O d 2 + + Vector 60 Occ=0.000000D+00 E= 3.565792D+00 Symmetry=a1 + MO Center= -3.4D-19, 5.3D-15, -2.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.111275 3 C d 0 42 0.710167 3 C d 2 + 11 0.583775 1 O d -1 25 -0.583775 2 O d -1 + 37 -0.572575 3 C pz 54 -0.509642 4 C d 0 + 33 0.468993 3 C pz 48 0.443518 4 C s + 9 0.427804 1 O pz 23 0.427804 2 O pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12649695 + + moments of inertia (a.u.) + ------------------ + 308.698261151828 0.000000000000 0.000000000000 + 0.000000000000 161.324942753275 0.000000000000 + 0.000000000000 0.000000000000 147.373318398553 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.621763 0.366005 0.366005 -0.110246 + + 2 2 0 0 -21.027310 -10.513655 -10.513655 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -28.492710 -52.617838 -52.617838 76.742965 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.286705 -61.117561 -61.117561 93.948418 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-1.7D-06 hess= 1.0D-06 energy= -226.757555 mode=accept + new step= 1.00 predicted energy= -226.757555 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11180313 -0.71828538 + 2 o 8.0000 0.00000000 1.11180313 -0.71828538 + 3 c 6.0000 0.00000000 0.00000000 -0.06932195 + 4 c 6.0000 0.00000000 0.00000000 1.34115313 + 5 h 1.0000 0.00000000 -0.92534393 1.90161965 + 6 h 1.0000 0.00000000 0.92534393 1.90161965 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7522054478 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1102460103 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + NWChem DFT Module + ----------------- + + + new potential + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10100327 -1.35736255 1.720 + 2 0.00000000 2.10100327 -1.35736255 1.720 + 3 0.00000000 0.00000000 -0.13099949 2.000 + 4 0.00000000 0.00000000 2.53441193 2.000 + 5 0.00000000 -1.74864646 3.59354007 1.300 + 6 0.00000000 1.74864646 3.59354007 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -226.757554724926 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 32 + Alpha electrons : 16 + Beta electrons : 16 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 60 + number of shells: 28 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + new potential + + + + charge = -2.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101003 -1.357363 0.000000 -0.000117 0.000080 + 2 o 0.000000 2.101003 -1.357363 0.000000 0.000117 0.000080 + 3 c 0.000000 0.000000 -0.130999 0.000000 0.000000 -0.000211 + 4 c 0.000000 0.000000 2.534412 0.000000 0.000000 0.000057 + 5 h 0.000000 -1.748646 3.593540 0.000000 0.000042 -0.000004 + 6 h 0.000000 1.748646 3.593540 0.000000 -0.000042 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 0.00006 + 2 Stretch 2 3 1.28735 0.00006 + 3 Stretch 3 4 1.41048 0.00005 + 4 Stretch 4 5 1.08184 -0.00004 + 5 Stretch 4 6 1.08184 -0.00004 + 6 Bend 1 3 2 119.45548 0.00011 + 7 Bend 1 3 4 120.27226 -0.00005 + 8 Bend 2 3 4 120.27226 -0.00005 + 9 Bend 3 4 5 121.20264 0.00001 + 10 Bend 3 4 6 121.20264 0.00001 + 11 Bend 5 4 6 117.59472 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 0.00006 + 2 Stretch 2 3 1.28735 0.00006 + 3 Stretch 3 4 1.41048 0.00005 + 4 Stretch 4 5 1.08184 -0.00004 + 5 Stretch 4 6 1.08184 -0.00004 + 6 Bend 1 3 2 119.45548 0.00011 + 7 Bend 1 3 4 120.27226 -0.00005 + 8 Bend 2 3 4 120.27226 -0.00005 + 9 Bend 3 4 5 121.20264 0.00001 + 10 Bend 3 4 6 121.20264 0.00001 + 11 Bend 5 4 6 117.59472 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11180313 -0.71828538 + 2 o 8.0000 0.00000000 1.11180313 -0.71828538 + 3 c 6.0000 0.00000000 0.00000000 -0.06932195 + 4 c 6.0000 0.00000000 0.00000000 1.34115313 + 5 h 1.0000 0.00000000 -0.92534393 1.90161965 + 6 h 1.0000 0.00000000 0.92534393 1.90161965 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7522054478 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1102460103 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28735 -0.06749 + 2 Stretch 2 3 1.28735 -0.06749 + 3 Stretch 3 4 1.41048 0.08169 + 4 Stretch 4 5 1.08184 0.00924 + 5 Stretch 4 6 1.08184 0.00924 + 6 Bend 1 3 2 119.45548 8.07530 + 7 Bend 1 3 4 120.27226 -4.03765 + 8 Bend 2 3 4 120.27226 -4.03765 + 9 Bend 3 4 5 121.20264 1.06010 + 10 Bend 3 4 6 121.20264 1.06010 + 11 Bend 5 4 6 117.59472 -2.12021 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43273 | 1.28735 + 3 c | 2 o | 2.43273 | 1.28735 + 4 c | 3 c | 2.66541 | 1.41048 + 5 h | 4 c | 2.04439 | 1.08184 + 6 h | 4 c | 2.04439 | 1.08184 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.46 + 1 o | 3 c | 4 c | 120.27 + 2 o | 3 c | 4 c | 120.27 + 3 c | 4 c | 5 h | 121.20 + 3 c | 4 c | 6 h | 121.20 + 5 h | 4 c | 6 h | 117.59 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 9.5s wall: 9.5s + + + NWChem Input Module + ------------------- + + + old potential + ------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + old potential + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.928 angstrom**2 + molecular volume = 70.318 angstrom**3 + G(cav/disp) = 1.305 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 9.7s + + + Loading old vectors from job with title : + +new potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 9.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.503626534582 + -elcefc- energy = -13.340958159501 + -efcefc- energy = 0.421414860250 + -lambda- energy = 0.002749047790 + -solnrg- energy = -0.415916764669 + -allefc- energy = -0.837331624919 -0.842829720500 + -ecos - energy = 12.925041394832 + Alternative 2 + -atmefc- energy = 12.503626534582 + -elcefc- energy = -13.340958159501 + -solnrg- energy = -0.418665812459 + -allefc- energy = -0.837331624919 + -ecos - energy = 12.925041394832 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7267593314 3.91D-01 9.15D-02 10.0 + Alternative 1 + -atmefc- energy = 12.549188448745 + -elcefc- energy = -13.395899690480 + -efcefc- energy = 0.425969978127 + -lambda- energy = 0.002614357260 + -solnrg- energy = -0.420741263607 + -allefc- energy = -0.846711241734 -0.851939956254 + -ecos - energy = 12.975158426873 + Alternative 2 + -atmefc- energy = 12.549188448745 + -elcefc- energy = -13.395899690480 + -solnrg- energy = -0.423355620867 + -allefc- energy = -0.846711241734 + -ecos - energy = 12.975158426873 + 2 -226.7416683802 3.75D-02 2.17D-02 10.2 + Alternative 1 + -atmefc- energy = 12.559763318300 + -elcefc- energy = -13.408913152929 + -efcefc- energy = 0.427157535583 + -lambda- energy = 0.002582618268 + -solnrg- energy = -0.421992299046 + -allefc- energy = -0.849149834629 -0.854315071166 + -ecos - energy = 12.986920853883 + Alternative 2 + -atmefc- energy = 12.559763318300 + -elcefc- energy = -13.408913152929 + -solnrg- energy = -0.424574917314 + -allefc- energy = -0.849149834629 + -ecos - energy = 12.986920853883 + 3 -226.7419966780 4.70D-03 2.84D-03 10.4 + Alternative 1 + -atmefc- energy = 12.561853435655 + -elcefc- energy = -13.411552468208 + -efcefc- energy = 0.427426912644 + -lambda- energy = 0.002577396367 + -solnrg- energy = -0.422272119909 + -allefc- energy = -0.849699032553 -0.854853825288 + -ecos - energy = 12.989280348299 + Alternative 2 + -atmefc- energy = 12.561853435655 + -elcefc- energy = -13.411552468208 + -solnrg- energy = -0.424849516276 + -allefc- energy = -0.849699032553 + -ecos - energy = 12.989280348299 + 4 -226.7420014334 1.11D-03 6.34D-04 10.6 + Alternative 1 + -atmefc- energy = 12.562337069015 + -elcefc- energy = -13.412164443764 + -efcefc- energy = 0.427489825086 + -lambda- energy = 0.002576137712 + -solnrg- energy = -0.422337549663 + -allefc- energy = -0.849827374749 -0.854979650172 + -ecos - energy = 12.989826894101 + Alternative 2 + -atmefc- energy = 12.562337069015 + -elcefc- energy = -13.412164443764 + -solnrg- energy = -0.424913687374 + -allefc- energy = -0.849827374749 + -ecos - energy = 12.989826894101 + 5 -226.7420016861 2.61D-04 1.47D-04 10.8 + Alternative 1 + -atmefc- energy = 12.562449775755 + -elcefc- energy = -13.412307044784 + -efcefc- energy = 0.427504477020 + -lambda- energy = 0.002575842506 + -solnrg- energy = -0.422352792009 + -allefc- energy = -0.849857269029 -0.855008954040 + -ecos - energy = 12.989954252775 + Alternative 2 + -atmefc- energy = 12.562449775755 + -elcefc- energy = -13.412307044784 + -solnrg- energy = -0.424928634515 + -allefc- energy = -0.849857269029 + -ecos - energy = 12.989954252775 + 6 -226.7420016998 6.10D-05 3.48D-05 11.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7420016998 + (electrostatic) solvation energy = 226.7420016998 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.742001699754 + One-electron energy = -545.843729921573 + Two-electron energy = 202.738515813633 + Nuclear repulsion energy = 103.373258155412 + COSMO energy = 12.989954252775 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Final eigenvalues + ----------------- + + 1 + 1 -20.3956 + 2 -20.3956 + 3 -11.2400 + 4 -11.1019 + 5 -1.2323 + 6 -1.1212 + 7 -0.9034 + 8 -0.6277 + 9 -0.5379 + 10 -0.5233 + 11 -0.4649 + 12 -0.4362 + 13 -0.3480 + 14 -0.3212 + 15 -0.3007 + 16 -0.2333 + 17 0.3322 + 18 0.3425 + 19 0.3658 + 20 0.5364 + 21 0.5535 + 22 0.5816 + 23 0.8395 + 24 0.8871 + 25 0.9297 + 26 0.9313 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.232326D+00 Symmetry=a1 + MO Center= 1.4D-16, 3.6D-15, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308848 1 O s 20 0.308848 2 O s + 2 0.283990 1 O s 16 0.283990 2 O s + 30 0.227111 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121184D+00 Symmetry=b2 + MO Center= 8.2D-31, -3.9D-15, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382666 1 O s 20 -0.382666 2 O s + 2 0.330486 1 O s 16 -0.330486 2 O s + 32 -0.190293 3 C py 1 -0.154979 1 O s + 15 0.154979 2 O s + + Vector 7 Occ=2.000000D+00 E=-9.034288D-01 Symmetry=a1 + MO Center= 4.3D-16, -8.6D-17, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323933 4 C s 48 0.309689 4 C s + 33 0.231750 3 C pz 30 0.179906 3 C s + 43 -0.180694 4 C s + + Vector 8 Occ=2.000000D+00 E=-6.276806D-01 Symmetry=a1 + MO Center= 7.4D-33, 2.9D-17, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281156 4 C pz 30 0.268403 3 C s + 48 -0.178031 4 C s 6 -0.176608 1 O s + 20 -0.176608 2 O s 34 0.174609 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.378885D-01 Symmetry=b2 + MO Center= 1.2D-32, -2.1D-17, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334315 4 C py 32 0.215033 3 C py + 50 0.188354 4 C py 57 -0.183738 5 H s + 59 0.183738 6 H s 5 -0.166705 1 O pz + 19 0.166705 2 O pz 58 -0.150994 5 H s + 60 0.150994 6 H s + + Vector 10 Occ=2.000000D+00 E=-5.232912D-01 Symmetry=a1 + MO Center= 2.3D-18, 6.5D-17, -4.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341085 3 C pz 4 -0.290697 1 O py + 18 0.290697 2 O py 47 -0.247678 4 C pz + 8 -0.224403 1 O py 22 0.224403 2 O py + 51 -0.164224 4 C pz + + Vector 11 Occ=2.000000D+00 E=-4.649181D-01 Symmetry=b1 + MO Center= 3.1D-17, -3.4D-15, -3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310606 1 O px 17 0.310606 2 O px + 31 0.285455 3 C px 7 0.241524 1 O px + 21 0.241524 2 O px 35 0.186152 3 C px + 45 0.156194 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362092D-01 Symmetry=b2 + MO Center= 2.9D-16, 5.8D-16, 1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287872 3 C py 46 -0.232261 4 C py + 5 -0.224072 1 O pz 19 0.224072 2 O pz + 4 -0.208608 1 O py 18 -0.208608 2 O py + 58 0.201044 5 H s 60 -0.201044 6 H s + 9 -0.186998 1 O pz 23 0.186998 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480293D-01 Symmetry=a1 + MO Center= -9.8D-16, -4.0D-16, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386188 1 O pz 19 0.386188 2 O pz + 9 0.343775 1 O pz 23 0.343775 2 O pz + 48 -0.258654 4 C s 47 0.185129 4 C pz + 33 -0.174252 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.212425D-01 Symmetry=a2 + MO Center= -3.0D-16, 3.5D-15, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427678 1 O px 17 -0.427678 2 O px + 7 0.395406 1 O px 21 -0.395406 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.007471D-01 Symmetry=b2 + MO Center= 5.7D-31, 9.0D-17, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.349980 1 O py 18 0.349980 2 O py + 8 0.323980 1 O py 22 0.323980 2 O py + 5 -0.282366 1 O pz 19 0.282366 2 O pz + 9 -0.229044 1 O pz 23 0.229044 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.333165D-01 Symmetry=b1 + MO Center= 8.1D-16, 3.8D-17, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505435 4 C px 45 0.425177 4 C px + 3 -0.224235 1 O px 17 -0.224235 2 O px + 7 -0.220898 1 O px 21 -0.220898 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.321634D-01 Symmetry=a1 + MO Center= 5.7D-17, 2.6D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.930395 4 C s 58 -1.569275 5 H s + 60 -1.569275 6 H s 51 0.966287 4 C pz + 37 0.238071 3 C pz 47 0.194975 4 C pz + + Vector 18 Occ=0.000000D+00 E= 3.425165D-01 Symmetry=b1 + MO Center= 3.1D-15, 6.1D-16, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900955 3 C px 49 -0.680077 4 C px + 31 0.489862 3 C px 7 -0.358228 1 O px + 21 -0.358228 2 O px 3 -0.210248 1 O px + 17 -0.210248 2 O px 45 -0.188097 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.657955D-01 Symmetry=b2 + MO Center= 1.6D-30, -5.4D-16, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901186 5 H s 60 -1.901186 6 H s + 50 1.886162 4 C py 36 -0.448147 3 C py + 46 0.316390 4 C py + + Vector 20 Occ=0.000000D+00 E= 5.364204D-01 Symmetry=a1 + MO Center= -1.4D-15, 5.2D-17, 1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.617705 3 C s 51 2.462840 4 C pz + 48 -2.373097 4 C s 37 0.947189 3 C pz + 6 -0.746672 1 O s 20 -0.746672 2 O s + 8 -0.461181 1 O py 22 0.461181 2 O py + 9 -0.374719 1 O pz 23 -0.374719 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.535034D-01 Symmetry=a1 + MO Center= -9.2D-16, -1.8D-16, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.260020 3 C pz 48 -3.107744 4 C s + 51 2.118910 4 C pz 6 1.303000 1 O s + 20 1.303000 2 O s 8 0.834086 1 O py + 22 -0.834086 2 O py 34 0.476280 3 C s + 33 0.296104 3 C pz 30 0.255845 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.815859D-01 Symmetry=b2 + MO Center= 3.7D-31, 1.0D-16, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824004 3 C py 50 -1.522164 4 C py + 6 1.480706 1 O s 20 -1.480706 2 O s + 58 -0.973042 5 H s 60 0.973042 6 H s + 9 0.688861 1 O pz 23 -0.688861 2 O pz + 8 0.465838 1 O py 22 0.465838 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.394613D-01 Symmetry=b1 + MO Center= 4.9D-15, 2.1D-16, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.829811 4 C px 35 -0.718547 3 C px + 31 0.629492 3 C px 49 -0.631249 4 C px + + Vector 24 Occ=0.000000D+00 E= 8.871082D-01 Symmetry=a1 + MO Center= -4.3D-15, 5.5D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.884383 3 C pz 48 -1.592306 4 C s + 30 0.898002 3 C s 6 0.693609 1 O s + 20 0.693609 2 O s 34 -0.673406 3 C s + 33 -0.585575 3 C pz 47 0.296101 4 C pz + 8 0.235399 1 O py 22 -0.235399 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.297147D-01 Symmetry=a1 + MO Center= -2.1D-14, -1.8D-14, 7.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.019637 3 C pz 34 1.088505 3 C s + 44 -0.881333 4 C s 30 -0.706528 3 C s + 51 0.665560 4 C pz 6 0.432160 1 O s + 20 0.432160 2 O s 57 -0.389272 5 H s + 59 -0.389272 6 H s 33 -0.376072 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.313002D-01 Symmetry=b2 + MO Center= 4.7D-30, -1.5D-14, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.269585 3 C py 32 -1.015774 3 C py + 6 0.485733 1 O s 20 -0.485733 2 O s + 50 0.450958 4 C py 58 0.422127 5 H s + 60 -0.422127 6 H s 4 -0.214762 1 O py + 18 -0.214762 2 O py 46 -0.188457 4 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13 + 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03 + 5 H 1 0.93 0.53 0.40 + 6 H 1 0.93 0.53 0.40 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 1.334546 0.000000 0.000000 + + 2 2 0 0 -20.824126 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.895175 0.000000 77.702320 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -27.529635 0.000000 96.029660 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026595 -0.046856 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.026595 -0.046856 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152703 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047479 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002505 -0.005756 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002505 -0.005756 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74200170 0.0D+00 0.05899 0.02437 0.00000 0.00000 11.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04838 + 2 Stretch 2 3 1.35484 0.04838 + 3 Stretch 3 4 1.32879 -0.05899 + 4 Stretch 4 5 1.07261 -0.00506 + 5 Stretch 4 6 1.07261 -0.00506 + 6 Bend 1 3 2 111.38018 -0.02142 + 7 Bend 1 3 4 124.30991 0.01071 + 8 Bend 2 3 4 124.30991 0.01071 + 9 Bend 3 4 5 120.14254 -0.00133 + 10 Bend 3 4 6 120.14254 -0.00133 + 11 Bend 5 4 6 119.71492 0.00266 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10389276 -1.34254278 1.720 + 2 0.00000000 2.10389276 -1.34254278 1.720 + 3 0.00000000 0.00000000 -0.09847600 2.000 + 4 0.00000000 0.00000000 2.52122200 2.000 + 5 0.00000000 -1.75154578 3.56905352 1.300 + 6 0.00000000 1.75154578 3.56905352 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 87.785 angstrom**2 + molecular volume = 68.449 angstrom**3 + G(cav/disp) = 1.299 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 11.3s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + + Starting SCF solution at 11.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.571287921944 + -elcefc- energy = -13.415342333915 + -efcefc- energy = 0.424724178568 + -lambda- energy = 0.002696972582 + -solnrg- energy = -0.419330233404 + -allefc- energy = -0.844054411972 -0.849448357135 + -ecos - energy = 12.996012100511 + Alternative 2 + -atmefc- energy = 12.571287921944 + -elcefc- energy = -13.415342333915 + -solnrg- energy = -0.422027205986 + -allefc- energy = -0.844054411972 + -ecos - energy = 12.996012100511 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.829D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7455239639 3.37D-01 8.97D-02 11.6 + Alternative 1 + -atmefc- energy = 12.534789738110 + -elcefc- energy = -13.371481984274 + -efcefc- energy = 0.421159260807 + -lambda- energy = 0.002813137725 + -solnrg- energy = -0.415532985357 + -allefc- energy = -0.836692246164 -0.842318521614 + -ecos - energy = 12.955948998917 + Alternative 2 + -atmefc- energy = 12.534789738110 + -elcefc- energy = -13.371481984274 + -solnrg- energy = -0.418346123082 + -allefc- energy = -0.836692246164 + -ecos - energy = 12.955948998917 + 2 -226.7565346352 3.15D-02 1.66D-02 11.8 + Alternative 1 + -atmefc- energy = 12.525835019272 + -elcefc- energy = -13.360914714583 + -efcefc- energy = 0.420378980827 + -lambda- energy = 0.002839133171 + -solnrg- energy = -0.414700714485 + -allefc- energy = -0.835079695311 -0.840757961653 + -ecos - energy = 12.946214000098 + Alternative 2 + -atmefc- energy = 12.525835019271 + -elcefc- energy = -13.360914714583 + -solnrg- energy = -0.417539847656 + -allefc- energy = -0.835079695311 + -ecos - energy = 12.946214000098 + 3 -226.7567404889 3.78D-03 2.28D-03 12.0 + Alternative 1 + -atmefc- energy = 12.524001881004 + -elcefc- energy = -13.358733733391 + -efcefc- energy = 0.420209413596 + -lambda- energy = 0.002843487402 + -solnrg- energy = -0.414522438792 + -allefc- energy = -0.834731852388 -0.840418827191 + -ecos - energy = 12.944211294599 + Alternative 2 + -atmefc- energy = 12.524001881004 + -elcefc- energy = -13.358733733391 + -solnrg- energy = -0.417365926194 + -allefc- energy = -0.834731852388 + -ecos - energy = 12.944211294599 + 4 -226.7567436193 8.79D-04 4.77D-04 12.2 + Alternative 1 + -atmefc- energy = 12.523602573433 + -elcefc- energy = -13.358256836904 + -efcefc- energy = 0.420171658016 + -lambda- energy = 0.002844526281 + -solnrg- energy = -0.414482605454 + -allefc- energy = -0.834654263471 -0.840343316033 + -ecos - energy = 12.943774231450 + Alternative 2 + -atmefc- energy = 12.523602573433 + -elcefc- energy = -13.358256836904 + -solnrg- energy = -0.417327131735 + -allefc- energy = -0.834654263471 + -ecos - energy = 12.943774231450 + 5 -226.7567437734 1.98D-04 1.07D-04 12.5 + Alternative 1 + -atmefc- energy = 12.523514930591 + -elcefc- energy = -13.358152035895 + -efcefc- energy = 0.420163307675 + -lambda- energy = 0.002844755022 + -solnrg- energy = -0.414473797630 + -allefc- energy = -0.834637105304 -0.840326615349 + -ecos - energy = 12.943678238266 + Alternative 2 + -atmefc- energy = 12.523514930591 + -elcefc- energy = -13.358152035895 + -solnrg- energy = -0.417318552652 + -allefc- energy = -0.834637105304 + -ecos - energy = 12.943678238266 + 6 -226.7567437811 4.51D-05 2.66D-05 12.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7567437811 + (electrostatic) solvation energy = 226.7567437811 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.756743781128 + One-electron energy = -548.792624262021 + Two-electron energy = 204.113461455996 + Nuclear repulsion energy = 104.978740786632 + COSMO energy = 12.943678238266 + + Time for solution = 1.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4028 + 2 -20.4028 + 3 -11.2412 + 4 -11.0908 + 5 -1.2702 + 6 -1.1589 + 7 -0.8718 + 8 -0.6259 + 9 -0.5345 + 10 -0.5343 + 11 -0.4845 + 12 -0.4548 + 13 -0.3428 + 14 -0.3333 + 15 -0.3184 + 16 -0.2160 + 17 0.3353 + 18 0.3549 + 19 0.3780 + 20 0.5409 + 21 0.5489 + 22 0.6074 + 23 0.8502 + 24 0.9185 + 25 0.9378 + 26 0.9395 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.270213D+00 Symmetry=a1 + MO Center= 2.2D-18, 1.2D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.298148 1 O s 20 0.298148 2 O s + 2 0.284026 1 O s 16 0.284026 2 O s + 30 0.238095 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.158922D+00 Symmetry=b2 + MO Center= -5.1D-17, 2.2D-16, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368429 1 O s 20 -0.368429 2 O s + 2 0.326735 1 O s 16 -0.326735 2 O s + 32 -0.221028 3 C py 1 -0.153577 1 O s + 15 0.153577 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.718428D-01 Symmetry=a1 + MO Center= -9.3D-19, 2.1D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323066 4 C s 48 0.314843 4 C s + 33 0.222663 3 C pz 43 -0.179695 4 C s + 30 0.164004 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258667D-01 Symmetry=a1 + MO Center= -6.0D-18, 2.6D-16, 3.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270443 3 C s 47 -0.230942 4 C pz + 6 -0.205292 1 O s 20 -0.205292 2 O s + 4 0.193497 1 O py 18 -0.193497 2 O py + 48 -0.165365 4 C s 34 0.158286 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.344642D-01 Symmetry=a1 + MO Center= -2.8D-18, -2.9D-16, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.332173 3 C pz 4 -0.270363 1 O py + 18 0.270363 2 O py 47 -0.258689 4 C pz + 8 -0.201151 1 O py 22 0.201151 2 O py + 51 -0.155881 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.342921D-01 Symmetry=b2 + MO Center= 9.5D-17, 1.4D-16, 1.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273394 3 C py 46 0.255102 4 C py + 5 -0.218423 1 O pz 19 0.218423 2 O pz + 9 -0.168649 1 O pz 23 0.168649 2 O pz + 50 0.160988 4 C py 4 -0.157881 1 O py + 18 -0.157881 2 O py + + Vector 11 Occ=2.000000D+00 E=-4.844524D-01 Symmetry=b1 + MO Center= -4.8D-17, -2.4D-16, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321671 1 O px 17 0.321671 2 O px + 31 0.289262 3 C px 7 0.244597 1 O px + 21 0.244597 2 O px 35 0.175844 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.547576D-01 Symmetry=b2 + MO Center= 2.7D-16, 7.3D-16, 6.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.300774 4 C py 58 -0.239280 5 H s + 60 0.239280 6 H s 32 -0.231482 3 C py + 4 0.210207 1 O py 18 0.210207 2 O py + 57 -0.194761 5 H s 59 0.194761 6 H s + 8 0.167381 1 O py 22 0.167381 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.427555D-01 Symmetry=a1 + MO Center= -1.9D-16, -2.6D-16, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386818 1 O pz 19 0.386818 2 O pz + 9 0.340584 1 O pz 23 0.340584 2 O pz + 48 -0.273263 4 C s 47 0.223552 4 C pz + 33 -0.194129 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.332844D-01 Symmetry=a2 + MO Center= -3.2D-16, 1.9D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428300 1 O px 17 -0.428300 2 O px + 7 0.392495 1 O px 21 -0.392495 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.183799D-01 Symmetry=b2 + MO Center= 1.4D-19, -2.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318583 1 O py 18 0.318583 2 O py + 5 -0.313000 1 O pz 19 0.313000 2 O pz + 8 0.289798 1 O py 22 0.289798 2 O py + 9 -0.257796 1 O pz 23 0.257796 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.160051D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.5D-17, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547507 4 C px 45 0.439637 4 C px + 3 -0.196282 1 O px 17 -0.196282 2 O px + 7 -0.195185 1 O px 21 -0.195185 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.353329D-01 Symmetry=a1 + MO Center= 5.0D-17, -3.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.953887 4 C s 58 -1.562791 5 H s + 60 -1.562791 6 H s 51 0.960426 4 C pz + 37 0.248080 3 C pz 47 0.193484 4 C pz + 6 0.165606 1 O s 20 0.165606 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.548574D-01 Symmetry=b1 + MO Center= 3.0D-15, 1.4D-15, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917825 3 C px 49 -0.613392 4 C px + 31 0.496184 3 C px 7 -0.401453 1 O px + 21 -0.401453 2 O px 3 -0.230000 1 O px + 17 -0.230000 2 O px 45 -0.167496 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.780289D-01 Symmetry=b2 + MO Center= 9.4D-31, -1.3D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.918436 4 C py 58 1.916978 5 H s + 60 -1.916978 6 H s 36 -0.558135 3 C py + 46 0.327022 4 C py 6 -0.216225 1 O s + 20 0.216225 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409229D-01 Symmetry=a1 + MO Center= -1.5D-15, -1.4D-16, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.603527 3 C s 51 2.441680 4 C pz + 48 -2.192425 4 C s 37 0.979706 3 C pz + 6 -0.835550 1 O s 20 -0.835550 2 O s + 8 -0.485520 1 O py 22 0.485520 2 O py + 9 -0.355050 1 O pz 23 -0.355050 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488896D-01 Symmetry=a1 + MO Center= -1.1D-15, 5.3D-16, -7.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048805 3 C pz 48 -2.590239 4 C s + 51 1.783822 4 C pz 6 1.370673 1 O s + 20 1.370673 2 O s 8 0.855477 1 O py + 22 -0.855477 2 O py 33 0.278775 3 C pz + 30 0.244068 3 C s 34 -0.244051 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.073668D-01 Symmetry=b2 + MO Center= -6.7D-32, 2.9D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282473 3 C py 6 1.850764 1 O s + 20 -1.850764 2 O s 50 -1.397188 4 C py + 58 -0.834414 5 H s 60 0.834414 6 H s + 9 0.716600 1 O pz 23 -0.716600 2 O pz + 8 0.544602 1 O py 22 0.544602 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.501713D-01 Symmetry=b1 + MO Center= 6.2D-18, 1.5D-18, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.880111 3 C px 45 -0.745542 4 C px + 31 -0.732306 3 C px 49 0.494140 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.184873D-01 Symmetry=a1 + MO Center= -2.8D-15, 3.3D-14, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.665781 3 C pz 48 -1.455792 4 C s + 30 0.773619 3 C s 33 -0.605478 3 C pz + 6 0.492987 1 O s 20 0.492987 2 O s + 47 0.356685 4 C pz 34 -0.329544 3 C s + 57 0.230961 5 H s 59 0.230961 6 H s + + Vector 25 Occ=0.000000D+00 E= 9.377649D-01 Symmetry=a1 + MO Center= -1.4D-15, 4.1D-15, 9.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.560787 3 C pz 34 0.957753 3 C s + 44 -0.778930 4 C s 51 0.743979 4 C pz + 30 -0.660146 3 C s 33 -0.544890 3 C pz + 57 -0.464491 5 H s 59 -0.464491 6 H s + 48 0.343289 4 C s 6 0.256814 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.395152D-01 Symmetry=b1 + MO Center= 3.4D-15, 1.4D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.248713 3 C px 49 -1.168499 4 C px + 45 0.826550 4 C px 31 -0.743958 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11517513 + + moments of inertia (a.u.) + ------------------ + 306.742848934649 0.000000000000 0.000000000000 + 0.000000000000 158.960399361627 0.000000000000 + 0.000000000000 0.000000000000 147.782449573022 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 3 C 6 5.24 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.703349 0.000000 0.193898 + + 2 2 0 0 -20.962885 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.563611 0.000000 76.957661 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.047752 0.000000 92.512571 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.756744 mode=downhill + new step= 1.16 predicted energy= -226.757041 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11154567 -0.70477222 + 2 o 8.0000 0.00000000 1.11154567 -0.70477222 + 3 c 6.0000 0.00000000 0.00000000 -0.06330240 + 4 c 6.0000 0.00000000 0.00000000 1.33238714 + 5 h 1.0000 0.00000000 -0.92674103 1.88947971 + 6 h 1.0000 0.00000000 0.92674103 1.88947971 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.2764645240 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2213101198 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10051675 -1.33182639 1.720 + 2 0.00000000 2.10051675 -1.33182639 1.720 + 3 0.00000000 0.00000000 -0.11962420 2.000 + 4 0.00000000 0.00000000 2.51784661 2.000 + 5 0.00000000 -1.75128661 3.57059892 1.300 + 6 0.00000000 1.75128661 3.57059892 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 87.625 angstrom**2 + molecular volume = 68.428 angstrom**3 + G(cav/disp) = 1.298 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 12.7s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 12.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.524822489734 + -elcefc- energy = -13.358906549789 + -efcefc- energy = 0.419909674463 + -lambda- energy = 0.002867644436 + -solnrg- energy = -0.414174385592 + -allefc- energy = -0.834084060055 -0.839819348927 + -ecos - energy = 12.944732164197 + Alternative 2 + -atmefc- energy = 12.524822489734 + -elcefc- energy = -13.358906549789 + -solnrg- energy = -0.417042030028 + -allefc- energy = -0.834084060055 + -ecos - energy = 12.944732164197 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7566242554 5.73D-02 1.47D-02 13.0 + Alternative 1 + -atmefc- energy = 12.518160839812 + -elcefc- energy = -13.351099338600 + -efcefc- energy = 0.419358111680 + -lambda- energy = 0.002888862286 + -solnrg- energy = -0.413580387108 + -allefc- energy = -0.832938498788 -0.838716223361 + -ecos - energy = 12.937518951492 + Alternative 2 + -atmefc- energy = 12.518160839812 + -elcefc- energy = -13.351099338600 + -solnrg- energy = -0.416469249394 + -allefc- energy = -0.832938498788 + -ecos - energy = 12.937518951492 + 2 -226.7569379205 3.06D-03 2.09D-03 13.2 + Alternative 1 + -atmefc- energy = 12.516811391152 + -elcefc- energy = -13.349495205688 + -efcefc- energy = 0.419234138370 + -lambda- energy = 0.002892231102 + -solnrg- energy = -0.413449676166 + -allefc- energy = -0.832683814535 -0.838468276739 + -ecos - energy = 12.936045529522 + Alternative 2 + -atmefc- energy = 12.516811391152 + -elcefc- energy = -13.349495205688 + -solnrg- energy = -0.416341907268 + -allefc- energy = -0.832683814535 + -ecos - energy = 12.936045529522 + 3 -226.7569402420 6.86D-04 3.74D-04 13.4 + Alternative 1 + -atmefc- energy = 12.516506024756 + -elcefc- energy = -13.349132708190 + -efcefc- energy = 0.419206376236 + -lambda- energy = 0.002893034519 + -solnrg- energy = -0.413420307198 + -allefc- energy = -0.832626683434 -0.838412752472 + -ecos - energy = 12.935712400992 + Alternative 2 + -atmefc- energy = 12.516506024756 + -elcefc- energy = -13.349132708190 + -solnrg- energy = -0.416313341717 + -allefc- energy = -0.832626683434 + -ecos - energy = 12.935712400992 + 4 -226.7569403368 1.54D-04 8.25D-05 13.7 + Alternative 1 + -atmefc- energy = 12.516438238672 + -elcefc- energy = -13.349052295931 + -efcefc- energy = 0.419200240846 + -lambda- energy = 0.002893212217 + -solnrg- energy = -0.413413816412 + -allefc- energy = -0.832614057258 -0.838400481692 + -ecos - energy = 12.935638479519 + Alternative 2 + -atmefc- energy = 12.516438238672 + -elcefc- energy = -13.349052295931 + -solnrg- energy = -0.416307028629 + -allefc- energy = -0.832614057258 + -ecos - energy = 12.935638479519 + 5 -226.7569403414 3.48D-05 2.03D-05 13.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7569403414 + (electrostatic) solvation energy = 226.7569403414 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.756940341442 + One-electron energy = -549.340037303429 + Two-electron energy = 204.370993958501 + Nuclear repulsion energy = 105.276464523967 + COSMO energy = 12.935638479519 + + Time for solution = 1.2s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4039 + 2 -20.4039 + 3 -11.2411 + 4 -11.0888 + 5 -1.2767 + 6 -1.1655 + 7 -0.8668 + 8 -0.6259 + 9 -0.5362 + 10 -0.5350 + 11 -0.4881 + 12 -0.4565 + 13 -0.3411 + 14 -0.3353 + 15 -0.3211 + 16 -0.2132 + 17 0.3359 + 18 0.3575 + 19 0.3799 + 20 0.5414 + 21 0.5475 + 22 0.6107 + 23 0.8512 + 24 0.9242 + 25 0.9375 + 26 0.9379 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276683D+00 Symmetry=a1 + MO Center= 2.4D-18, 2.0D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296084 1 O s 20 0.296084 2 O s + 2 0.283971 1 O s 16 0.283971 2 O s + 30 0.240115 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165490D+00 Symmetry=b2 + MO Center= 1.3D-32, -3.0D-16, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365727 1 O s 20 -0.365727 2 O s + 2 0.326074 1 O s 16 -0.326074 2 O s + 32 -0.226289 3 C py 1 -0.153357 1 O s + 15 0.153357 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.668048D-01 Symmetry=a1 + MO Center= 4.0D-19, 3.5D-16, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322718 4 C s 48 0.315721 4 C s + 33 0.221254 3 C pz 43 -0.179516 4 C s + 30 0.161033 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258673D-01 Symmetry=a1 + MO Center= -7.1D-18, 2.9D-16, 2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270063 3 C s 47 -0.222228 4 C pz + 6 -0.209729 1 O s 20 -0.209729 2 O s + 4 0.201686 1 O py 18 -0.201686 2 O py + 48 -0.162333 4 C s 8 0.153716 1 O py + 22 -0.153716 2 O py 34 0.154122 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.362238D-01 Symmetry=a1 + MO Center= -5.1D-18, -2.7D-16, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330009 3 C pz 4 -0.265443 1 O py + 18 0.265443 2 O py 47 -0.259383 4 C pz + 8 -0.196114 1 O py 22 0.196114 2 O py + 51 -0.153951 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.349831D-01 Symmetry=b2 + MO Center= 1.2D-16, 8.5D-17, 7.6D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283385 3 C py 46 0.238089 4 C py + 5 -0.225329 1 O pz 19 0.225329 2 O pz + 9 -0.173862 1 O pz 23 0.173862 2 O pz + 4 -0.170828 1 O py 18 -0.170828 2 O py + 50 0.154621 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.880744D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.2D-16, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323093 1 O px 17 0.323093 2 O px + 31 0.290444 3 C px 7 0.244644 1 O px + 21 0.244644 2 O px 35 0.173916 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.564600D-01 Symmetry=b2 + MO Center= 2.6D-16, 8.6D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311386 4 C py 58 -0.245542 5 H s + 60 0.245542 6 H s 32 -0.218489 3 C py + 4 0.206953 1 O py 18 0.206953 2 O py + 57 -0.200486 5 H s 59 0.200486 6 H s + 8 0.164207 1 O py 22 0.164207 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.411400D-01 Symmetry=a1 + MO Center= -1.9D-16, -2.4D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385794 1 O pz 19 0.385794 2 O pz + 9 0.339339 1 O pz 23 0.339339 2 O pz + 48 -0.276522 4 C s 47 0.230067 4 C pz + 33 -0.197368 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352808D-01 Symmetry=a2 + MO Center= -3.8D-16, 2.5D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428461 1 O px 17 -0.428461 2 O px + 7 0.391958 1 O px 21 -0.391958 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.211055D-01 Symmetry=b2 + MO Center= -1.5D-18, 1.6D-16, -5.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.317519 1 O pz 19 0.317519 2 O pz + 4 0.313081 1 O py 18 0.313081 2 O py + 8 0.283856 1 O py 22 0.283856 2 O py + 9 -0.262023 1 O pz 23 0.262023 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.132278D-01 Symmetry=b1 + MO Center= 1.1D-15, -8.6D-17, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.553925 4 C px 45 0.441511 4 C px + 3 -0.191868 1 O px 7 -0.191000 1 O px + 17 -0.191868 2 O px 21 -0.191000 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.358530D-01 Symmetry=a1 + MO Center= 5.2D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.957745 4 C s 58 -1.561565 5 H s + 60 -1.561565 6 H s 51 0.959421 4 C pz + 37 0.249085 3 C pz 47 0.193264 4 C pz + 6 0.171939 1 O s 20 0.171939 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.575097D-01 Symmetry=b1 + MO Center= -9.8D-18, 1.6D-16, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.922224 3 C px 49 -0.602711 4 C px + 31 0.496811 3 C px 7 -0.409016 1 O px + 21 -0.409016 2 O px 3 -0.233176 1 O px + 17 -0.233176 2 O px 45 -0.163803 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.798802D-01 Symmetry=b2 + MO Center= -7.1D-21, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.920225 4 C py 58 1.917086 5 H s + 60 -1.917086 6 H s 36 -0.574051 3 C py + 46 0.328469 4 C py 6 -0.228838 1 O s + 20 0.228838 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.414023D-01 Symmetry=a1 + MO Center= -3.2D-18, 2.0D-16, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.605844 3 C s 51 2.390872 4 C pz + 48 -2.097757 4 C s 37 0.910040 3 C pz + 6 -0.884364 1 O s 20 -0.884364 2 O s + 8 -0.509974 1 O py 22 0.509974 2 O py + 9 -0.350160 1 O pz 23 -0.350160 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.475017D-01 Symmetry=a1 + MO Center= 9.8D-18, -2.0D-16, -7.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.033846 3 C pz 48 -2.566296 4 C s + 51 1.791461 4 C pz 6 1.357061 1 O s + 20 1.357061 2 O s 8 0.843647 1 O py + 22 -0.843647 2 O py 33 0.279757 3 C pz + 30 0.238798 3 C s 34 -0.232287 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.107054D-01 Symmetry=b2 + MO Center= -1.3D-18, -5.9D-16, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.357866 3 C py 6 1.914253 1 O s + 20 -1.914253 2 O s 50 -1.378179 4 C py + 58 -0.814111 5 H s 60 0.814111 6 H s + 9 0.718105 1 O pz 23 -0.718105 2 O pz + 8 0.556225 1 O py 22 0.556225 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.511860D-01 Symmetry=b1 + MO Center= 1.6D-16, 3.2D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.914594 3 C px 31 -0.753036 3 C px + 45 -0.723543 4 C px 49 0.461916 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.242045D-01 Symmetry=a1 + MO Center= -2.9D-15, 2.9D-14, -2.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.691112 3 C pz 48 -1.441864 4 C s + 30 0.729067 3 C s 33 -0.624950 3 C pz + 6 0.466726 1 O s 20 0.466726 2 O s + 47 0.364535 4 C pz 34 -0.223887 3 C s + 5 -0.221125 1 O pz 19 -0.221125 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.374511D-01 Symmetry=a1 + MO Center= -7.7D-16, 5.2D-15, 1.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.436097 3 C pz 34 0.960720 3 C s + 51 0.788768 4 C pz 44 -0.741920 4 C s + 30 -0.655779 3 C s 33 -0.560174 3 C pz + 57 -0.481564 5 H s 59 -0.481564 6 H s + 48 0.417622 4 C s 6 0.211323 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.378952D-01 Symmetry=b1 + MO Center= 2.8D-15, -3.7D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.220301 3 C px 49 -1.177647 4 C px + 45 0.847248 4 C px 31 -0.719438 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11428473 + + moments of inertia (a.u.) + ------------------ + 305.255469482350 0.000000000000 0.000000000000 + 0.000000000000 157.928917964481 0.000000000000 + 0.000000000000 0.000000000000 147.326551517868 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.597764 0.000000 0.221310 + + 2 2 0 0 -20.983387 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.494495 0.000000 76.728739 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.140159 0.000000 92.001706 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100517 -1.331826 0.000000 0.004410 0.005869 + 2 o 0.000000 2.100517 -1.331826 0.000000 -0.004410 0.005869 + 3 c 0.000000 0.000000 -0.119624 0.000000 0.000000 0.003300 + 4 c 0.000000 0.000000 2.517847 0.000000 0.000000 -0.012718 + 5 h 0.000000 -1.751287 3.570599 0.000000 -0.000043 -0.001160 + 6 h 0.000000 1.751287 3.570599 0.000000 0.000043 -0.001160 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.17 | + ---------------------------------------- + | WALL | 0.05 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75694034 -1.5D-02 0.01504 0.00468 0.04492 0.15068 14.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28336 -0.00675 + 2 Stretch 2 3 1.28336 -0.00675 + 3 Stretch 3 4 1.39569 -0.01504 + 4 Stretch 4 5 1.08130 -0.00056 + 5 Stretch 4 6 1.08130 -0.00056 + 6 Bend 1 3 2 120.02176 0.00246 + 7 Bend 1 3 4 119.98912 -0.00123 + 8 Bend 2 3 4 119.98912 -0.00123 + 9 Bend 3 4 5 121.01137 -0.00037 + 10 Bend 3 4 6 121.01137 -0.00037 + 11 Bend 5 4 6 117.97726 0.00073 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10206324 -1.36374877 1.720 + 2 0.00000000 2.10206324 -1.36374877 1.720 + 3 0.00000000 0.00000000 -0.13041692 2.000 + 4 0.00000000 0.00000000 2.53748282 2.000 + 5 0.00000000 -1.74885026 3.59809956 1.300 + 6 0.00000000 1.74885026 3.59809956 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.179 angstrom**2 + molecular volume = 68.531 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 14.1s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 14.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.501655002577 + -elcefc- energy = -13.333447452893 + -efcefc- energy = 0.418770183865 + -lambda- energy = 0.002873958707 + -solnrg- energy = -0.413022266451 + -allefc- energy = -0.831792450316 -0.837540367731 + -ecos - energy = 12.920425186442 + Alternative 2 + -atmefc- energy = 12.501655002577 + -elcefc- energy = -13.333447452893 + -solnrg- energy = -0.415896225158 + -allefc- energy = -0.831792450316 + -ecos - energy = 12.920425186442 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7570692968 4.28D-02 1.05D-02 14.4 + Alternative 1 + -atmefc- energy = 12.504262762790 + -elcefc- energy = -13.336337935195 + -efcefc- energy = 0.418906779748 + -lambda- energy = 0.002869193546 + -solnrg- energy = -0.413168392657 + -allefc- energy = -0.832075172405 -0.837813559497 + -ecos - energy = 12.923169542538 + Alternative 2 + -atmefc- energy = 12.504262762790 + -elcefc- energy = -13.336337935195 + -solnrg- energy = -0.416037586203 + -allefc- energy = -0.832075172405 + -ecos - energy = 12.923169542538 + 2 -226.7572205907 1.10D-03 2.74D-04 14.6 + Alternative 1 + -atmefc- energy = 12.504449160401 + -elcefc- energy = -13.336544167241 + -efcefc- energy = 0.418916160883 + -lambda- energy = 0.002868657463 + -solnrg- energy = -0.413178845957 + -allefc- energy = -0.832095006840 -0.837832321765 + -ecos - energy = 12.923365321284 + Alternative 2 + -atmefc- energy = 12.504449160401 + -elcefc- energy = -13.336544167241 + -solnrg- energy = -0.416047503420 + -allefc- energy = -0.832095006840 + -ecos - energy = 12.923365321284 + 3 -226.7572207091 5.80D-05 1.61D-05 14.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572207091 + (electrostatic) solvation energy = 226.7572207091 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757220709072 + One-electron energy = -547.953068506574 + Two-electron energy = 203.671893163185 + Nuclear repulsion energy = 104.600589313033 + COSMO energy = 12.923365321284 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2463 + 4 -11.0927 + 5 -1.2742 + 6 -1.1632 + 7 -0.8644 + 8 -0.6272 + 9 -0.5356 + 10 -0.5333 + 11 -0.4861 + 12 -0.4567 + 13 -0.3425 + 14 -0.3352 + 15 -0.3216 + 16 -0.2140 + 17 0.3344 + 18 0.3517 + 19 0.3792 + 20 0.5368 + 21 0.5491 + 22 0.6060 + 23 0.8520 + 24 0.9202 + 25 0.9352 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274173D+00 Symmetry=a1 + MO Center= 2.6D-18, 2.3D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297870 1 O s 20 0.297870 2 O s + 2 0.284751 1 O s 16 0.284751 2 O s + 30 0.238383 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163242D+00 Symmetry=b2 + MO Center= 2.6D-18, -9.9D-17, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367491 1 O s 20 -0.367491 2 O s + 2 0.326751 1 O s 16 -0.326751 2 O s + 32 -0.223144 3 C py 1 -0.153542 1 O s + 15 0.153542 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.643566D-01 Symmetry=a1 + MO Center= -1.5D-32, -5.8D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323174 4 C s 48 0.317899 4 C s + 33 0.215908 3 C pz 43 -0.179392 4 C s + 30 0.161249 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271612D-01 Symmetry=a1 + MO Center= -4.5D-18, 6.1D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272573 3 C s 47 -0.220869 4 C pz + 6 -0.210495 1 O s 20 -0.210495 2 O s + 4 0.199814 1 O py 18 -0.199814 2 O py + 48 -0.161495 4 C s 34 0.158783 3 C s + 8 0.152106 1 O py 22 -0.152106 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.355947D-01 Symmetry=a1 + MO Center= -1.7D-18, -2.6D-16, 1.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330707 3 C pz 4 -0.266525 1 O py + 18 0.266525 2 O py 47 -0.257864 4 C pz + 8 -0.197394 1 O py 22 0.197394 2 O py + 51 -0.152899 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.332517D-01 Symmetry=b2 + MO Center= 2.4D-21, -2.0D-17, 8.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283795 3 C py 46 0.238937 4 C py + 5 -0.225556 1 O pz 19 0.225556 2 O pz + 9 -0.173999 1 O pz 23 0.173999 2 O pz + 4 -0.168846 1 O py 18 -0.168846 2 O py + 50 0.154351 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.861008D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324192 1 O px 17 0.324192 2 O px + 31 0.288837 3 C px 7 0.246160 1 O px + 21 0.246160 2 O px 35 0.175495 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.567337D-01 Symmetry=b2 + MO Center= 4.7D-33, 2.3D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311886 4 C py 58 -0.244012 5 H s + 60 0.244012 6 H s 32 -0.219100 3 C py + 4 0.203128 1 O py 18 0.203128 2 O py + 57 -0.200371 5 H s 59 0.200371 6 H s + 8 0.161089 1 O py 22 0.161089 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424933D-01 Symmetry=a1 + MO Center= -1.9D-16, 6.0D-16, -3.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384544 1 O pz 19 0.384544 2 O pz + 9 0.339021 1 O pz 23 0.339021 2 O pz + 48 -0.269301 4 C s 47 0.229938 4 C pz + 33 -0.196869 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352427D-01 Symmetry=a2 + MO Center= 2.8D-19, 9.6D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428547 1 O px 17 -0.428547 2 O px + 7 0.392076 1 O px 21 -0.392076 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215908D-01 Symmetry=b2 + MO Center= -3.6D-19, 2.4D-16, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317771 1 O py 18 0.317771 2 O py + 5 -0.314047 1 O pz 19 0.314047 2 O pz + 8 0.287785 1 O py 22 0.287785 2 O py + 9 -0.258535 1 O pz 23 0.258535 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.139869D-01 Symmetry=b1 + MO Center= 1.1D-15, 2.4D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554493 4 C px 45 0.441800 4 C px + 3 -0.189161 1 O px 7 -0.188682 1 O px + 17 -0.189161 2 O px 21 -0.188682 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.343947D-01 Symmetry=a1 + MO Center= 5.2D-17, -9.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969180 4 C s 58 -1.559761 5 H s + 60 -1.559761 6 H s 51 0.951924 4 C pz + 37 0.237711 3 C pz 47 0.189772 4 C pz + 6 0.165264 1 O s 20 0.165264 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.516840D-01 Symmetry=b1 + MO Center= 9.6D-18, 4.1D-17, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907481 3 C px 49 -0.587021 4 C px + 31 0.497060 3 C px 7 -0.404427 1 O px + 21 -0.404427 2 O px 3 -0.233316 1 O px + 17 -0.233316 2 O px 45 -0.167575 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.792383D-01 Symmetry=b2 + MO Center= -4.6D-21, 7.8D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.897041 5 H s 60 -1.897041 6 H s + 50 1.884782 4 C py 36 -0.529010 3 C py + 46 0.328029 4 C py 6 -0.207270 1 O s + 20 0.207270 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.368351D-01 Symmetry=a1 + MO Center= -2.2D-18, -2.0D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.444263 3 C s 51 2.293863 4 C pz + 48 -1.920434 4 C s 6 -0.887349 1 O s + 20 -0.887349 2 O s 37 0.805518 3 C pz + 8 -0.514974 1 O py 22 0.514974 2 O py + 9 -0.350899 1 O pz 23 -0.350899 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.491351D-01 Symmetry=a1 + MO Center= 2.0D-17, -3.5D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042188 3 C pz 48 -2.524906 4 C s + 51 1.825496 4 C pz 6 1.343959 1 O s + 20 1.343959 2 O s 8 0.838832 1 O py + 22 -0.838832 2 O py 33 0.286777 3 C pz + 30 0.244927 3 C s 34 -0.212288 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.059846D-01 Symmetry=b2 + MO Center= -1.3D-18, -2.4D-16, 2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.240389 3 C py 6 1.841193 1 O s + 20 -1.841193 2 O s 50 -1.330423 4 C py + 58 -0.818871 5 H s 60 0.818871 6 H s + 9 0.709558 1 O pz 23 -0.709558 2 O pz + 8 0.540074 1 O py 22 0.540074 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519632D-01 Symmetry=b1 + MO Center= 1.6D-16, 3.1D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.907444 3 C px 31 -0.758045 3 C px + 45 -0.725019 4 C px 49 0.465814 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.202464D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.5D-14, 5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.371333 4 C s 37 1.289978 3 C pz + 30 0.871268 3 C s 34 -0.620571 3 C s + 33 -0.482027 3 C pz 6 0.444768 1 O s + 20 0.444768 2 O s 51 -0.435655 4 C pz + 47 0.395381 4 C pz 57 0.311577 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352409D-01 Symmetry=a1 + MO Center= -2.0D-15, 3.9D-15, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.683184 3 C pz 34 0.822348 3 C s + 51 0.789538 4 C pz 33 -0.723937 3 C pz + 44 -0.657154 4 C s 57 -0.434912 5 H s + 59 -0.434912 6 H s 30 -0.418022 3 C s + 6 0.298272 1 O s 20 0.298272 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366120D-01 Symmetry=b1 + MO Center= 2.8D-15, 3.6D-17, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213547 3 C px 49 -1.172329 4 C px + 45 0.847004 4 C px 31 -0.717785 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12910468 + + moments of inertia (a.u.) + ------------------ + 309.610628890628 0.000000000000 0.000000000000 + 0.000000000000 162.093356180168 0.000000000000 + 0.000000000000 0.000000000000 147.517272710460 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.27 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.641767 0.000000 -0.181386 + + 2 2 0 0 -21.033482 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.507509 0.000000 76.815672 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.301840 0.000000 94.384578 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-7.4D-04 hess= 4.6D-04 energy= -226.757221 mode=downhill + new step= 0.81 predicted energy= -226.757238 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11221357 -0.71838994 + 2 o 8.0000 0.00000000 1.11221357 -0.71838994 + 3 c 6.0000 0.00000000 0.00000000 -0.06790845 + 4 c 6.0000 0.00000000 0.00000000 1.34076392 + 5 h 1.0000 0.00000000 -0.92570297 1.90121206 + 6 h 1.0000 0.00000000 0.92570297 1.90121206 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7305414315 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1033340368 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10177889 -1.35756013 1.720 + 2 0.00000000 2.10177889 -1.35756013 1.720 + 3 0.00000000 0.00000000 -0.12832836 2.000 + 4 0.00000000 0.00000000 2.53367643 2.000 + 5 0.00000000 -1.74932496 3.59276983 1.300 + 6 0.00000000 1.74932496 3.59276983 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.069 angstrom**2 + molecular volume = 68.511 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 14.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 14.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507277227610 + -elcefc- energy = -13.339528715259 + -efcefc- energy = 0.418998575812 + -lambda- energy = 0.002872831988 + -solnrg- energy = -0.413252911837 + -allefc- energy = -0.832251487650 -0.837997151625 + -ecos - energy = 12.926275803422 + Alternative 2 + -atmefc- energy = 12.507277227610 + -elcefc- energy = -13.339528715259 + -solnrg- energy = -0.416125743825 + -allefc- energy = -0.832251487650 + -ecos - energy = 12.926275803422 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572313772 8.23D-03 2.01D-03 15.2 + Alternative 1 + -atmefc- energy = 12.506815562874 + -elcefc- energy = -13.339017668637 + -efcefc- energy = 0.418974691850 + -lambda- energy = 0.002873638969 + -solnrg- energy = -0.413227413912 + -allefc- energy = -0.832202105763 -0.837949383701 + -ecos - energy = 12.925790254724 + Alternative 2 + -atmefc- energy = 12.506815562874 + -elcefc- energy = -13.339017668637 + -solnrg- energy = -0.416101052881 + -allefc- energy = -0.832202105763 + -ecos - energy = 12.925790254724 + 2 -226.7572369806 1.38D-04 3.84D-05 15.4 + Alternative 1 + -atmefc- energy = 12.506766136650 + -elcefc- energy = -13.338962291831 + -efcefc- energy = 0.418971855396 + -lambda- energy = 0.002873777806 + -solnrg- energy = -0.413224299785 + -allefc- energy = -0.832196155181 -0.837943710792 + -ecos - energy = 12.925737992046 + Alternative 2 + -atmefc- energy = 12.506766136650 + -elcefc- energy = -13.338962291831 + -solnrg- energy = -0.416098077591 + -allefc- energy = -0.832196155181 + -ecos - energy = 12.925737992046 + 3 -226.7572369827 1.29D-05 5.26D-06 15.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572369827 + (electrostatic) solvation energy = 226.7572369827 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757236982651 + One-electron energy = -548.219971031474 + Two-electron energy = 203.806454625283 + Nuclear repulsion energy = 104.730541431495 + COSMO energy = 12.925737992046 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4054 + 3 -11.2453 + 4 -11.0920 + 5 -1.2747 + 6 -1.1637 + 7 -0.8648 + 8 -0.6269 + 9 -0.5357 + 10 -0.5336 + 11 -0.4865 + 12 -0.4567 + 13 -0.3422 + 14 -0.3352 + 15 -0.3215 + 16 -0.2138 + 17 0.3347 + 18 0.3528 + 19 0.3794 + 20 0.5378 + 21 0.5488 + 22 0.6069 + 23 0.8518 + 24 0.9211 + 25 0.9356 + 26 0.9369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274653D+00 Symmetry=a1 + MO Center= -3.7D-20, -1.2D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297527 1 O s 20 0.297527 2 O s + 2 0.284603 1 O s 16 0.284603 2 O s + 30 0.238716 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163672D+00 Symmetry=b2 + MO Center= 2.6D-18, 7.7D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367156 1 O s 20 -0.367156 2 O s + 2 0.326621 1 O s 16 -0.326621 2 O s + 32 -0.223750 3 C py 1 -0.153506 1 O s + 15 0.153506 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.648227D-01 Symmetry=a1 + MO Center= 5.5D-19, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323088 4 C s 48 0.317480 4 C s + 33 0.216936 3 C pz 43 -0.179415 4 C s + 30 0.161217 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269100D-01 Symmetry=a1 + MO Center= -1.9D-32, 4.5D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272087 3 C s 47 -0.221137 4 C pz + 6 -0.210350 1 O s 20 -0.210350 2 O s + 4 0.200175 1 O py 18 -0.200175 2 O py + 48 -0.161691 4 C s 34 0.157902 3 C s + 8 0.152416 1 O py 22 -0.152416 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.357192D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330579 3 C pz 4 -0.266317 1 O py + 18 0.266317 2 O py 47 -0.258162 4 C pz + 8 -0.197148 1 O py 22 0.197148 2 O py + 51 -0.153099 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.335855D-01 Symmetry=b2 + MO Center= 1.9D-21, 5.3D-17, 8.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283730 3 C py 46 0.238761 4 C py + 5 -0.225518 1 O pz 19 0.225518 2 O pz + 9 -0.173976 1 O pz 23 0.173976 2 O pz + 4 -0.169240 1 O py 18 -0.169240 2 O py + 50 0.154407 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.864762D-01 Symmetry=b1 + MO Center= -5.4D-17, 6.8D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323981 1 O px 17 0.323981 2 O px + 31 0.289145 3 C px 7 0.245867 1 O px + 21 0.245867 2 O px 35 0.175200 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.566803D-01 Symmetry=b2 + MO Center= -3.1D-21, 6.9D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311808 4 C py 58 -0.244301 5 H s + 60 0.244301 6 H s 32 -0.218969 3 C py + 4 0.203860 1 O py 18 0.203860 2 O py + 57 -0.200402 5 H s 59 0.200402 6 H s + 8 0.161685 1 O py 22 0.161685 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422337D-01 Symmetry=a1 + MO Center= 3.1D-18, -5.2D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384790 1 O pz 19 0.384790 2 O pz + 9 0.339086 1 O pz 23 0.339086 2 O pz + 48 -0.270650 4 C s 47 0.229967 4 C pz + 33 -0.196959 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.352488D-01 Symmetry=a2 + MO Center= 2.8D-19, 8.7D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428530 1 O px 17 -0.428530 2 O px + 7 0.392054 1 O px 21 -0.392054 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215017D-01 Symmetry=b2 + MO Center= -3.6D-19, 3.5D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316872 1 O py 18 0.316872 2 O py + 5 -0.314723 1 O pz 19 0.314723 2 O pz + 8 0.287032 1 O py 22 0.287032 2 O py + 9 -0.259209 1 O pz 23 0.259209 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138375D-01 Symmetry=b1 + MO Center= 1.0D-15, -4.1D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554388 4 C px 45 0.441737 4 C px + 3 -0.189681 1 O px 7 -0.189127 1 O px + 17 -0.189681 2 O px 21 -0.189127 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.346788D-01 Symmetry=a1 + MO Center= 5.2D-17, -2.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966934 4 C s 58 -1.560131 5 H s + 60 -1.560131 6 H s 51 0.953456 4 C pz + 37 0.239952 3 C pz 47 0.190463 4 C pz + 6 0.166515 1 O s 20 0.166515 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.528138D-01 Symmetry=b1 + MO Center= 8.9D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910298 3 C px 49 -0.590020 4 C px + 31 0.497012 3 C px 7 -0.405313 1 O px + 21 -0.405313 2 O px 3 -0.233294 1 O px + 17 -0.233294 2 O px 45 -0.166862 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.793678D-01 Symmetry=b2 + MO Center= -5.0D-21, -9.3D-17, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.891617 4 C py 58 1.900954 5 H s + 60 -1.900954 6 H s 36 -0.537741 3 C py + 46 0.328121 4 C py 6 -0.211459 1 O s + 20 0.211459 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.377554D-01 Symmetry=a1 + MO Center= -4.6D-18, -5.7D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.475790 3 C s 51 2.309022 4 C pz + 48 -1.949259 4 C s 6 -0.889575 1 O s + 20 -0.889575 2 O s 37 0.819488 3 C pz + 8 -0.515748 1 O py 22 0.515748 2 O py + 9 -0.350596 1 O pz 23 -0.350596 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488214D-01 Symmetry=a1 + MO Center= 1.6D-17, -2.0D-16, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.042529 3 C pz 48 -2.537284 4 C s + 51 1.823887 4 C pz 6 1.344652 1 O s + 20 1.344652 2 O s 8 0.838715 1 O py + 22 -0.838715 2 O py 33 0.285610 3 C pz + 30 0.243676 3 C s 34 -0.206636 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069174D-01 Symmetry=b2 + MO Center= -1.3D-18, -1.4D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.262866 3 C py 6 1.855172 1 O s + 20 -1.855172 2 O s 50 -1.339488 4 C py + 58 -0.817921 5 H s 60 0.817921 6 H s + 9 0.711254 1 O pz 23 -0.711254 2 O pz + 8 0.543185 1 O py 22 0.543185 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.518290D-01 Symmetry=b1 + MO Center= 1.5D-16, 4.0D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.908754 3 C px 31 -0.757071 3 C px + 45 -0.724771 4 C px 49 0.465110 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.211120D-01 Symmetry=a1 + MO Center= -2.1D-15, 3.5D-14, -6.7D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.389271 4 C s 37 1.360436 3 C pz + 30 0.851519 3 C s 34 -0.552908 3 C s + 33 -0.508676 3 C pz 6 0.448754 1 O s + 20 0.448754 2 O s 51 -0.392946 4 C pz + 47 0.389490 4 C pz 57 0.296612 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356372D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.652853 3 C pz 34 0.855426 3 C s + 51 0.791497 4 C pz 33 -0.697681 3 C pz + 44 -0.675965 4 C s 30 -0.462885 3 C s + 57 -0.443905 5 H s 59 -0.443905 6 H s + 6 0.284709 1 O s 20 0.284709 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.368588D-01 Symmetry=b1 + MO Center= 2.8D-15, -5.2D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.214900 3 C px 49 -1.173350 4 C px + 45 0.847028 4 C px 31 -0.718123 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12623225 + + moments of inertia (a.u.) + ------------------ + 308.764165109015 0.000000000000 0.000000000000 + 0.000000000000 161.281783563623 0.000000000000 + 0.000000000000 0.000000000000 147.482381545392 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.633244 0.000000 -0.103334 + + 2 2 0 0 -21.023911 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.504919 0.000000 76.799868 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.269902 0.000000 93.919409 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.101779 -1.357560 0.000000 -0.000871 -0.000624 + 2 o 0.000000 2.101779 -1.357560 0.000000 0.000871 -0.000624 + 3 c 0.000000 0.000000 -0.128328 0.000000 0.000000 0.002289 + 4 c 0.000000 0.000000 2.533676 0.000000 0.000000 -0.001190 + 5 h 0.000000 -1.749325 3.592770 0.000000 -0.000199 0.000075 + 6 h 0.000000 1.749325 3.592770 0.000000 0.000199 0.000075 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.18 | + ---------------------------------------- + | WALL | 0.05 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75723698 -3.0D-04 0.00107 0.00048 0.01213 0.02576 15.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28847 0.00107 + 2 Stretch 2 3 1.28847 0.00107 + 3 Stretch 3 4 1.40867 -0.00104 + 4 Stretch 4 5 1.08214 0.00021 + 5 Stretch 4 6 1.08214 0.00021 + 6 Bend 1 3 2 119.35728 -0.00009 + 7 Bend 1 3 4 120.32136 0.00004 + 8 Bend 2 3 4 120.32136 0.00004 + 9 Bend 3 4 5 121.19196 -0.00001 + 10 Bend 3 4 6 121.19196 -0.00001 + 11 Bend 5 4 6 117.61608 0.00003 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09949912 -1.35826745 1.720 + 2 0.00000000 2.09949912 -1.35826745 1.720 + 3 0.00000000 0.00000000 -0.13049186 2.000 + 4 0.00000000 0.00000000 2.53468783 2.000 + 5 0.00000000 -1.74860382 3.59405320 1.300 + 6 0.00000000 1.74860382 3.59405320 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.055 angstrom**2 + molecular volume = 68.508 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 15.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 15.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507468340603 + -elcefc- energy = -13.339664642270 + -efcefc- energy = 0.418973828907 + -lambda- energy = 0.002875678073 + -solnrg- energy = -0.413222472760 + -allefc- energy = -0.832196301668 -0.837947657814 + -ecos - energy = 12.926442169510 + Alternative 2 + -atmefc- energy = 12.507468340603 + -elcefc- energy = -13.339664642270 + -solnrg- energy = -0.416098150834 + -allefc- energy = -0.832196301668 + -ecos - energy = 12.926442169510 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572359630 6.68D-03 1.64D-03 16.2 + Alternative 1 + -atmefc- energy = 12.506732693704 + -elcefc- energy = -13.338804346970 + -efcefc- energy = 0.418913032991 + -lambda- energy = 0.002877206358 + -solnrg- energy = -0.413158620275 + -allefc- energy = -0.832071653266 -0.837826065982 + -ecos - energy = 12.925645726695 + Alternative 2 + -atmefc- energy = 12.506732693704 + -elcefc- energy = -13.338804346970 + -solnrg- energy = -0.416035826633 + -allefc- energy = -0.832071653266 + -ecos - energy = 12.925645726695 + 2 -226.7572405043 3.58D-04 2.07D-04 16.4 + Alternative 1 + -atmefc- energy = 12.506577669617 + -elcefc- energy = -13.338620500018 + -efcefc- energy = 0.418898974661 + -lambda- energy = 0.002877559460 + -solnrg- energy = -0.413143855740 + -allefc- energy = -0.832042830401 -0.837797949322 + -ecos - energy = 12.925476644278 + Alternative 2 + -atmefc- energy = 12.506577669617 + -elcefc- energy = -13.338620500018 + -solnrg- energy = -0.416021415200 + -allefc- energy = -0.832042830401 + -ecos - energy = 12.925476644278 + 3 -226.7572405307 8.13D-05 4.47D-05 16.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572405307 + (electrostatic) solvation energy = 226.7572405307 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757240530674 + One-electron energy = -548.296491790624 + Two-electron energy = 203.842719318348 + Nuclear repulsion energy = 104.771055297324 + COSMO energy = 12.925476644278 + + Time for solution = 0.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4055 + 3 -11.2453 + 4 -11.0918 + 5 -1.2756 + 6 -1.1643 + 7 -0.8642 + 8 -0.6270 + 9 -0.5360 + 10 -0.5337 + 11 -0.4870 + 12 -0.4569 + 13 -0.3422 + 14 -0.3354 + 15 -0.3216 + 16 -0.2135 + 17 0.3348 + 18 0.3532 + 19 0.3796 + 20 0.5377 + 21 0.5488 + 22 0.6070 + 23 0.8519 + 24 0.9221 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 + MO Center= 4.2D-21, -2.9D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297184 1 O s 20 0.297184 2 O s + 2 0.284598 1 O s 16 0.284598 2 O s + 30 0.238957 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164330D+00 Symmetry=b2 + MO Center= 2.6D-18, 1.5D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366830 1 O s 20 -0.366830 2 O s + 2 0.326566 1 O s 16 -0.326566 2 O s + 32 -0.224400 3 C py 1 -0.153493 1 O s + 15 0.153493 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.642357D-01 Symmetry=a1 + MO Center= 5.6D-19, -8.9D-19, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323105 4 C s 48 0.317676 4 C s + 33 0.216592 3 C pz 43 -0.179429 4 C s + 30 0.160783 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269525D-01 Symmetry=a1 + MO Center= -2.1D-19, -6.0D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272105 3 C s 47 -0.220174 4 C pz + 6 -0.210838 1 O s 20 -0.210838 2 O s + 4 0.200924 1 O py 18 -0.200924 2 O py + 48 -0.161190 4 C s 34 0.157316 3 C s + 8 0.152935 1 O py 22 -0.152935 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360471D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.9D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330315 3 C pz 4 -0.265980 1 O py + 18 0.265980 2 O py 47 -0.258081 4 C pz + 8 -0.196751 1 O py 22 0.196751 2 O py + 51 -0.152876 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336742D-01 Symmetry=b2 + MO Center= -2.6D-22, -4.8D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284757 3 C py 46 0.237024 4 C py + 5 -0.226313 1 O pz 19 0.226313 2 O pz + 9 -0.174517 1 O pz 23 0.174517 2 O pz + 4 -0.170390 1 O py 18 -0.170390 2 O py + 50 0.153663 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.869567D-01 Symmetry=b1 + MO Center= -5.6D-17, -1.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324165 1 O px 17 0.324165 2 O px + 31 0.289315 3 C px 7 0.245874 1 O px + 21 0.245874 2 O px 35 0.174939 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569489D-01 Symmetry=b2 + MO Center= -3.5D-21, 1.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313031 4 C py 58 -0.244861 5 H s + 60 0.244861 6 H s 32 -0.217563 3 C py + 4 0.203108 1 O py 18 0.203108 2 O py + 57 -0.201020 5 H s 59 0.201020 6 H s + 8 0.160988 1 O py 22 0.160988 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421720D-01 Symmetry=a1 + MO Center= 3.6D-18, -1.4D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384484 1 O pz 19 0.384484 2 O pz + 9 0.338838 1 O pz 23 0.338838 2 O pz + 48 -0.270736 4 C s 47 0.230765 4 C pz + 33 -0.197326 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353627D-01 Symmetry=a2 + MO Center= -2.5D-18, -2.3D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428576 1 O px 17 -0.428576 2 O px + 7 0.392040 1 O px 21 -0.392040 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.216351D-01 Symmetry=b2 + MO Center= -1.7D-33, 1.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316938 1 O py 18 0.316938 2 O py + 5 -0.314768 1 O pz 19 0.314768 2 O pz + 8 0.287001 1 O py 22 0.287001 2 O py + 9 -0.259222 1 O pz 23 0.259222 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135439D-01 Symmetry=b1 + MO Center= 1.0D-15, 1.4D-18, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555216 4 C px 45 0.441997 4 C px + 3 -0.188940 1 O px 7 -0.188461 1 O px + 17 -0.188940 2 O px 21 -0.188461 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347668D-01 Symmetry=a1 + MO Center= 5.2D-17, 1.4D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969024 4 C s 58 -1.560864 5 H s + 60 -1.560864 6 H s 51 0.953522 4 C pz + 37 0.240335 3 C pz 47 0.190154 4 C pz + 6 0.167369 1 O s 20 0.167369 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.531806D-01 Symmetry=b1 + MO Center= 9.2D-18, -8.2D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910838 3 C px 49 -0.588319 4 C px + 31 0.497091 3 C px 7 -0.406416 1 O px + 21 -0.406416 2 O px 3 -0.233699 1 O px + 17 -0.233699 2 O px 45 -0.166504 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796120D-01 Symmetry=b2 + MO Center= -1.7D-33, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901831 5 H s 60 -1.901831 6 H s + 50 1.891782 4 C py 36 -0.538252 3 C py + 46 0.328104 4 C py 6 -0.212398 1 O s + 20 0.212398 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376845D-01 Symmetry=a1 + MO Center= -3.8D-18, 5.6D-18, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.471221 3 C s 51 2.308432 4 C pz + 48 -1.942601 4 C s 6 -0.890594 1 O s + 20 -0.890594 2 O s 37 0.819344 3 C pz + 8 -0.514511 1 O py 22 0.514511 2 O py + 9 -0.351078 1 O pz 23 -0.351078 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488203D-01 Symmetry=a1 + MO Center= 1.6D-17, 7.9D-16, -4.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043887 3 C pz 48 -2.526887 4 C s + 51 1.816074 4 C pz 6 1.352037 1 O s + 20 1.352037 2 O s 8 0.841064 1 O py + 22 -0.841064 2 O py 33 0.285094 3 C pz + 30 0.243972 3 C s 34 -0.230896 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069974D-01 Symmetry=b2 + MO Center= -1.5D-32, 9.3D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264971 3 C py 6 1.858781 1 O s + 20 -1.858781 2 O s 50 -1.334814 4 C py + 58 -0.815583 5 H s 60 0.815583 6 H s + 9 0.711651 1 O pz 23 -0.711651 2 O pz + 8 0.542245 1 O py 22 0.542245 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519361D-01 Symmetry=b1 + MO Center= 2.0D-17, -1.2D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913250 3 C px 31 -0.759916 3 C px + 45 -0.721773 4 C px 49 0.460744 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.221083D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 4.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.393951 4 C s 37 1.318703 3 C pz + 30 0.857960 3 C s 34 -0.566055 3 C s + 33 -0.488059 3 C pz 6 0.439604 1 O s + 20 0.439604 2 O s 51 -0.416756 4 C pz + 47 0.398292 4 C pz 57 0.308311 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354966D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.6D-15, 7.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.676388 3 C pz 34 0.839575 3 C s + 51 0.789702 4 C pz 33 -0.716049 3 C pz + 44 -0.662879 4 C s 57 -0.436980 5 H s + 59 -0.436980 6 H s 30 -0.433873 3 C s + 6 0.292506 1 O s 20 0.292506 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366647D-01 Symmetry=b1 + MO Center= 2.7D-15, 6.0D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210994 3 C px 49 -1.174569 4 C px + 45 0.849775 4 C px 31 -0.714627 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12681608 + + moments of inertia (a.u.) + ------------------ + 308.592389704115 0.000000000000 0.000000000000 + 0.000000000000 161.421489386505 0.000000000000 + 0.000000000000 0.000000000000 147.170900317611 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.624082 0.000000 -0.118997 + + 2 2 0 0 -21.026504 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.482631 0.000000 76.641576 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.289746 0.000000 94.002708 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-9.3D-06 hess= 5.8D-06 energy= -226.757241 mode=downhill + new step= 0.81 predicted energy= -226.757241 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11124079 -0.71869175 + 2 o 8.0000 0.00000000 1.11124079 -0.71869175 + 3 c 6.0000 0.00000000 0.00000000 -0.06883163 + 4 c 6.0000 0.00000000 0.00000000 1.34119549 + 5 h 1.0000 0.00000000 -0.92539525 1.90175968 + 6 h 1.0000 0.00000000 0.92539525 1.90175968 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7631970929 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1159641013 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09994060 -1.35813048 1.720 + 2 0.00000000 2.09994060 -1.35813048 1.720 + 3 0.00000000 0.00000000 -0.13007292 2.000 + 4 0.00000000 0.00000000 2.53449197 2.000 + 5 0.00000000 -1.74874346 3.59380470 1.300 + 6 0.00000000 1.74874346 3.59380470 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 96, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 914 + molecular surface = 88.058 angstrom**2 + molecular volume = 68.509 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 16.7s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 16.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.506441752176 + -elcefc- energy = -13.338484485863 + -efcefc- energy = 0.418898560601 + -lambda- energy = 0.002877193758 + -solnrg- energy = -0.413144173086 + -allefc- energy = -0.832042733687 -0.837797121202 + -ecos - energy = 12.925340312777 + Alternative 2 + -atmefc- energy = 12.506441752176 + -elcefc- energy = -13.338484485863 + -solnrg- energy = -0.416021366843 + -allefc- energy = -0.832042733687 + -ecos - energy = 12.925340312777 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572405842 1.28D-03 3.19D-04 17.0 + Alternative 1 + -atmefc- energy = 12.506547111086 + -elcefc- energy = -13.338607052796 + -efcefc- energy = 0.418906961631 + -lambda- energy = 0.002876990776 + -solnrg- energy = -0.413152980079 + -allefc- energy = -0.832059941710 -0.837813923262 + -ecos - energy = 12.925454072717 + Alternative 2 + -atmefc- energy = 12.506547111086 + -elcefc- energy = -13.338607052796 + -solnrg- energy = -0.416029970855 + -allefc- energy = -0.832059941710 + -ecos - energy = 12.925454072717 + 2 -226.7572407451 5.11D-05 3.03D-05 17.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572407451 + (electrostatic) solvation energy = 226.7572407451 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757240745144 + One-electron energy = -548.281320261420 + Two-electron energy = 203.835428350694 + Nuclear repulsion energy = 104.763197092866 + COSMO energy = 12.925454072717 + + Time for solution = 0.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4055 + 2 -20.4055 + 3 -11.2453 + 4 -11.0918 + 5 -1.2754 + 6 -1.1642 + 7 -0.8643 + 8 -0.6269 + 9 -0.5360 + 10 -0.5337 + 11 -0.4869 + 12 -0.4569 + 13 -0.3422 + 14 -0.3353 + 15 -0.3216 + 16 -0.2136 + 17 0.3348 + 18 0.3531 + 19 0.3796 + 20 0.5377 + 21 0.5488 + 22 0.6070 + 23 0.8519 + 24 0.9219 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275447D+00 Symmetry=a1 + MO Center= -2.9D-21, -1.4D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297251 1 O s 20 0.297251 2 O s + 2 0.284600 1 O s 16 0.284600 2 O s + 30 0.238911 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164213D+00 Symmetry=b2 + MO Center= 2.6D-18, 3.4D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366892 1 O s 20 -0.366892 2 O s + 2 0.326578 1 O s 16 -0.326578 2 O s + 32 -0.224275 3 C py 1 -0.153496 1 O s + 15 0.153496 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.643481D-01 Symmetry=a1 + MO Center= 5.6D-19, -3.8D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323097 4 C s 48 0.317638 4 C s + 33 0.216661 3 C pz 43 -0.179425 4 C s + 30 0.160875 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269477D-01 Symmetry=a1 + MO Center= -1.6D-19, -1.5D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272101 3 C s 47 -0.220337 4 C pz + 6 -0.210747 1 O s 20 -0.210747 2 O s + 4 0.200795 1 O py 18 -0.200795 2 O py + 48 -0.161284 4 C s 34 0.157415 3 C s + 8 0.152844 1 O py 22 -0.152844 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359880D-01 Symmetry=a1 + MO Center= -2.4D-18, -1.7D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330360 3 C pz 4 -0.266034 1 O py + 18 0.266034 2 O py 47 -0.258106 4 C pz + 8 -0.196816 1 O py 22 0.196816 2 O py + 51 -0.152943 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336609D-01 Symmetry=b2 + MO Center= -3.3D-22, 2.5D-16, 7.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284585 3 C py 46 0.237324 4 C py + 5 -0.226177 1 O pz 19 0.226177 2 O pz + 9 -0.174422 1 O pz 23 0.174422 2 O pz + 4 -0.170185 1 O py 18 -0.170185 2 O py + 50 0.153788 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868703D-01 Symmetry=b1 + MO Center= -5.6D-17, -6.6D-18, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324133 1 O px 17 0.324133 2 O px + 31 0.289284 3 C px 7 0.245873 1 O px + 21 0.245873 2 O px 35 0.174988 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.568963D-01 Symmetry=b2 + MO Center= -3.7D-25, 5.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312811 4 C py 58 -0.244783 5 H s + 60 0.244783 6 H s 32 -0.217812 3 C py + 4 0.203242 1 O py 18 0.203242 2 O py + 57 -0.200915 5 H s 59 0.200915 6 H s + 8 0.161111 1 O py 22 0.161111 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421913D-01 Symmetry=a1 + MO Center= 3.1D-18, 1.0D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384542 1 O pz 19 0.384542 2 O pz + 9 0.338879 1 O pz 23 0.338879 2 O pz + 48 -0.270745 4 C s 47 0.230619 4 C pz + 33 -0.197256 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353473D-01 Symmetry=a2 + MO Center= -2.5D-18, -5.7D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428568 1 O px 17 -0.428568 2 O px + 7 0.392041 1 O px 21 -0.392041 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.216193D-01 Symmetry=b2 + MO Center= -1.9D-24, 3.2D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316924 1 O py 18 0.316924 2 O py + 5 -0.314760 1 O pz 19 0.314760 2 O pz + 8 0.287004 1 O py 22 0.287004 2 O py + 9 -0.259215 1 O pz 23 0.259215 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.136012D-01 Symmetry=b1 + MO Center= 1.0D-15, -4.6D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555090 4 C px 45 0.441955 4 C px + 3 -0.189069 1 O px 7 -0.188565 1 O px + 17 -0.189069 2 O px 21 -0.188565 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347523D-01 Symmetry=a1 + MO Center= 5.2D-17, -1.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.968626 4 C s 58 -1.560723 5 H s + 60 -1.560723 6 H s 51 0.953513 4 C pz + 37 0.240266 3 C pz 47 0.190213 4 C pz + 6 0.167209 1 O s 20 0.167209 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.531065D-01 Symmetry=b1 + MO Center= -3.1D-18, -3.1D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910729 3 C px 49 -0.588615 4 C px + 31 0.497084 3 C px 7 -0.406211 1 O px + 21 -0.406211 2 O px 3 -0.233632 1 O px + 17 -0.233632 2 O px 45 -0.166554 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.795668D-01 Symmetry=b2 + MO Center= 8.7D-25, 3.6D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901657 5 H s 60 -1.901657 6 H s + 50 1.891756 4 C py 36 -0.538145 3 C py + 46 0.328109 4 C py 6 -0.212211 1 O s + 20 0.212211 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376981D-01 Symmetry=a1 + MO Center= -1.0D-18, -9.7D-18, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.472164 3 C s 51 2.308079 4 C pz + 48 -1.943250 4 C s 6 -0.890741 1 O s + 20 -0.890741 2 O s 37 0.818599 3 C pz + 8 -0.514966 1 O py 22 0.514966 2 O py + 9 -0.350964 1 O pz 23 -0.350964 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.488175D-01 Symmetry=a1 + MO Center= 1.5D-17, 7.7D-16, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043836 3 C pz 48 -2.529406 4 C s + 51 1.818168 4 C pz 6 1.350374 1 O s + 20 1.350374 2 O s 8 0.840476 1 O py + 22 -0.840476 2 O py 33 0.285225 3 C pz + 30 0.243912 3 C s 34 -0.225053 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.069799D-01 Symmetry=b2 + MO Center= -3.0D-24, -8.1D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.264571 3 C py 6 1.858083 1 O s + 20 -1.858083 2 O s 50 -1.335738 4 C py + 58 -0.816050 5 H s 60 0.816050 6 H s + 9 0.711578 1 O pz 23 -0.711578 2 O pz + 8 0.542431 1 O py 22 0.542431 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519145D-01 Symmetry=b1 + MO Center= 1.7D-17, -1.1D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912439 3 C px 31 -0.759401 3 C px + 45 -0.722314 4 C px 49 0.461532 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.219122D-01 Symmetry=a1 + MO Center= -1.8D-15, 3.4D-14, 3.2D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.392923 4 C s 37 1.327860 3 C pz + 30 0.856529 3 C s 34 -0.563064 3 C s + 33 -0.492596 3 C pz 6 0.441574 1 O s + 20 0.441574 2 O s 51 -0.411619 4 C pz + 47 0.396457 4 C pz 57 0.305760 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.355235D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.671015 3 C pz 34 0.843040 3 C s + 51 0.790405 4 C pz 33 -0.712220 3 C pz + 44 -0.665578 4 C s 30 -0.440083 3 C s + 57 -0.438561 5 H s 59 -0.438561 6 H s + 6 0.290720 1 O s 20 0.290720 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.367013D-01 Symmetry=b1 + MO Center= 2.7D-15, -1.9D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.211709 3 C px 49 -1.174357 4 C px + 45 0.849279 4 C px 31 -0.715265 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12670303 + + moments of inertia (a.u.) + ------------------ + 308.625616479003 0.000000000000 0.000000000000 + 0.000000000000 161.394424898602 0.000000000000 + 0.000000000000 0.000000000000 147.231191580401 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.625357 0.000000 -0.115964 + + 2 2 0 0 -21.026086 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.486775 0.000000 76.672215 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.286986 0.000000 93.986570 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099941 -1.358130 0.000000 0.000248 -0.000148 + 2 o 0.000000 2.099941 -1.358130 0.000000 -0.000248 -0.000148 + 3 c 0.000000 0.000000 -0.130073 0.000000 0.000000 0.000532 + 4 c 0.000000 0.000000 2.534492 0.000000 0.000000 -0.000318 + 5 h 0.000000 -1.748743 3.593805 0.000000 -0.000020 0.000041 + 6 h 0.000000 1.748743 3.593805 0.000000 0.000020 0.000041 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.04 | 0.17 | + ---------------------------------------- + | WALL | 0.04 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75724075 -3.8D-06 0.00024 0.00011 0.00088 0.00184 17.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28731 -0.00014 + 2 Stretch 2 3 1.28731 -0.00014 + 3 Stretch 3 4 1.41003 -0.00024 + 4 Stretch 4 5 1.08194 0.00004 + 5 Stretch 4 6 1.08194 0.00004 + 6 Bend 1 3 2 119.36131 -0.00022 + 7 Bend 1 3 4 120.31935 0.00011 + 8 Bend 2 3 4 120.31935 0.00011 + 9 Bend 3 4 5 121.20566 0.00001 + 10 Bend 3 4 6 121.20566 0.00001 + 11 Bend 5 4 6 117.58868 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10097673 -1.35740759 1.720 + 2 0.00000000 2.10097673 -1.35740759 1.720 + 3 0.00000000 0.00000000 -0.13102651 2.000 + 4 0.00000000 0.00000000 2.53443655 2.000 + 5 0.00000000 -1.74864337 3.59358631 1.300 + 6 0.00000000 1.74864337 3.59358631 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.061 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 17.5s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 17.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.505848898050 + -elcefc- energy = -13.337831614435 + -efcefc- energy = 0.418868632325 + -lambda- energy = 0.002877274132 + -solnrg- energy = -0.413114084060 + -allefc- energy = -0.831982716385 -0.837737264650 + -ecos - energy = 12.924717530375 + Alternative 2 + -atmefc- energy = 12.505848898050 + -elcefc- energy = -13.337831614435 + -solnrg- energy = -0.415991358193 + -allefc- energy = -0.831982716385 + -ecos - energy = 12.924717530375 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572404490 2.77D-03 8.26D-04 17.8 + Alternative 1 + -atmefc- energy = 12.505745367082 + -elcefc- energy = -13.337708355912 + -efcefc- energy = 0.418859176774 + -lambda- energy = 0.002877682359 + -solnrg- energy = -0.413103812056 + -allefc- energy = -0.831962988830 -0.837718353549 + -ecos - energy = 12.924604543856 + Alternative 2 + -atmefc- energy = 12.505745367082 + -elcefc- energy = -13.337708355912 + -solnrg- energy = -0.415981494415 + -allefc- energy = -0.831962988830 + -ecos - energy = 12.924604543856 + 2 -226.7572411188 4.80D-05 2.93D-05 18.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572411188 + (electrostatic) solvation energy = 226.7572411188 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757241118798 + One-electron energy = -548.256281078740 + Two-electron energy = 203.822463754180 + Nuclear repulsion energy = 104.751971661905 + COSMO energy = 12.924604543856 + + Time for solution = 0.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2454 + 4 -11.0917 + 5 -1.2754 + 6 -1.1644 + 7 -0.8642 + 8 -0.6270 + 9 -0.5359 + 10 -0.5337 + 11 -0.4869 + 12 -0.4570 + 13 -0.3421 + 14 -0.3355 + 15 -0.3218 + 16 -0.2135 + 17 0.3348 + 18 0.3530 + 19 0.3796 + 20 0.5376 + 21 0.5487 + 22 0.6071 + 23 0.8520 + 24 0.9217 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275426D+00 Symmetry=a1 + MO Center= -6.1D-21, -1.8D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297297 1 O s 20 0.297297 2 O s + 2 0.284618 1 O s 16 0.284618 2 O s + 30 0.238918 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164393D+00 Symmetry=b2 + MO Center= 2.6D-18, 1.2D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366865 1 O s 20 -0.366865 2 O s + 2 0.326563 1 O s 16 -0.326563 2 O s + 32 -0.224320 3 C py 1 -0.153487 1 O s + 15 0.153487 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.641637D-01 Symmetry=a1 + MO Center= -1.6D-33, 1.5D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323101 4 C s 48 0.317638 4 C s + 33 0.216498 3 C pz 43 -0.179421 4 C s + 30 0.160754 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269799D-01 Symmetry=a1 + MO Center= -4.5D-20, -7.7D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272160 3 C s 47 -0.220093 4 C pz + 6 -0.210921 1 O s 20 -0.210921 2 O s + 4 0.201047 1 O py 18 -0.201047 2 O py + 48 -0.161056 4 C s 34 0.157481 3 C s + 8 0.152994 1 O py 22 -0.152994 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359411D-01 Symmetry=a1 + MO Center= -2.6D-18, -2.3D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330351 3 C pz 4 -0.265811 1 O py + 18 0.265811 2 O py 47 -0.258112 4 C pz + 8 -0.196627 1 O py 22 0.196627 2 O py + 51 -0.152810 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336879D-01 Symmetry=b2 + MO Center= -2.8D-22, 7.8D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284762 3 C py 46 0.236982 4 C py + 5 -0.226225 1 O pz 19 0.226225 2 O pz + 9 -0.174478 1 O pz 23 0.174478 2 O pz + 4 -0.170577 1 O py 18 -0.170577 2 O py + 50 0.153616 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868756D-01 Symmetry=b1 + MO Center= -5.6D-17, -1.6D-19, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324191 1 O px 17 0.324191 2 O px + 31 0.289253 3 C px 7 0.245917 1 O px + 21 0.245917 2 O px 35 0.174993 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569732D-01 Symmetry=b2 + MO Center= 5.3D-23, -4.7D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313028 4 C py 58 -0.244878 5 H s + 60 0.244878 6 H s 32 -0.217562 3 C py + 4 0.203304 1 O py 18 0.203304 2 O py + 57 -0.201016 5 H s 59 0.201016 6 H s + 8 0.161161 1 O py 22 0.161161 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420708D-01 Symmetry=a1 + MO Center= 3.8D-18, 2.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384563 1 O pz 19 0.384563 2 O pz + 9 0.338888 1 O pz 23 0.338888 2 O pz + 48 -0.270879 4 C s 47 0.230811 4 C pz + 33 -0.197376 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354619D-01 Symmetry=a2 + MO Center= -2.5D-18, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428558 1 O px 17 -0.428558 2 O px + 7 0.392003 1 O px 21 -0.392003 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218115D-01 Symmetry=b2 + MO Center= 8.1D-24, 2.8D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316498 1 O py 5 -0.315076 1 O pz + 18 0.316498 2 O py 19 0.315076 2 O pz + 8 0.286576 1 O py 22 0.286576 2 O py + 9 -0.259522 1 O pz 23 0.259522 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135033D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.4D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555224 4 C px 45 0.441966 4 C px + 3 -0.188992 1 O px 7 -0.188493 1 O px + 17 -0.188992 2 O px 21 -0.188493 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347999D-01 Symmetry=a1 + MO Center= 5.1D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969560 4 C s 58 -1.560887 5 H s + 60 -1.560887 6 H s 51 0.953169 4 C pz + 37 0.239901 3 C pz 47 0.190190 4 C pz + 6 0.167276 1 O s 20 0.167276 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.530023D-01 Symmetry=b1 + MO Center= -3.1D-18, -1.9D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910440 3 C px 49 -0.588118 4 C px + 31 0.497082 3 C px 7 -0.406171 1 O px + 21 -0.406171 2 O px 3 -0.233698 1 O px + 17 -0.233698 2 O px 45 -0.166522 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796498D-01 Symmetry=b2 + MO Center= 4.9D-25, -1.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902220 5 H s 60 -1.902220 6 H s + 50 1.892256 4 C py 36 -0.538897 3 C py + 46 0.328127 4 C py 6 -0.212719 1 O s + 20 0.212719 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376087D-01 Symmetry=a1 + MO Center= -1.1D-18, 2.6D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.469149 3 C s 51 2.305309 4 C pz + 48 -1.939186 4 C s 6 -0.891148 1 O s + 20 -0.891148 2 O s 37 0.817014 3 C pz + 8 -0.515799 1 O py 22 0.515799 2 O py + 9 -0.350363 1 O pz 23 -0.350363 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487361D-01 Symmetry=a1 + MO Center= 1.4D-17, -2.6D-16, -4.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.038971 3 C pz 48 -2.525689 4 C s + 51 1.817259 4 C pz 6 1.346801 1 O s + 20 1.346801 2 O s 8 0.839235 1 O py + 22 -0.839235 2 O py 33 0.285536 3 C pz + 30 0.243414 3 C s 34 -0.222574 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.071166D-01 Symmetry=b2 + MO Center= 2.0D-24, -3.5D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.267018 3 C py 6 1.859946 1 O s + 20 -1.859946 2 O s 50 -1.334790 4 C py + 58 -0.815242 5 H s 60 0.815242 6 H s + 9 0.711244 1 O pz 23 -0.711244 2 O pz + 8 0.543606 1 O py 22 0.543606 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519811D-01 Symmetry=b1 + MO Center= -4.0D-20, -3.6D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913254 3 C px 31 -0.760080 3 C px + 45 -0.721670 4 C px 49 0.460693 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217474D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 2.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.390735 4 C s 37 1.327067 3 C pz + 30 0.856613 3 C s 34 -0.564518 3 C s + 33 -0.494096 3 C pz 6 0.441181 1 O s + 20 0.441181 2 O s 51 -0.411592 4 C pz + 47 0.395375 4 C pz 57 0.305095 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354566D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.664696 3 C pz 34 0.842889 3 C s + 51 0.791898 4 C pz 33 -0.713360 3 C pz + 44 -0.663523 4 C s 30 -0.439329 3 C s + 57 -0.439051 5 H s 59 -0.439051 6 H s + 6 0.288120 1 O s 20 0.288120 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366595D-01 Symmetry=b1 + MO Center= 2.7D-15, 4.7D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210678 3 C px 49 -1.174454 4 C px + 45 0.849890 4 C px 31 -0.714586 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12652069 + + moments of inertia (a.u.) + ------------------ + 308.700486978276 0.000000000000 0.000000000000 + 0.000000000000 161.330758736844 0.000000000000 + 0.000000000000 0.000000000000 147.369728241432 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.621978 0.000000 -0.110889 + + 2 2 0 0 -21.027326 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.492551 0.000000 76.741159 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.286393 0.000000 93.951830 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-06 hess= 8.7D-07 energy= -226.757241 mode=downhill + new step= 0.72 predicted energy= -226.757241 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 + 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 3 c 6.0000 0.00000000 0.00000000 -0.06919285 + 4 c 6.0000 0.00000000 0.00000000 1.34117451 + 5 h 1.0000 0.00000000 -0.92535734 1.90167697 + 6 h 1.0000 0.00000000 0.92535734 1.90167697 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7551585191 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1123312908 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10068246 -1.35761305 1.720 + 2 0.00000000 2.10068246 -1.35761305 1.720 + 3 0.00000000 0.00000000 -0.13075553 2.000 + 4 0.00000000 0.00000000 2.53445232 2.000 + 5 0.00000000 -1.74867181 3.59364839 1.300 + 6 0.00000000 1.74867181 3.59364839 1.300 + number of segments per atom = 320 + number of points per atom = 320 + atom ( nspa, nppa ) + ---------------------- + 1 ( 197, 0 ) 0 + 2 ( 197, 0 ) 0 + 3 ( 100, 0 ) 0 + 4 ( 184, 0 ) 0 + 5 ( 120, 0 ) 0 + 6 ( 120, 0 ) 0 + number of -cosmo- surface points = 918 + molecular surface = 88.060 angstrom**2 + molecular volume = 68.510 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -icosahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + old potential + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 18.1s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 18.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.505943759083 + -elcefc- energy = -13.337928669558 + -efcefc- energy = 0.418870058771 + -lambda- energy = 0.002877603533 + -solnrg- energy = -0.413114851705 + -allefc- energy = -0.831984910476 -0.837740117542 + -ecos - energy = 12.924813817854 + Alternative 2 + -atmefc- energy = 12.505943759083 + -elcefc- energy = -13.337928669558 + -solnrg- energy = -0.415992455238 + -allefc- energy = -0.831984910476 + -ecos - energy = 12.924813817854 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7572411420 7.82D-04 2.33D-04 18.4 + Alternative 1 + -atmefc- energy = 12.505958787866 + -elcefc- energy = -13.337946541338 + -efcefc- energy = 0.418871402527 + -lambda- energy = 0.002877525791 + -solnrg- energy = -0.413116350945 + -allefc- energy = -0.831987753472 -0.837742805054 + -ecos - energy = 12.924830190393 + Alternative 2 + -atmefc- energy = 12.505958787866 + -elcefc- energy = -13.337946541338 + -solnrg- energy = -0.415993876736 + -allefc- energy = -0.831987753472 + -ecos - energy = 12.924830190393 + 2 -226.7572411949 8.11D-06 4.44D-06 18.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7572411949 + (electrostatic) solvation energy = 226.7572411949 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757241194864 + One-electron energy = -548.263323090158 + Two-electron energy = 203.826093185850 + Nuclear repulsion energy = 104.755158519052 + COSMO energy = 12.924830190393 + + Time for solution = 0.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4056 + 3 -11.2454 + 4 -11.0917 + 5 -1.2754 + 6 -1.1643 + 7 -0.8642 + 8 -0.6270 + 9 -0.5360 + 10 -0.5337 + 11 -0.4869 + 12 -0.4570 + 13 -0.3421 + 14 -0.3354 + 15 -0.3218 + 16 -0.2135 + 17 0.3348 + 18 0.3530 + 19 0.3796 + 20 0.5376 + 21 0.5488 + 22 0.6071 + 23 0.8520 + 24 0.9218 + 25 0.9355 + 26 0.9367 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275434D+00 Symmetry=a1 + MO Center= 1.0D-21, 1.2D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297285 1 O s 20 0.297285 2 O s + 2 0.284613 1 O s 16 0.284613 2 O s + 30 0.238916 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164344D+00 Symmetry=b2 + MO Center= 9.0D-26, 8.3D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366872 1 O s 20 -0.366872 2 O s + 2 0.326567 1 O s 16 -0.326567 2 O s + 32 -0.224308 3 C py 1 -0.153489 1 O s + 15 0.153489 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.642157D-01 Symmetry=a1 + MO Center= -3.1D-21, 2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323099 4 C s 48 0.317637 4 C s + 33 0.216545 3 C pz 43 -0.179421 4 C s + 30 0.160790 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269715D-01 Symmetry=a1 + MO Center= 1.7D-32, 3.6D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272143 3 C s 47 -0.220157 4 C pz + 6 -0.210874 1 O s 20 -0.210874 2 O s + 4 0.200980 1 O py 18 -0.200980 2 O py + 48 -0.161117 4 C s 34 0.157458 3 C s + 8 0.152953 1 O py 22 -0.152953 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359555D-01 Symmetry=a1 + MO Center= 4.7D-20, -6.1D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330352 3 C pz 4 -0.265872 1 O py + 18 0.265872 2 O py 47 -0.258112 4 C pz + 8 -0.196676 1 O py 22 0.196676 2 O py + 51 -0.152852 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336810D-01 Symmetry=b2 + MO Center= -2.9D-33, 3.1D-17, 6.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284718 3 C py 46 0.237071 4 C py + 5 -0.226215 1 O pz 19 0.226215 2 O pz + 9 -0.174466 1 O pz 23 0.174466 2 O pz + 4 -0.170470 1 O py 18 -0.170470 2 O py + 50 0.153660 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.868754D-01 Symmetry=b1 + MO Center= -5.5D-17, -2.0D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324175 1 O px 17 0.324175 2 O px + 31 0.289263 3 C px 7 0.245904 1 O px + 21 0.245904 2 O px 35 0.174993 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.569510D-01 Symmetry=b2 + MO Center= 5.8D-23, 9.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312970 4 C py 58 -0.244859 5 H s + 60 0.244859 6 H s 32 -0.217628 3 C py + 4 0.203284 1 O py 18 0.203284 2 O py + 57 -0.200990 5 H s 59 0.200990 6 H s + 8 0.161144 1 O py 22 0.161144 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421066D-01 Symmetry=a1 + MO Center= 3.6D-18, 1.3D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384556 1 O pz 19 0.384556 2 O pz + 9 0.338883 1 O pz 23 0.338883 2 O pz + 48 -0.270849 4 C s 47 0.230758 4 C pz + 33 -0.197343 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354305D-01 Symmetry=a2 + MO Center= 2.3D-20, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428561 1 O px 17 -0.428561 2 O px + 7 0.392014 1 O px 21 -0.392014 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.217592D-01 Symmetry=b2 + MO Center= 1.9D-23, 5.6D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316619 1 O py 18 0.316619 2 O py + 5 -0.314987 1 O pz 19 0.314987 2 O pz + 8 0.286695 1 O py 22 0.286695 2 O py + 9 -0.259435 1 O pz 23 0.259435 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135311D-01 Symmetry=b1 + MO Center= 1.0D-15, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555195 4 C px 45 0.441965 4 C px + 3 -0.189010 1 O px 7 -0.188508 1 O px + 17 -0.189010 2 O px 21 -0.188508 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347869D-01 Symmetry=a1 + MO Center= 5.2D-17, -7.3D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.969296 4 C s 58 -1.560841 5 H s + 60 -1.560841 6 H s 51 0.953268 4 C pz + 37 0.240006 3 C pz 47 0.190196 4 C pz + 6 0.167258 1 O s 20 0.167258 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.530316D-01 Symmetry=b1 + MO Center= -2.9D-18, -1.1D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910522 3 C px 49 -0.588251 4 C px + 31 0.497084 3 C px 7 -0.406185 1 O px + 21 -0.406185 2 O px 3 -0.233683 1 O px + 17 -0.233683 2 O px 45 -0.166526 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796267D-01 Symmetry=b2 + MO Center= 5.0D-25, 6.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.902059 5 H s 60 -1.902059 6 H s + 50 1.892115 4 C py 36 -0.538681 3 C py + 46 0.328122 4 C py 6 -0.212573 1 O s + 20 0.212573 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.376341D-01 Symmetry=a1 + MO Center= -1.1D-18, -6.5D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.470017 3 C s 51 2.305997 4 C pz + 48 -1.940206 4 C s 6 -0.891104 1 O s + 20 -0.891104 2 O s 37 0.817301 3 C pz + 8 -0.515608 1 O py 22 0.515608 2 O py + 9 -0.350529 1 O pz 23 -0.350529 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.487589D-01 Symmetry=a1 + MO Center= 1.2D-17, 4.0D-16, -4.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.040397 3 C pz 48 -2.526852 4 C s + 51 1.817640 4 C pz 6 1.347767 1 O s + 20 1.347767 2 O s 8 0.839560 1 O py + 22 -0.839560 2 O py 33 0.285454 3 C pz + 30 0.243555 3 C s 34 -0.223037 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.070772D-01 Symmetry=b2 + MO Center= 2.6D-24, 3.5D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.266324 3 C py 6 1.859417 1 O s + 20 -1.859417 2 O s 50 -1.335064 4 C py + 58 -0.815475 5 H s 60 0.815475 6 H s + 9 0.711340 1 O pz 23 -0.711340 2 O pz + 8 0.543273 1 O py 22 0.543273 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.519622D-01 Symmetry=b1 + MO Center= -7.4D-20, 5.2D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913034 3 C px 31 -0.759895 3 C px + 45 -0.721845 4 C px 49 0.460919 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217935D-01 Symmetry=a1 + MO Center= -1.7D-15, 3.4D-14, 3.0D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.391331 4 C s 37 1.327365 3 C pz + 30 0.856572 3 C s 34 -0.564082 3 C s + 33 -0.493709 3 C pz 6 0.441308 1 O s + 20 0.441308 2 O s 51 -0.411566 4 C pz + 47 0.395672 4 C pz 57 0.305261 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.354759D-01 Symmetry=a1 + MO Center= -1.9D-15, 3.4D-15, 7.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.666432 3 C pz 34 0.842977 3 C s + 51 0.791497 4 C pz 33 -0.713010 3 C pz + 44 -0.664120 4 C s 30 -0.439594 3 C s + 57 -0.438927 5 H s 59 -0.438927 6 H s + 6 0.288834 1 O s 20 0.288834 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366715D-01 Symmetry=b1 + MO Center= 2.7D-15, -1.4D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210962 3 C px 49 -1.174431 4 C px + 45 0.849724 4 C px 31 -0.714770 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12657252 + + moments of inertia (a.u.) + ------------------ + 308.679226458577 0.000000000000 0.000000000000 + 0.000000000000 161.348850432887 0.000000000000 + 0.000000000000 0.000000000000 147.330376025690 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.622834 0.000000 -0.112331 + + 2 2 0 0 -21.027001 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.490790 0.000000 76.721575 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.286863 0.000000 93.961702 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + old potential + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100682 -1.357613 0.000000 0.000000 0.000010 + 2 o 0.000000 2.100682 -1.357613 0.000000 -0.000000 0.000010 + 3 c 0.000000 0.000000 -0.130756 0.000000 0.000000 -0.000003 + 4 c 0.000000 0.000000 2.534452 0.000000 0.000000 -0.000041 + 5 h 0.000000 -1.748672 3.593648 0.000000 0.000023 0.000013 + 6 h 0.000000 1.748672 3.593648 0.000000 -0.000023 0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.05 | 0.17 | + ---------------------------------------- + | WALL | 0.05 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.00001 + 2 Stretch 2 3 1.28733 -0.00001 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08187 -0.00001 + 5 Stretch 4 6 1.08187 -0.00001 + 6 Bend 1 3 2 119.42774 0.00001 + 7 Bend 1 3 4 120.28613 -0.00000 + 8 Bend 2 3 4 120.28613 -0.00000 + 9 Bend 3 4 5 121.20390 0.00001 + 10 Bend 3 4 6 121.20390 0.00001 + 11 Bend 5 4 6 117.59220 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.00001 + 2 Stretch 2 3 1.28733 -0.00001 + 3 Stretch 3 4 1.41037 -0.00002 + 4 Stretch 4 5 1.08187 -0.00001 + 5 Stretch 4 6 1.08187 -0.00001 + 6 Bend 1 3 2 119.42774 0.00001 + 7 Bend 1 3 4 120.28613 -0.00000 + 8 Bend 2 3 4 120.28613 -0.00000 + 9 Bend 3 4 5 121.20390 0.00001 + 10 Bend 3 4 6 121.20390 0.00001 + 11 Bend 5 4 6 117.59220 -0.00002 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 + 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 3 c 6.0000 0.00000000 0.00000000 -0.06919285 + 4 c 6.0000 0.00000000 0.00000000 1.34117451 + 5 h 1.0000 0.00000000 -0.92535734 1.90167697 + 6 h 1.0000 0.00000000 0.92535734 1.90167697 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.7551585191 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.1123312908 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28733 -0.06751 + 2 Stretch 2 3 1.28733 -0.06751 + 3 Stretch 3 4 1.41037 0.08158 + 4 Stretch 4 5 1.08187 0.00927 + 5 Stretch 4 6 1.08187 0.00927 + 6 Bend 1 3 2 119.42774 8.04757 + 7 Bend 1 3 4 120.28613 -4.02378 + 8 Bend 2 3 4 120.28613 -4.02378 + 9 Bend 3 4 5 121.20390 1.06136 + 10 Bend 3 4 6 121.20390 1.06136 + 11 Bend 5 4 6 117.59220 -2.12273 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43270 | 1.28733 + 3 c | 2 o | 2.43270 | 1.28733 + 4 c | 3 c | 2.66521 | 1.41037 + 5 h | 4 c | 2.04444 | 1.08187 + 6 h | 4 c | 2.04444 | 1.08187 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.43 + 1 o | 3 c | 4 c | 120.29 + 2 o | 3 c | 4 c | 120.29 + 3 c | 4 c | 5 h | 121.20 + 3 c | 4 c | 6 h | 121.20 + 5 h | 4 c | 6 h | 117.59 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 9.2s wall: 9.2s + + + NWChem Input Module + ------------------- + + + GEPOL cavity + ------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.35484 + 2 Stretch 2 3 1.35484 + 3 Stretch 3 4 1.32879 + 4 Stretch 4 5 1.07261 + 5 Stretch 4 6 1.07261 + 6 Bend 1 3 2 111.38018 + 7 Bend 1 3 4 124.30991 + 8 Bend 2 3 4 124.30991 + 9 Bend 3 4 5 120.14254 + 10 Bend 3 4 6 120.14254 + 11 Bend 5 4 6 119.71492 + 12 Torsion 1 3 4 5 0.00000 + 13 Torsion 1 3 4 6 180.00000 + 14 Torsion 2 3 4 5 180.00000 + 15 Torsion 2 3 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + o 0.00000000 -1.11909860 -0.74663533 + o 0.00000000 1.11909860 -0.74663533 + c 0.00000000 0.00000000 0.01704568 + c 0.00000000 0.00000000 1.34583332 + h 0.00000000 -0.92756722 1.88444570 + h 0.00000000 0.92756722 1.88444570 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.56028 | 1.35484 + 3 c | 2 o | 2.56028 | 1.35484 + 4 c | 3 c | 2.51104 | 1.32879 + 5 h | 4 c | 2.02693 | 1.07261 + 6 h | 4 c | 2.02693 | 1.07261 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 111.38 + 1 o | 3 c | 4 c | 124.31 + 2 o | 3 c | 4 c | 124.31 + 3 c | 4 c | 5 h | 120.14 + 3 c | 4 c | 6 h | 120.14 + 5 h | 4 c | 6 h | 119.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + GEPOL cavity + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 99 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11909860 -0.74663533 + 2 o 8.0000 0.00000000 1.11909860 -0.74663533 + 3 c 6.0000 0.00000000 0.00000000 0.01704568 + 4 c 6.0000 0.00000000 0.00000000 1.34583332 + 5 h 1.0000 0.00000000 -0.92756722 1.88444570 + 6 h 1.0000 0.00000000 0.92756722 1.88444570 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 103.3732581554 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.11478971 -1.41093619 1.720 + 2 0.00000000 2.11478971 -1.41093619 1.720 + 3 0.00000000 0.00000000 0.03221166 2.000 + 4 0.00000000 0.00000000 2.54325619 2.000 + 5 0.00000000 -1.75284788 3.56108601 1.300 + 6 0.00000000 1.75284788 3.56108601 1.300 + number of -cosmo- surface points = 2328 + molecular surface = 89.389 angstrom**2 + molecular volume = 69.239 angstrom**3 + G(cav/disp) = 1.307 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 18.9s + + + Loading old vectors from job with title : + +old potential + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 18.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.507272888754 + -elcefc- energy = -13.347205541241 + -efcefc- energy = 0.421469078656 + -lambda- energy = 0.002805326603 + -solnrg- energy = -0.418463573831 + -allefc- energy = -0.839932652487 -0.842938157312 + -ecos - energy = 12.928741967410 + Alternative 2 + -atmefc- energy = 12.507272888754 + -elcefc- energy = -13.347205541241 + -solnrg- energy = -0.419966326244 + -allefc- energy = -0.839932652487 + -ecos - energy = 12.927239214997 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7282362013 3.90D-01 9.12D-02 19.7 + Alternative 1 + -atmefc- energy = 12.552843642318 + -elcefc- energy = -13.401725747001 + -efcefc- energy = 0.425998351382 + -lambda- energy = 0.002675164666 + -solnrg- energy = -0.422883753302 + -allefc- energy = -0.848882104684 -0.851996702764 + -ecos - energy = 12.978841993700 + Alternative 2 + -atmefc- energy = 12.552843642318 + -elcefc- energy = -13.401725747001 + -solnrg- energy = -0.424441052342 + -allefc- energy = -0.848882104684 + -ecos - energy = 12.977284694659 + 2 -226.7431443932 3.75D-02 2.16D-02 20.3 + Alternative 1 + -atmefc- energy = 12.563371046656 + -elcefc- energy = -13.414584320989 + -efcefc- energy = 0.427177270358 + -lambda- energy = 0.002643800631 + -solnrg- energy = -0.424036003974 + -allefc- energy = -0.851213274332 -0.854354540716 + -ecos - energy = 12.990548317015 + Alternative 2 + -atmefc- energy = 12.563371046656 + -elcefc- energy = -13.414584320989 + -solnrg- energy = -0.425606637166 + -allefc- energy = -0.851213274332 + -ecos - energy = 12.988977683823 + 3 -226.7434847222 4.66D-03 2.81D-03 20.9 + Alternative 1 + -atmefc- energy = 12.565444810443 + -elcefc- energy = -13.417186120048 + -efcefc- energy = 0.427444138777 + -lambda- energy = 0.002638850854 + -solnrg- energy = -0.424297170828 + -allefc- energy = -0.851741309605 -0.854888277554 + -ecos - energy = 12.992888949220 + Alternative 2 + -atmefc- energy = 12.565444810443 + -elcefc- energy = -13.417186120048 + -solnrg- energy = -0.425870654802 + -allefc- energy = -0.851741309605 + -ecos - energy = 12.991315465245 + 4 -226.7434922507 1.10D-03 6.28D-04 21.5 + Alternative 1 + -atmefc- energy = 12.565923351612 + -elcefc- energy = -13.417787773121 + -efcefc- energy = 0.427506354206 + -lambda- energy = 0.002637661577 + -solnrg- energy = -0.424358067303 + -allefc- energy = -0.851864421509 -0.855012708412 + -ecos - energy = 12.993429705818 + Alternative 2 + -atmefc- energy = 12.565923351612 + -elcefc- energy = -13.417787773121 + -solnrg- energy = -0.425932210755 + -allefc- energy = -0.851864421509 + -ecos - energy = 12.991855562366 + 5 -226.7434931580 2.58D-04 1.45D-04 22.1 + Alternative 1 + -atmefc- energy = 12.566034654521 + -elcefc- energy = -13.417927704940 + -efcefc- energy = 0.427520821773 + -lambda- energy = 0.002637383100 + -solnrg- energy = -0.424372228646 + -allefc- energy = -0.851893050420 -0.855041643547 + -ecos - energy = 12.993555476294 + Alternative 2 + -atmefc- energy = 12.566034654521 + -elcefc- energy = -13.417927704940 + -solnrg- energy = -0.425946525210 + -allefc- energy = -0.851893050420 + -ecos - energy = 12.991981179731 + 6 -226.7434933245 6.02D-05 3.43D-05 22.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7434933245 + (electrostatic) solvation energy = 226.7434933245 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.743493324537 + One-electron energy = -545.848027623365 + Two-electron energy = 202.739294963686 + Nuclear repulsion energy = 103.373258155412 + COSMO energy = 12.991981179731 + + Time for solution = 3.8s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + Final eigenvalues + ----------------- + + 1 + 1 -20.3956 + 2 -20.3956 + 3 -11.2401 + 4 -11.1022 + 5 -1.2323 + 6 -1.1212 + 7 -0.9037 + 8 -0.6278 + 9 -0.5381 + 10 -0.5233 + 11 -0.4650 + 12 -0.4363 + 13 -0.3480 + 14 -0.3212 + 15 -0.3007 + 16 -0.2335 + 17 0.3319 + 18 0.3424 + 19 0.3656 + 20 0.5363 + 21 0.5535 + 22 0.5813 + 23 0.8391 + 24 0.8872 + 25 0.9294 + 26 0.9310 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.232338D+00 Symmetry=a1 + MO Center= 4.7D-19, 7.2D-17, -5.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.308833 1 O s 20 0.308833 2 O s + 2 0.283955 1 O s 16 0.283955 2 O s + 30 0.227161 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.121189D+00 Symmetry=b2 + MO Center= 1.4D-32, 1.7D-18, -6.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.382572 1 O s 20 -0.382572 2 O s + 2 0.330484 1 O s 16 -0.330484 2 O s + 32 -0.190341 3 C py 1 -0.154970 1 O s + 15 0.154970 2 O s + + Vector 7 Occ=2.000000D+00 E=-9.037029D-01 Symmetry=a1 + MO Center= 6.3D-19, -3.7D-17, 8.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323892 4 C s 48 0.309839 4 C s + 33 0.231778 3 C pz 43 -0.180701 4 C s + 30 0.179710 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.278108D-01 Symmetry=a1 + MO Center= 3.9D-18, -2.6D-16, 6.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 -0.281497 4 C pz 30 0.268346 3 C s + 48 -0.178119 4 C s 6 -0.176509 1 O s + 20 -0.176509 2 O s 34 0.174976 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.381232D-01 Symmetry=b2 + MO Center= -5.2D-34, 1.1D-17, 8.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334627 4 C py 32 0.214598 3 C py + 50 0.188529 4 C py 57 -0.183937 5 H s + 59 0.183937 6 H s 5 -0.166336 1 O pz + 19 0.166336 2 O pz 58 -0.151165 5 H s + 60 0.151165 6 H s + + Vector 10 Occ=2.000000D+00 E=-5.233288D-01 Symmetry=a1 + MO Center= 3.0D-18, 2.1D-16, -4.9D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.341088 3 C pz 4 -0.290852 1 O py + 18 0.290852 2 O py 47 -0.247416 4 C pz + 8 -0.224466 1 O py 22 0.224466 2 O py + 51 -0.164224 4 C pz + + Vector 11 Occ=2.000000D+00 E=-4.649882D-01 Symmetry=b1 + MO Center= -3.9D-17, 5.8D-17, -3.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310448 1 O px 17 0.310448 2 O px + 31 0.285558 3 C px 7 0.241277 1 O px + 21 0.241277 2 O px 35 0.186359 3 C px + 45 0.156430 4 C px + + Vector 12 Occ=2.000000D+00 E=-4.362828D-01 Symmetry=b2 + MO Center= 1.7D-21, 3.0D-16, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.288265 3 C py 46 -0.231760 4 C py + 5 -0.224326 1 O pz 19 0.224326 2 O pz + 4 -0.208698 1 O py 18 -0.208698 2 O py + 58 0.200763 5 H s 60 -0.200763 6 H s + 9 -0.187134 1 O pz 23 0.187134 2 O pz + + Vector 13 Occ=2.000000D+00 E=-3.480150D-01 Symmetry=a1 + MO Center= 1.4D-18, 5.5D-16, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386223 1 O pz 19 0.386223 2 O pz + 9 0.343814 1 O pz 23 0.343814 2 O pz + 48 -0.258548 4 C s 47 0.185038 4 C pz + 33 -0.174086 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.211873D-01 Symmetry=a2 + MO Center= 2.1D-20, -8.1D-16, -7.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427691 1 O px 17 -0.427691 2 O px + 7 0.395386 1 O px 21 -0.395386 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.007280D-01 Symmetry=b2 + MO Center= 3.1D-21, 5.0D-16, -6.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.350000 1 O py 18 0.350000 2 O py + 8 0.323996 1 O py 22 0.323996 2 O py + 5 -0.282334 1 O pz 19 0.282334 2 O pz + 9 -0.228952 1 O pz 23 0.228952 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.335468D-01 Symmetry=b1 + MO Center= 9.6D-16, -3.0D-16, 7.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.505405 4 C px 45 0.425074 4 C px + 3 -0.224438 1 O px 17 -0.224438 2 O px + 7 -0.221060 1 O px 21 -0.221060 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.318572D-01 Symmetry=a1 + MO Center= 4.7D-17, 3.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.929096 4 C s 58 -1.569339 5 H s + 60 -1.569339 6 H s 51 0.967411 4 C pz + 37 0.238567 3 C pz 47 0.194899 4 C pz + + Vector 18 Occ=0.000000D+00 E= 3.424137D-01 Symmetry=b1 + MO Center= 5.2D-17, -7.6D-16, 2.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.900918 3 C px 49 -0.679886 4 C px + 31 0.489860 3 C px 7 -0.358284 1 O px + 21 -0.358284 2 O px 3 -0.210309 1 O px + 17 -0.210309 2 O px 45 -0.188186 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.655699D-01 Symmetry=b2 + MO Center= -3.8D-24, 2.3D-17, 1.9D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.901099 5 H s 60 -1.901099 6 H s + 50 1.885988 4 C py 36 -0.447989 3 C py + 46 0.316415 4 C py + + Vector 20 Occ=0.000000D+00 E= 5.362895D-01 Symmetry=a1 + MO Center= 8.6D-19, -1.6D-16, 1.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.620558 3 C s 51 2.474839 4 C pz + 48 -2.392129 4 C s 37 0.966288 3 C pz + 6 -0.739077 1 O s 20 -0.739077 2 O s + 8 -0.456277 1 O py 22 0.456277 2 O py + 9 -0.374606 1 O pz 23 -0.374606 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.535071D-01 Symmetry=a1 + MO Center= 1.6D-17, 3.2D-15, 1.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.251718 3 C pz 48 -3.092577 4 C s + 51 2.103736 4 C pz 6 1.306675 1 O s + 20 1.306675 2 O s 8 0.836391 1 O py + 22 -0.836391 2 O py 34 0.448114 3 C s + 33 0.296244 3 C pz 30 0.256091 3 C s + + Vector 22 Occ=0.000000D+00 E= 5.812757D-01 Symmetry=b2 + MO Center= 4.2D-23, -1.3D-15, 3.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.824353 3 C py 50 -1.521420 4 C py + 6 1.480948 1 O s 20 -1.480948 2 O s + 58 -0.972648 5 H s 60 0.972648 6 H s + 9 0.688811 1 O pz 23 -0.688811 2 O pz + 8 0.465706 1 O py 22 0.465706 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.390778D-01 Symmetry=b1 + MO Center= 4.4D-18, 3.4D-18, 7.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.830011 4 C px 35 -0.718345 3 C px + 31 0.629409 3 C px 49 -0.631443 4 C px + + Vector 24 Occ=0.000000D+00 E= 8.871826D-01 Symmetry=a1 + MO Center= 5.1D-17, 2.7D-16, -2.4D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.881580 3 C pz 48 -1.593205 4 C s + 30 0.899443 3 C s 6 0.693257 1 O s + 20 0.693257 2 O s 34 -0.675548 3 C s + 33 -0.584371 3 C pz 47 0.295953 4 C pz + 8 0.235300 1 O py 22 -0.235300 2 O py + + Vector 25 Occ=0.000000D+00 E= 9.293619D-01 Symmetry=a1 + MO Center= -8.5D-16, -4.7D-17, 7.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.026446 3 C pz 34 1.088314 3 C s + 44 -0.881034 4 C s 30 -0.704796 3 C s + 51 0.666929 4 C pz 6 0.434527 1 O s + 20 0.434527 2 O s 57 -0.388673 5 H s + 59 -0.388673 6 H s 33 -0.376814 3 C pz + + Vector 26 Occ=0.000000D+00 E= 9.309907D-01 Symmetry=b2 + MO Center= 3.1D-21, -2.7D-15, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.267289 3 C py 32 -1.015809 3 C py + 6 0.484810 1 O s 20 -0.484810 2 O s + 50 0.453133 4 C py 58 0.423300 5 H s + 60 -0.423300 6 H s 4 -0.214792 1 O py + 18 -0.214792 2 O py 46 -0.188867 4 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12157608 + + moments of inertia (a.u.) + ------------------ + 315.279729958951 0.000000000000 0.000000000000 + 0.000000000000 166.017486378855 0.000000000000 + 0.000000000000 0.000000000000 149.262243580096 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02 + 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13 + 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03 + 5 H 1 0.93 0.53 0.40 + 6 H 1 0.93 0.53 0.40 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 1.331796 0.000000 0.000000 + + 2 2 0 0 -20.825253 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.893520 0.000000 77.702320 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -27.522362 0.000000 96.029660 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.027482 -0.047983 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.027482 -0.047983 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.153862 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.046410 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002546 -0.005743 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002546 -0.005743 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -226.74349332 0.0D+00 0.05790 0.02460 0.00000 0.00000 23.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.35484 0.04975 + 2 Stretch 2 3 1.35484 0.04975 + 3 Stretch 3 4 1.32879 -0.05790 + 4 Stretch 4 5 1.07261 -0.00509 + 5 Stretch 4 6 1.07261 -0.00509 + 6 Bend 1 3 2 111.38018 -0.02181 + 7 Bend 1 3 4 124.30991 0.01090 + 8 Bend 2 3 4 124.30991 0.01090 + 9 Bend 3 4 5 120.14254 -0.00132 + 10 Bend 3 4 6 120.14254 -0.00132 + 11 Bend 5 4 6 119.71492 0.00264 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10106750 -1.34037067 1.720 + 2 0.00000000 2.10106750 -1.34037067 1.720 + 3 0.00000000 0.00000000 -0.09797450 2.000 + 4 0.00000000 0.00000000 2.51970735 2.000 + 5 0.00000000 -1.75173128 3.56738798 1.300 + 6 0.00000000 1.75173128 3.56738798 1.300 + number of -cosmo- surface points = 2276 + molecular surface = 87.251 angstrom**2 + molecular volume = 67.795 angstrom**3 + G(cav/disp) = 1.296 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 23.1s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 b2 10 a1 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b2 + + + Starting SCF solution at 23.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.579839554738 + -elcefc- energy = -13.426726289594 + -efcefc- energy = 0.424915152945 + -lambda- energy = 0.002715690997 + -solnrg- energy = -0.421971581912 + -allefc- energy = -0.846886734856 -0.849830305889 + -ecos - energy = 13.004754707683 + Alternative 2 + -atmefc- energy = 12.579839554738 + -elcefc- energy = -13.426726289594 + -solnrg- energy = -0.423443367428 + -allefc- energy = -0.846886734856 + -ecos - energy = 13.003282922166 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.831D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7468271624 3.41D-01 8.94D-02 23.8 + Alternative 1 + -atmefc- energy = 12.542855485610 + -elcefc- energy = -13.382642782559 + -efcefc- energy = 0.421323496395 + -lambda- energy = 0.002832661282 + -solnrg- energy = -0.418463800554 + -allefc- energy = -0.839787296949 -0.842646992789 + -ecos - energy = 12.964178982005 + Alternative 2 + -atmefc- energy = 12.542855485610 + -elcefc- energy = -13.382642782559 + -solnrg- energy = -0.419893648475 + -allefc- energy = -0.839787296949 + -ecos - energy = 12.962749134085 + 2 -226.7580217353 3.17D-02 1.67D-02 24.4 + Alternative 1 + -atmefc- energy = 12.533841845273 + -elcefc- energy = -13.372079549102 + -efcefc- energy = 0.420540347134 + -lambda- energy = 0.002859394883 + -solnrg- energy = -0.417697356696 + -allefc- energy = -0.838237703830 -0.841080694268 + -ecos - energy = 12.954382192406 + Alternative 2 + -atmefc- energy = 12.533841845273 + -elcefc- energy = -13.372079549102 + -solnrg- energy = -0.419118851915 + -allefc- energy = -0.838237703830 + -ecos - energy = 12.952960697188 + 3 -226.7582214959 3.79D-03 2.28D-03 24.9 + Alternative 1 + -atmefc- energy = 12.532001727045 + -elcefc- energy = -13.369903688413 + -efcefc- energy = 0.420370734046 + -lambda- energy = 0.002863781997 + -solnrg- energy = -0.417531227322 + -allefc- energy = -0.837901961369 -0.840741468092 + -ecos - energy = 12.952372461091 + Alternative 2 + -atmefc- energy = 12.532001727045 + -elcefc- energy = -13.369903688413 + -solnrg- energy = -0.418950980684 + -allefc- energy = -0.837901961369 + -ecos - energy = 12.950952707729 + 4 -226.7582228881 8.79D-04 4.76D-04 25.5 + Alternative 1 + -atmefc- energy = 12.531601795267 + -elcefc- energy = -13.369429177003 + -efcefc- energy = 0.420333056521 + -lambda- energy = 0.002864821546 + -solnrg- energy = -0.417494325215 + -allefc- energy = -0.837827381735 -0.840666113042 + -ecos - energy = 12.951934851788 + Alternative 2 + -atmefc- energy = 12.531601795267 + -elcefc- energy = -13.369429177003 + -solnrg- energy = -0.418913690868 + -allefc- energy = -0.837827381735 + -ecos - energy = 12.950515486135 + 5 -226.7582226541 1.98D-04 1.06D-04 26.1 + Alternative 1 + -atmefc- energy = 12.531514180894 + -elcefc- energy = -13.369325100212 + -efcefc- energy = 0.420324739463 + -lambda- energy = 0.002865049672 + -solnrg- energy = -0.417486179855 + -allefc- energy = -0.837810919317 -0.840649478925 + -ecos - energy = 12.951838920357 + Alternative 2 + -atmefc- energy = 12.531514180894 + -elcefc- energy = -13.369325100212 + -solnrg- energy = -0.418905459659 + -allefc- energy = -0.837810919317 + -ecos - energy = 12.950419640553 + 6 -226.7582225759 4.49D-05 2.64D-05 26.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7582225759 + (electrostatic) solvation energy = 226.7582225759 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758222575931 + One-electron energy = -549.028465178010 + Two-electron energy = 204.228770416767 + Nuclear repulsion energy = 105.091052544759 + COSMO energy = 12.950419640553 + + Time for solution = 3.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4027 + 2 -20.4026 + 3 -11.2407 + 4 -11.0905 + 5 -1.2714 + 6 -1.1596 + 7 -0.8721 + 8 -0.6258 + 9 -0.5349 + 10 -0.5346 + 11 -0.4851 + 12 -0.4550 + 13 -0.3429 + 14 -0.3334 + 15 -0.3184 + 16 -0.2160 + 17 0.3352 + 18 0.3557 + 19 0.3780 + 20 0.5413 + 21 0.5485 + 22 0.6077 + 23 0.8499 + 24 0.9196 + 25 0.9377 + 26 0.9394 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.271353D+00 Symmetry=a1 + MO Center= 5.0D-19, -1.2D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297641 1 O s 20 0.297641 2 O s + 2 0.283904 1 O s 16 0.283904 2 O s + 30 0.238442 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.159579D+00 Symmetry=b2 + MO Center= 1.1D-32, -2.4D-17, -5.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.368056 1 O s 20 -0.368056 2 O s + 2 0.326631 1 O s 16 -0.326631 2 O s + 32 -0.221789 3 C py 1 -0.153554 1 O s + 15 0.153554 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.720515D-01 Symmetry=a1 + MO Center= -4.9D-18, 1.6D-16, 9.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323002 4 C s 48 0.314734 4 C s + 33 0.223207 3 C pz 43 -0.179714 4 C s + 30 0.163793 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258028D-01 Symmetry=a1 + MO Center= -7.6D-34, -4.5D-17, 3.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.270123 3 C s 47 -0.230739 4 C pz + 6 -0.205392 1 O s 20 -0.205392 2 O s + 4 0.193912 1 O py 18 -0.193912 2 O py + 48 -0.165559 4 C s 34 0.157699 3 C s + + Vector 9 Occ=2.000000D+00 E=-5.349458D-01 Symmetry=a1 + MO Center= -2.1D-19, 1.5D-16, 1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.331832 3 C pz 4 -0.270293 1 O py + 18 0.270293 2 O py 47 -0.258696 4 C pz + 8 -0.200887 1 O py 22 0.200887 2 O py + 51 -0.155756 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.346142D-01 Symmetry=b2 + MO Center= -2.5D-22, -1.4D-16, 1.8D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.273820 3 C py 46 0.254259 4 C py + 5 -0.218908 1 O pz 19 0.218908 2 O pz + 9 -0.168906 1 O pz 23 0.168906 2 O pz + 50 0.160831 4 C py 4 -0.158383 1 O py + 18 -0.158383 2 O py + + Vector 11 Occ=2.000000D+00 E=-4.851467D-01 Symmetry=b1 + MO Center= -5.5D-17, -1.9D-16, -3.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.321596 1 O px 17 0.321596 2 O px + 31 0.289601 3 C px 7 0.244314 1 O px + 21 0.244314 2 O px 35 0.175609 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.549748D-01 Symmetry=b2 + MO Center= 5.1D-22, -1.8D-16, 7.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.301192 4 C py 58 -0.239639 5 H s + 60 0.239639 6 H s 32 -0.230898 3 C py + 4 0.210172 1 O py 18 0.210172 2 O py + 57 -0.195032 5 H s 59 0.195032 6 H s + 8 0.167237 1 O py 22 0.167237 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.428649D-01 Symmetry=a1 + MO Center= 3.1D-18, -6.9D-17, -4.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.386695 1 O pz 19 0.386695 2 O pz + 9 0.340410 1 O pz 23 0.340410 2 O pz + 48 -0.274421 4 C s 47 0.223973 4 C pz + 33 -0.194418 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.333515D-01 Symmetry=a2 + MO Center= 2.4D-21, 3.9D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428352 1 O px 17 -0.428352 2 O px + 7 0.392490 1 O px 21 -0.392490 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.183564D-01 Symmetry=b2 + MO Center= 2.1D-21, -2.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318564 1 O py 18 0.318564 2 O py + 5 -0.313051 1 O pz 19 0.313051 2 O pz + 8 0.289808 1 O py 22 0.289808 2 O py + 9 -0.257861 1 O pz 23 0.257861 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.159767D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.8D-16, 9.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.547754 4 C px 45 0.439796 4 C px + 3 -0.196194 1 O px 17 -0.196194 2 O px + 7 -0.195143 1 O px 21 -0.195143 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.352059D-01 Symmetry=a1 + MO Center= 5.1D-17, -2.4D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.950155 4 C s 58 -1.562903 5 H s + 60 -1.562903 6 H s 51 0.963122 4 C pz + 37 0.251344 3 C pz 47 0.193632 4 C pz + 6 0.166820 1 O s 20 0.166820 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.557357D-01 Symmetry=b1 + MO Center= -2.8D-17, -2.9D-16, 1.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.920059 3 C px 49 -0.614397 4 C px + 31 0.496197 3 C px 7 -0.402738 1 O px + 21 -0.402738 2 O px 3 -0.230235 1 O px + 17 -0.230235 2 O px 45 -0.167024 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.780019D-01 Symmetry=b2 + MO Center= -1.2D-23, 5.4D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.921091 4 C py 58 1.918245 5 H s + 60 -1.918245 6 H s 36 -0.562383 3 C py + 46 0.327160 4 C py 6 -0.218580 1 O s + 20 0.218580 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.413338D-01 Symmetry=a1 + MO Center= -7.6D-18, 1.1D-16, 1.1D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.618715 3 C s 51 2.470654 4 C pz + 48 -2.237282 4 C s 37 1.021199 3 C pz + 6 -0.822495 1 O s 20 -0.822495 2 O s + 8 -0.475196 1 O py 22 0.475196 2 O py + 9 -0.356547 1 O pz 23 -0.356547 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.485275D-01 Symmetry=a1 + MO Center= 1.4D-17, -8.0D-16, -1.0D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.044957 3 C pz 48 -2.571508 4 C s + 51 1.752027 4 C pz 6 1.388735 1 O s + 20 1.388735 2 O s 8 0.863198 1 O py + 22 -0.863198 2 O py 34 -0.308847 3 C s + 33 0.275975 3 C pz 30 0.244562 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076703D-01 Symmetry=b2 + MO Center= 5.7D-21, -6.6D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.294171 3 C py 6 1.859246 1 O s + 20 -1.859246 2 O s 50 -1.399551 4 C py + 58 -0.832775 5 H s 60 0.832775 6 H s + 9 0.718043 1 O pz 23 -0.718043 2 O pz + 8 0.544361 1 O py 22 0.544361 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.498551D-01 Symmetry=b1 + MO Center= -1.0D-17, 1.2D-16, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.883479 3 C px 45 -0.743875 4 C px + 31 -0.733247 3 C px 49 0.491385 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.195635D-01 Symmetry=a1 + MO Center= 4.0D-17, -2.0D-14, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.708276 3 C pz 48 -1.464935 4 C s + 30 0.752680 3 C s 33 -0.615696 3 C pz + 6 0.493634 1 O s 20 0.493634 2 O s + 47 0.358953 4 C pz 34 -0.276669 3 C s + 5 -0.221005 1 O pz 19 -0.221005 2 O pz + + Vector 25 Occ=0.000000D+00 E= 9.377297D-01 Symmetry=a1 + MO Center= -9.3D-16, 2.2D-15, 9.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.528416 3 C pz 34 0.966254 3 C s + 44 -0.781853 4 C s 51 0.747247 4 C pz + 30 -0.678977 3 C s 33 -0.529790 3 C pz + 57 -0.469192 5 H s 59 -0.469192 6 H s + 48 0.370421 4 C s 6 0.247434 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.394462D-01 Symmetry=b1 + MO Center= -6.4D-18, 1.5D-16, 7.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.247772 3 C px 49 -1.170028 4 C px + 45 0.827954 4 C px 31 -0.742314 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11424468 + + moments of inertia (a.u.) + ------------------ + 306.073311632326 0.000000000000 0.000000000000 + 0.000000000000 158.669594631393 0.000000000000 + 0.000000000000 0.000000000000 147.403717000933 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.696002 0.000000 0.219242 + + 2 2 0 0 -20.958472 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.537299 0.000000 76.768879 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.040218 0.000000 92.349155 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.6D-02 hess= 1.2D-02 energy= -226.758223 mode=downhill + new step= 1.13 predicted energy= -226.758423 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11022024 -0.70460414 + 2 o 8.0000 0.00000000 1.11022024 -0.70460414 + 3 c 6.0000 0.00000000 0.00000000 -0.06077376 + 4 c 6.0000 0.00000000 0.00000000 1.33183786 + 5 h 1.0000 0.00000000 -0.92688011 1.88832195 + 6 h 1.0000 0.00000000 0.92688011 1.88832195 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 105.3443120004 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2444592156 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09801205 -1.33150875 1.720 + 2 0.00000000 2.09801205 -1.33150875 1.720 + 3 0.00000000 0.00000000 -0.11484575 2.000 + 4 0.00000000 0.00000000 2.51680861 2.000 + 5 0.00000000 -1.75154943 3.56841106 1.300 + 6 0.00000000 1.75154943 3.56841106 1.300 + number of -cosmo- surface points = 2293 + molecular surface = 88.091 angstrom**2 + molecular volume = 68.297 angstrom**3 + G(cav/disp) = 1.300 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 26.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 26.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.538159649803 + -elcefc- energy = -13.375749321881 + -efcefc- energy = 0.420231988690 + -lambda- energy = 0.002853752842 + -solnrg- energy = -0.417357683388 + -allefc- energy = -0.837589672079 -0.840463977380 + -ecos - energy = 12.958391638493 + Alternative 2 + -atmefc- energy = 12.538159649803 + -elcefc- energy = -13.375749321881 + -solnrg- energy = -0.418794836039 + -allefc- energy = -0.837589672079 + -ecos - energy = 12.956954485842 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.513D+04 #integrals = 4.833D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7583462899 4.64D-02 1.16D-02 27.4 + Alternative 1 + -atmefc- energy = 12.532953749438 + -elcefc- energy = -13.369682582122 + -efcefc- energy = 0.419796569001 + -lambda- energy = 0.002870696132 + -solnrg- energy = -0.416932263683 + -allefc- energy = -0.836728832683 -0.839593138001 + -ecos - energy = 12.952750318439 + Alternative 2 + -atmefc- energy = 12.532953749438 + -elcefc- energy = -13.369682582122 + -solnrg- energy = -0.418364416342 + -allefc- energy = -0.836728832683 + -ecos - energy = 12.951318165780 + 2 -226.7585456401 2.41D-03 1.66D-03 28.0 + Alternative 1 + -atmefc- energy = 12.531902525021 + -elcefc- energy = -13.368437698360 + -efcefc- energy = 0.419698649448 + -lambda- energy = 0.002873349829 + -solnrg- energy = -0.416836523890 + -allefc- energy = -0.836535173338 -0.839397298897 + -ecos - energy = 12.951601174470 + Alternative 2 + -atmefc- energy = 12.531902525021 + -elcefc- energy = -13.368437698360 + -solnrg- energy = -0.418267586669 + -allefc- energy = -0.836535173338 + -ecos - energy = 12.950170111691 + 3 -226.7585460024 5.37D-04 2.94D-04 28.6 + Alternative 1 + -atmefc- energy = 12.531662698909 + -elcefc- energy = -13.368154416891 + -efcefc- energy = 0.419676687798 + -lambda- energy = 0.002873983736 + -solnrg- energy = -0.416815030184 + -allefc- energy = -0.836491717982 -0.839353375597 + -ecos - energy = 12.951339386707 + Alternative 2 + -atmefc- energy = 12.531662698909 + -elcefc- energy = -13.368154416891 + -solnrg- energy = -0.418245858991 + -allefc- energy = -0.836491717982 + -ecos - energy = 12.949908557900 + 4 -226.7585458265 1.21D-04 6.61D-05 29.2 + Alternative 1 + -atmefc- energy = 12.531609546022 + -elcefc- energy = -13.368091615592 + -efcefc- energy = 0.419671811710 + -lambda- energy = 0.002874122922 + -solnrg- energy = -0.416810257861 + -allefc- energy = -0.836482069570 -0.839343623419 + -ecos - energy = 12.951281357731 + Alternative 2 + -atmefc- energy = 12.531609546022 + -elcefc- energy = -13.368091615592 + -solnrg- energy = -0.418241034785 + -allefc- energy = -0.836482069570 + -ecos - energy = 12.949850580807 + 5 -226.7585457775 2.74D-05 1.61D-05 29.8 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7585457775 + (electrostatic) solvation energy = 226.7585457775 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758545777538 + One-electron energy = -549.504120664682 + Two-electron energy = 204.451412305897 + Nuclear repulsion energy = 105.344312000440 + COSMO energy = 12.949850580807 + + Time for solution = 3.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4037 + 2 -20.4036 + 3 -11.2406 + 4 -11.0889 + 5 -1.2769 + 6 -1.1651 + 7 -0.8681 + 8 -0.6259 + 9 -0.5365 + 10 -0.5353 + 11 -0.4883 + 12 -0.4565 + 13 -0.3418 + 14 -0.3351 + 15 -0.3207 + 16 -0.2138 + 17 0.3356 + 18 0.3579 + 19 0.3795 + 20 0.5417 + 21 0.5472 + 22 0.6103 + 23 0.8506 + 24 0.9240 + 25 0.9375 + 26 0.9381 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276861D+00 Symmetry=a1 + MO Center= 3.2D-20, -1.1D-16, -5.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.295922 1 O s 20 0.295922 2 O s + 2 0.283844 1 O s 16 0.283844 2 O s + 30 0.240083 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165092D+00 Symmetry=b2 + MO Center= 4.4D-23, 3.1D-17, -5.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.365866 1 O s 20 -0.365866 2 O s + 2 0.326084 1 O s 16 -0.326084 2 O s + 32 -0.226094 3 C py 1 -0.153376 1 O s + 15 0.153376 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.681008D-01 Symmetry=a1 + MO Center= -6.5D-19, 1.5D-17, 9.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.322707 4 C s 48 0.315350 4 C s + 33 0.222160 3 C pz 43 -0.179563 4 C s + 30 0.161447 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.258815D-01 Symmetry=a1 + MO Center= -1.7D-19, 2.6D-17, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.269784 3 C s 47 -0.223573 4 C pz + 6 -0.209023 1 O s 20 -0.209023 2 O s + 4 0.200665 1 O py 18 -0.200665 2 O py + 48 -0.163259 4 C s 34 0.154323 3 C s + 8 0.153021 1 O py 22 -0.153021 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.365496D-01 Symmetry=a1 + MO Center= -5.0D-19, -2.4D-17, 1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329974 3 C pz 4 -0.266257 1 O py + 18 0.266257 2 O py 47 -0.259317 4 C pz + 8 -0.196723 1 O py 22 0.196723 2 O py + 51 -0.154033 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.352914D-01 Symmetry=b2 + MO Center= 3.0D-22, -8.6D-17, 9.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.281996 3 C py 46 0.240399 4 C py + 5 -0.224646 1 O pz 19 0.224646 2 O pz + 9 -0.173231 1 O pz 23 0.173231 2 O pz + 4 -0.168890 1 O py 18 -0.168890 2 O py + 50 0.155710 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.882758D-01 Symmetry=b1 + MO Center= -5.6D-17, -3.2D-16, -3.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.322766 1 O px 17 0.322766 2 O px + 31 0.290571 3 C px 7 0.244349 1 O px + 21 0.244349 2 O px 35 0.174016 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.564543D-01 Symmetry=b2 + MO Center= 5.1D-33, 7.4D-17, 7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.309900 4 C py 58 -0.244657 5 H s + 60 0.244657 6 H s 32 -0.220301 3 C py + 4 0.207557 1 O py 18 0.207557 2 O py + 57 -0.199717 5 H s 59 0.199717 6 H s + 8 0.164661 1 O py 22 0.164661 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.417523D-01 Symmetry=a1 + MO Center= 2.9D-18, 2.4D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385818 1 O pz 19 0.385818 2 O pz + 9 0.339344 1 O pz 23 0.339344 2 O pz + 48 -0.277412 4 C s 47 0.229348 4 C pz + 33 -0.197209 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.351121D-01 Symmetry=a2 + MO Center= 2.9D-21, 4.8D-16, -6.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428502 1 O px 17 -0.428502 2 O px + 7 0.392045 1 O px 21 -0.392045 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.207012D-01 Symmetry=b2 + MO Center= 1.8D-23, -1.8D-16, -5.8D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.316663 1 O pz 19 0.316663 2 O pz + 4 0.314160 1 O py 18 0.314160 2 O py + 8 0.285060 1 O py 22 0.285060 2 O py + 9 -0.261273 1 O pz 23 0.261273 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.137931D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.5D-16, 9.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.552895 4 C px 45 0.441334 4 C px + 3 -0.192620 1 O px 7 -0.191771 1 O px + 17 -0.192620 2 O px 21 -0.191771 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.356130D-01 Symmetry=a1 + MO Center= 5.1D-17, -2.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.952338 4 C s 58 -1.561913 5 H s + 60 -1.561913 6 H s 51 0.962875 4 C pz + 37 0.253059 3 C pz 47 0.193449 4 C pz + 6 0.172236 1 O s 20 0.172236 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.578801D-01 Symmetry=b1 + MO Center= -2.9D-18, -2.4D-16, 1.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923830 3 C px 49 -0.605992 4 C px + 31 0.496715 3 C px 7 -0.408928 1 O px + 21 -0.408928 2 O px 3 -0.232810 1 O px + 17 -0.232810 2 O px 45 -0.164050 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.794816D-01 Symmetry=b2 + MO Center= -6.4D-23, -7.6D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.922701 4 C py 58 1.918396 5 H s + 60 -1.918396 6 H s 36 -0.575386 3 C py + 46 0.328319 4 C py 6 -0.228837 1 O s + 20 0.228837 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.417072D-01 Symmetry=a1 + MO Center= 1.8D-20, 3.7D-16, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.624258 3 C s 51 2.421437 4 C pz + 48 -2.148852 4 C s 37 0.949379 3 C pz + 6 -0.869709 1 O s 20 -0.869709 2 O s + 8 -0.499501 1 O py 22 0.499501 2 O py + 9 -0.352530 1 O pz 23 -0.352530 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.471630D-01 Symmetry=a1 + MO Center= 1.3D-17, -6.8D-16, -8.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.040962 3 C pz 48 -2.567155 4 C s + 51 1.771714 4 C pz 6 1.374834 1 O s + 20 1.374834 2 O s 8 0.851560 1 O py + 22 -0.851560 2 O py 33 0.276878 3 C pz + 34 -0.274963 3 C s 30 0.240252 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.103103D-01 Symmetry=b2 + MO Center= 6.4D-22, -1.6D-15, 2.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.355860 3 C py 6 1.911086 1 O s + 20 -1.911086 2 O s 50 -1.384643 4 C py + 58 -0.816410 5 H s 60 0.816410 6 H s + 9 0.719397 1 O pz 23 -0.719397 2 O pz + 8 0.553570 1 O py 22 0.553570 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.505890D-01 Symmetry=b1 + MO Center= -2.9D-19, -1.2D-17, 5.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.911929 3 C px 31 -0.750211 3 C px + 45 -0.725773 4 C px 49 0.464845 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.240423D-01 Symmetry=a1 + MO Center= 4.2D-17, -2.2D-14, -3.1D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.752593 3 C pz 48 -1.447278 4 C s + 30 0.703496 3 C s 33 -0.640442 3 C pz + 6 0.474424 1 O s 20 0.474424 2 O s + 47 0.363195 4 C pz 5 -0.225347 1 O pz + 19 -0.225347 2 O pz 57 0.202022 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.374907D-01 Symmetry=a1 + MO Center= -9.8D-16, 2.3D-15, 1.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.398290 3 C pz 34 0.970746 3 C s + 51 0.784247 4 C pz 44 -0.754132 4 C s + 30 -0.688624 3 C s 33 -0.530278 3 C pz + 57 -0.486280 5 H s 59 -0.486280 6 H s + 48 0.455939 4 C s 6 0.203045 1 O s + + Vector 26 Occ=0.000000D+00 E= 9.380576D-01 Symmetry=b1 + MO Center= 4.3D-18, -8.0D-18, 8.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.224531 3 C px 49 -1.177687 4 C px + 45 0.844954 4 C px 31 -0.722213 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.11341177 + + moments of inertia (a.u.) + ------------------ + 304.797747128081 0.000000000000 0.000000000000 + 0.000000000000 157.805746575514 0.000000000000 + 0.000000000000 0.000000000000 146.992000552566 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.611927 0.000000 0.244459 + + 2 2 0 0 -20.973990 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.476173 0.000000 76.562324 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.111682 0.000000 91.918855 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098012 -1.331509 0.000000 0.004069 0.004325 + 2 o 0.000000 2.098012 -1.331509 0.000000 -0.004069 0.004325 + 3 c 0.000000 0.000000 -0.114846 0.000000 0.000000 0.007664 + 4 c 0.000000 0.000000 2.516809 0.000000 0.000000 -0.013681 + 5 h 0.000000 -1.751549 3.568411 0.000000 -0.000018 -0.001317 + 6 h 0.000000 1.751549 3.568411 0.000000 0.000018 -0.001317 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.18 | + ---------------------------------------- + | WALL | 0.12 | 0.18 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75854578 -1.5D-02 0.01631 0.00473 0.04419 0.14583 30.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28340 -0.00569 + 2 Stretch 2 3 1.28340 -0.00569 + 3 Stretch 3 4 1.39261 -0.01631 + 4 Stretch 4 5 1.08110 -0.00066 + 5 Stretch 4 6 1.08110 -0.00066 + 6 Bend 1 3 2 119.78005 0.00145 + 7 Bend 1 3 4 120.10997 -0.00073 + 8 Bend 2 3 4 120.10997 -0.00073 + 9 Bend 3 4 5 120.97994 -0.00041 + 10 Bend 3 4 6 120.97994 -0.00041 + 11 Bend 5 4 6 118.04013 0.00082 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10161547 -1.35978696 1.720 + 2 0.00000000 2.10161547 -1.35978696 1.720 + 3 0.00000000 0.00000000 -0.13043991 2.000 + 4 0.00000000 0.00000000 2.53485773 2.000 + 5 0.00000000 -1.74884166 3.59546179 1.300 + 6 0.00000000 1.74884166 3.59546179 1.300 + number of -cosmo- surface points = 2299 + molecular surface = 88.262 angstrom**2 + molecular volume = 68.534 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 30.1s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 30.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.510819557428 + -elcefc- energy = -13.346001167224 + -efcefc- energy = 0.419047193640 + -lambda- energy = 0.002884128164 + -solnrg- energy = -0.416134416156 + -allefc- energy = -0.835181609796 -0.838094387280 + -ecos - energy = 12.929866751068 + Alternative 2 + -atmefc- energy = 12.510819557428 + -elcefc- energy = -13.346001167224 + -solnrg- energy = -0.417590804898 + -allefc- energy = -0.835181609796 + -ecos - energy = 12.928410362326 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.824D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7586756755 3.79D-02 9.87D-03 30.9 + Alternative 1 + -atmefc- energy = 12.512001065161 + -elcefc- energy = -13.347232660880 + -efcefc- energy = 0.419071626209 + -lambda- energy = 0.002883631383 + -solnrg- energy = -0.416159969511 + -allefc- energy = -0.835231595720 -0.838143252418 + -ecos - energy = 12.931072691369 + Alternative 2 + -atmefc- energy = 12.512001065161 + -elcefc- energy = -13.347232660880 + -solnrg- energy = -0.417615797860 + -allefc- energy = -0.835231595720 + -ecos - energy = 12.929616863020 + 2 -226.7587974544 1.13D-03 5.14D-04 31.5 + Alternative 1 + -atmefc- energy = 12.511876928475 + -elcefc- energy = -13.347076458860 + -efcefc- energy = 0.419055350582 + -lambda- energy = 0.002883765919 + -solnrg- energy = -0.416144179803 + -allefc- energy = -0.835199530385 -0.838110701163 + -ecos - energy = 12.930932279057 + Alternative 2 + -atmefc- energy = 12.511876928475 + -elcefc- energy = -13.347076458860 + -solnrg- energy = -0.417599765192 + -allefc- energy = -0.835199530385 + -ecos - energy = 12.929476693668 + 3 -226.7587974141 1.43D-04 7.74D-05 32.0 + Alternative 1 + -atmefc- energy = 12.511832585604 + -elcefc- energy = -13.347022956565 + -efcefc- energy = 0.419050716269 + -lambda- energy = 0.002883858923 + -solnrg- energy = -0.416139654693 + -allefc- energy = -0.835190370961 -0.838101432538 + -ecos - energy = 12.930883301873 + Alternative 2 + -atmefc- energy = 12.511832585604 + -elcefc- energy = -13.347022956565 + -solnrg- energy = -0.417595185481 + -allefc- energy = -0.835190370961 + -ecos - energy = 12.929427771084 + 4 -226.7587973633 3.09D-05 1.84D-05 32.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7587973633 + (electrostatic) solvation energy = 226.7587973633 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758797363253 + One-electron energy = -548.148985363238 + Two-electron energy = 203.767264224986 + Nuclear repulsion energy = 104.693496003915 + COSMO energy = 12.929427771084 + + Time for solution = 2.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2458 + 4 -11.0924 + 5 -1.2750 + 6 -1.1640 + 7 -0.8645 + 8 -0.6271 + 9 -0.5360 + 10 -0.5336 + 11 -0.4867 + 12 -0.4569 + 13 -0.3425 + 14 -0.3355 + 15 -0.3218 + 16 -0.2139 + 17 0.3344 + 18 0.3524 + 19 0.3793 + 20 0.5373 + 21 0.5486 + 22 0.6066 + 23 0.8517 + 24 0.9209 + 25 0.9351 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274997D+00 Symmetry=a1 + MO Center= 5.9D-20, -9.1D-18, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297516 1 O s 20 0.297516 2 O s + 2 0.284643 1 O s 16 0.284643 2 O s + 30 0.238676 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163989D+00 Symmetry=b2 + MO Center= 1.1D-32, 2.6D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367178 1 O s 20 -0.367178 2 O s + 2 0.326633 1 O s 16 -0.326633 2 O s + 32 -0.223782 3 C py 1 -0.153509 1 O s + 15 0.153509 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.645364D-01 Symmetry=a1 + MO Center= -1.4D-18, 2.2D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323108 4 C s 48 0.317602 4 C s + 33 0.216451 3 C pz 43 -0.179395 4 C s + 30 0.161071 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271351D-01 Symmetry=a1 + MO Center= 7.1D-20, -1.4D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272258 3 C s 47 -0.220737 4 C pz + 6 -0.210641 1 O s 20 -0.210641 2 O s + 4 0.200329 1 O py 18 -0.200329 2 O py + 48 -0.161554 4 C s 34 0.158354 3 C s + 8 0.152413 1 O py 22 -0.152413 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.359520D-01 Symmetry=a1 + MO Center= -6.0D-19, -1.5D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330421 3 C pz 4 -0.266234 1 O py + 18 0.266234 2 O py 47 -0.257926 4 C pz + 8 -0.196961 1 O py 22 0.196961 2 O py + 51 -0.152589 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.336000D-01 Symmetry=b2 + MO Center= -3.1D-22, -6.6D-17, 7.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284263 3 C py 46 0.237945 4 C py + 5 -0.225907 1 O pz 19 0.225907 2 O pz + 9 -0.174216 1 O pz 23 0.174216 2 O pz + 4 -0.169682 1 O py 18 -0.169682 2 O py + 50 0.154097 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.866901D-01 Symmetry=b1 + MO Center= -5.8D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324118 1 O px 17 0.324118 2 O px + 31 0.289098 3 C px 7 0.245918 1 O px + 21 0.245918 2 O px 35 0.175342 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.568749D-01 Symmetry=b2 + MO Center= 3.4D-23, -4.3D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312310 4 C py 58 -0.244445 5 H s + 60 0.244445 6 H s 32 -0.218392 3 C py + 4 0.203394 1 O py 18 0.203394 2 O py + 57 -0.200644 5 H s 59 0.200644 6 H s + 8 0.161231 1 O py 22 0.161231 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.424526D-01 Symmetry=a1 + MO Center= 3.2D-18, -5.7D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384584 1 O pz 19 0.384584 2 O pz + 9 0.338934 1 O pz 23 0.338934 2 O pz + 48 -0.270869 4 C s 47 0.230336 4 C pz + 33 -0.197203 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.354731D-01 Symmetry=a2 + MO Center= 2.7D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428565 1 O px 17 -0.428565 2 O px + 7 0.392017 1 O px 21 -0.392017 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218168D-01 Symmetry=b2 + MO Center= 2.0D-23, 6.5D-17, -6.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.317016 1 O py 18 0.317016 2 O py + 5 -0.314608 1 O pz 19 0.314608 2 O pz + 8 0.287090 1 O py 22 0.287090 2 O py + 9 -0.259111 1 O pz 23 0.259111 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138964D-01 Symmetry=b1 + MO Center= 1.0D-15, -2.0D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554607 4 C px 45 0.441852 4 C px + 3 -0.189283 1 O px 7 -0.188824 1 O px + 17 -0.189283 2 O px 21 -0.188824 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.343839D-01 Symmetry=a1 + MO Center= 5.2D-17, -1.1D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966426 4 C s 58 -1.560131 5 H s + 60 -1.560131 6 H s 51 0.954491 4 C pz + 37 0.240379 3 C pz 47 0.190112 4 C pz + 6 0.166379 1 O s 20 0.166379 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.523841D-01 Symmetry=b1 + MO Center= -6.4D-18, -1.8D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.909359 3 C px 49 -0.588241 4 C px + 31 0.497022 3 C px 7 -0.405314 1 O px + 21 -0.405314 2 O px 3 -0.233493 1 O px + 17 -0.233493 2 O px 45 -0.167147 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.792863D-01 Symmetry=b2 + MO Center= -6.9D-23, -5.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.898723 5 H s 60 -1.898723 6 H s + 50 1.887995 4 C py 36 -0.534605 3 C py + 46 0.328245 4 C py 6 -0.210189 1 O s + 20 0.210189 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.373295D-01 Symmetry=a1 + MO Center= -2.5D-18, 7.5D-17, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.464260 3 C s 51 2.297648 4 C pz + 48 -1.929309 4 C s 6 -0.893520 1 O s + 20 -0.893520 2 O s 37 0.805385 3 C pz + 8 -0.518005 1 O py 22 0.518005 2 O py + 9 -0.350371 1 O pz 23 -0.350371 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.485585D-01 Symmetry=a1 + MO Center= 1.4D-17, 3.6D-16, -3.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.044762 3 C pz 48 -2.536116 4 C s + 51 1.829119 4 C pz 6 1.342601 1 O s + 20 1.342601 2 O s 8 0.837252 1 O py + 22 -0.837252 2 O py 33 0.285884 3 C pz + 30 0.244128 3 C s 34 -0.200080 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.065794D-01 Symmetry=b2 + MO Center= -1.3D-22, 2.3D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.256882 3 C py 6 1.852280 1 O s + 20 -1.852280 2 O s 50 -1.334245 4 C py + 58 -0.817423 5 H s 60 0.817423 6 H s + 9 0.710481 1 O pz 23 -0.710481 2 O pz + 8 0.542213 1 O py 22 0.542213 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516969D-01 Symmetry=b1 + MO Center= -5.6D-19, 7.3D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910677 3 C px 31 -0.758969 3 C px + 45 -0.723228 4 C px 49 0.463067 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.208791D-01 Symmetry=a1 + MO Center= -6.7D-17, -1.8D-14, 7.5D-03, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.379611 4 C s 37 1.343084 3 C pz + 30 0.854262 3 C s 34 -0.570392 3 C s + 33 -0.503499 3 C pz 6 0.447575 1 O s + 20 0.447575 2 O s 51 -0.406474 4 C pz + 47 0.392351 4 C pz 57 0.299399 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.351452D-01 Symmetry=a1 + MO Center= -8.4D-16, 3.0D-15, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.653644 3 C pz 34 0.853024 3 C s + 51 0.798167 4 C pz 33 -0.705747 3 C pz + 44 -0.667874 4 C s 30 -0.451314 3 C s + 57 -0.442830 5 H s 59 -0.442830 6 H s + 6 0.284368 1 O s 20 0.284368 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365840D-01 Symmetry=b1 + MO Center= 5.4D-18, -4.6D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.212352 3 C px 49 -1.173715 4 C px + 45 0.848451 4 C px 31 -0.716231 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12755924 + + moments of inertia (a.u.) + ------------------ + 309.030229859935 0.000000000000 0.000000000000 + 0.000000000000 161.573231262028 0.000000000000 + 0.000000000000 0.000000000000 147.456998597907 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.632840 0.000000 -0.139161 + + 2 2 0 0 -21.028967 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.497219 0.000000 76.785496 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.283345 0.000000 94.094130 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-7.1D-04 hess= 4.6D-04 energy= -226.758797 mode=downhill + new step= 0.77 predicted energy= -226.758821 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11169791 -0.71617504 + 2 o 8.0000 0.00000000 1.11169791 -0.71617504 + 3 c 6.0000 0.00000000 0.00000000 -0.06715606 + 4 c 6.0000 0.00000000 0.00000000 1.33922332 + 5 h 1.0000 0.00000000 -0.92577412 1.89939127 + 6 h 1.0000 0.00000000 0.92577412 1.89939127 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8400370655 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0521839777 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10080444 -1.35337459 1.720 + 2 0.00000000 2.10080444 -1.35337459 1.720 + 3 0.00000000 0.00000000 -0.12690655 2.000 + 4 0.00000000 0.00000000 2.53076512 2.000 + 5 0.00000000 -1.74945942 3.58932904 1.300 + 6 0.00000000 1.74945942 3.58932904 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.339 angstrom**2 + molecular volume = 68.560 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 32.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 32.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.515478738041 + -elcefc- energy = -13.350890359410 + -efcefc- energy = 0.419165368845 + -lambda- energy = 0.002880940819 + -solnrg- energy = -0.416246252524 + -allefc- energy = -0.835411621369 -0.838330737690 + -ecos - energy = 12.934644106886 + Alternative 2 + -atmefc- energy = 12.515478738041 + -elcefc- energy = -13.350890359410 + -solnrg- energy = -0.417705810684 + -allefc- energy = -0.835411621369 + -ecos - energy = 12.933184548726 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7587930278 8.52D-03 2.43D-03 33.4 + Alternative 1 + -atmefc- energy = 12.515191322347 + -elcefc- energy = -13.350589366423 + -efcefc- energy = 0.419158696146 + -lambda- energy = 0.002881175967 + -solnrg- energy = -0.416239347930 + -allefc- energy = -0.835398044076 -0.838317392291 + -ecos - energy = 12.934350018493 + Alternative 2 + -atmefc- energy = 12.515191322347 + -elcefc- energy = -13.350589366423 + -solnrg- energy = -0.417699022038 + -allefc- energy = -0.835398044076 + -ecos - energy = 12.932890344385 + 2 -226.7587993617 1.86D-04 6.34D-05 33.9 + Alternative 1 + -atmefc- energy = 12.515185188917 + -elcefc- energy = -13.350585942681 + -efcefc- energy = 0.419160080843 + -lambda- energy = 0.002881227128 + -solnrg- energy = -0.416240672921 + -allefc- energy = -0.835400753764 -0.838320161687 + -ecos - energy = 12.934345269760 + Alternative 2 + -atmefc- energy = 12.515185188917 + -elcefc- energy = -13.350585942681 + -solnrg- energy = -0.417700376882 + -allefc- energy = -0.835400753764 + -ecos - energy = 12.932885565799 + 3 -226.7587993959 2.43D-05 1.28D-05 34.5 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7587993959 + (electrostatic) solvation energy = 226.7587993959 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758799395930 + One-electron energy = -548.452758259379 + Two-electron energy = 203.921036232139 + Nuclear repulsion energy = 104.840037065512 + COSMO energy = 12.932885565799 + + Time for solution = 1.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4053 + 2 -20.4053 + 3 -11.2446 + 4 -11.0916 + 5 -1.2754 + 6 -1.1642 + 7 -0.8653 + 8 -0.6268 + 9 -0.5361 + 10 -0.5340 + 11 -0.4870 + 12 -0.4568 + 13 -0.3423 + 14 -0.3354 + 15 -0.3215 + 16 -0.2138 + 17 0.3347 + 18 0.3536 + 19 0.3794 + 20 0.5384 + 21 0.5482 + 22 0.6075 + 23 0.8515 + 24 0.9217 + 25 0.9357 + 26 0.9369 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.275392D+00 Symmetry=a1 + MO Center= -1.6D-20, -3.7D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297147 1 O s 20 0.297147 2 O s + 2 0.284468 1 O s 16 0.284468 2 O s + 30 0.238994 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.164212D+00 Symmetry=b2 + MO Center= 2.3D-24, -5.7D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366893 1 O s 20 -0.366893 2 O s + 2 0.326511 1 O s 16 -0.326511 2 O s + 32 -0.224303 3 C py 1 -0.153480 1 O s + 15 0.153480 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.653015D-01 Symmetry=a1 + MO Center= -1.2D-18, 1.5D-17, 9.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323027 4 C s 48 0.317069 4 C s + 33 0.217737 3 C pz 43 -0.179429 4 C s + 30 0.161178 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.268299D-01 Symmetry=a1 + MO Center= -1.7D-20, -1.0D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271699 3 C s 47 -0.221368 4 C pz + 6 -0.210283 1 O s 20 -0.210283 2 O s + 4 0.200413 1 O py 18 -0.200413 2 O py + 48 -0.161924 4 C s 34 0.157421 3 C s + 8 0.152556 1 O py 22 -0.152556 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.360674D-01 Symmetry=a1 + MO Center= 1.8D-20, -3.7D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330330 3 C pz 4 -0.266230 1 O py + 18 0.266230 2 O py 47 -0.258259 4 C pz + 8 -0.196899 1 O py 22 0.196899 2 O py + 51 -0.152922 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.339522D-01 Symmetry=b2 + MO Center= -2.4D-22, 1.6D-17, 7.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283776 3 C py 46 0.238474 4 C py + 5 -0.225632 1 O pz 19 0.225632 2 O pz + 9 -0.174008 1 O pz 23 0.174008 2 O pz + 4 -0.169529 1 O py 18 -0.169529 2 O py + 50 0.154437 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.870233D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.2D-16, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323816 1 O px 17 0.323816 2 O px + 31 0.289425 3 C px 7 0.245570 1 O px + 21 0.245570 2 O px 35 0.175057 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.567564D-01 Symmetry=b2 + MO Center= 2.6D-23, -1.2D-16, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311787 4 C py 58 -0.244537 5 H s + 60 0.244537 6 H s 32 -0.218797 3 C py + 4 0.204316 1 O py 18 0.204316 2 O py + 57 -0.200451 5 H s 59 0.200451 6 H s + 8 0.161990 1 O py 22 0.161990 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422709D-01 Symmetry=a1 + MO Center= 3.2D-18, 1.1D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384869 1 O pz 19 0.384869 2 O pz + 9 0.339023 1 O pz 23 0.339023 2 O pz + 48 -0.272331 4 C s 47 0.230112 4 C pz + 33 -0.197192 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.353693D-01 Symmetry=a2 + MO Center= 2.8D-21, 5.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428548 1 O px 17 -0.428548 2 O px + 7 0.392026 1 O px 21 -0.392026 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.215423D-01 Symmetry=b2 + MO Center= 4.4D-23, 3.2D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316377 1 O py 5 -0.315078 1 O pz + 18 0.316377 2 O py 19 0.315078 2 O pz + 8 0.286631 1 O py 22 0.286631 2 O py + 9 -0.259601 1 O pz 23 0.259601 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.138445D-01 Symmetry=b1 + MO Center= -4.5D-18, -1.7D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554248 4 C px 45 0.441739 4 C px + 3 -0.190018 1 O px 7 -0.189470 1 O px + 17 -0.190018 2 O px 21 -0.189470 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.346806D-01 Symmetry=a1 + MO Center= 2.6D-18, 4.0D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.963346 4 C s 58 -1.560562 5 H s + 60 -1.560562 6 H s 51 0.956393 4 C pz + 37 0.243243 3 C pz 47 0.190897 4 C pz + 6 0.167686 1 O s 20 0.167686 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536459D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912618 3 C px 49 -0.592200 4 C px + 31 0.496940 3 C px 7 -0.406143 1 O px + 21 -0.406143 2 O px 3 -0.233351 1 O px + 17 -0.233351 2 O px 45 -0.166450 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.793528D-01 Symmetry=b2 + MO Center= -6.8D-23, -2.0D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.895875 4 C py 58 1.903231 5 H s + 60 -1.903231 6 H s 36 -0.543984 3 C py + 46 0.328281 4 C py 6 -0.214509 1 O s + 20 0.214509 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.383805D-01 Symmetry=a1 + MO Center= -1.4D-18, 5.8D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.501521 3 C s 51 2.315591 4 C pz + 48 -1.963956 4 C s 6 -0.895906 1 O s + 20 -0.895906 2 O s 37 0.820677 3 C pz + 8 -0.518624 1 O py 22 0.518624 2 O py + 9 -0.350367 1 O pz 23 -0.350367 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.482459D-01 Symmetry=a1 + MO Center= -1.1D-17, -3.2D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.049359 3 C pz 48 -2.555200 4 C s + 51 1.829864 4 C pz 6 1.344931 1 O s + 20 1.344931 2 O s 8 0.837631 1 O py + 22 -0.837631 2 O py 33 0.284389 3 C pz + 30 0.243082 3 C s 44 0.194304 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.074849D-01 Symmetry=b2 + MO Center= 6.1D-22, -6.0D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.279025 3 C py 6 1.865455 1 O s + 20 -1.865455 2 O s 50 -1.345477 4 C py + 58 -0.817138 5 H s 60 0.817138 6 H s + 9 0.712539 1 O pz 23 -0.712539 2 O pz + 8 0.544794 1 O py 22 0.544794 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.514880D-01 Symmetry=b1 + MO Center= -1.6D-20, -2.5D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910997 3 C px 31 -0.757064 3 C px + 45 -0.723761 4 C px 49 0.463419 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.217178D-01 Symmetry=a1 + MO Center= 3.8D-17, -1.9D-14, -7.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.432317 3 C pz 48 -1.399563 4 C s + 30 0.827813 3 C s 33 -0.535647 3 C pz + 34 -0.487140 3 C s 6 0.453894 1 O s + 20 0.453894 2 O s 47 0.385373 4 C pz + 51 -0.352990 4 C pz 57 0.279981 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.356812D-01 Symmetry=a1 + MO Center= 6.2D-17, 2.7D-15, 8.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.612537 3 C pz 34 0.888515 3 C s + 51 0.798345 4 C pz 44 -0.691205 4 C s + 33 -0.670831 3 C pz 30 -0.506432 3 C s + 57 -0.453574 5 H s 59 -0.453574 6 H s + 6 0.268594 1 O s 20 0.268594 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.369202D-01 Symmetry=b1 + MO Center= 5.1D-18, -8.8D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.215046 3 C px 49 -1.174638 4 C px + 45 0.847707 4 C px 31 -0.717539 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12435165 + + moments of inertia (a.u.) + ------------------ + 308.067367385352 0.000000000000 0.000000000000 + 0.000000000000 160.715043211288 0.000000000000 + 0.000000000000 0.000000000000 147.352324174064 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.627882 0.000000 -0.052184 + + 2 2 0 0 -21.016724 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.492459 0.000000 76.735285 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.245841 0.000000 93.597795 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100804 -1.353375 0.000000 -0.000734 -0.000871 + 2 o 0.000000 2.100804 -1.353375 0.000000 0.000734 -0.000871 + 3 c 0.000000 0.000000 -0.126907 0.000000 0.000000 0.003374 + 4 c 0.000000 0.000000 2.530765 0.000000 0.000000 -0.001502 + 5 h 0.000000 -1.749459 3.589329 0.000000 -0.000178 -0.000065 + 6 h 0.000000 1.749459 3.589329 0.000000 0.000178 -0.000065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75879940 -2.5D-04 0.00163 0.00059 0.01105 0.02188 34.9 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28728 0.00107 + 2 Stretch 2 3 1.28728 0.00107 + 3 Stretch 3 4 1.40638 -0.00163 + 4 Stretch 4 5 1.08206 0.00012 + 5 Stretch 4 6 1.08206 0.00012 + 6 Bend 1 3 2 119.44649 -0.00033 + 7 Bend 1 3 4 120.27676 0.00016 + 8 Bend 2 3 4 120.27676 0.00016 + 9 Bend 3 4 5 121.17732 -0.00005 + 10 Bend 3 4 6 121.17732 -0.00005 + 11 Bend 5 4 6 117.64536 0.00011 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09954296 -1.35376492 1.720 + 2 0.00000000 2.09954296 -1.35376492 1.720 + 3 0.00000000 0.00000000 -0.13085649 2.000 + 4 0.00000000 0.00000000 2.53153876 2.000 + 5 0.00000000 -1.74848839 3.59130752 1.300 + 6 0.00000000 1.74848839 3.59130752 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.448 angstrom**2 + molecular volume = 68.635 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 34.9s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 34.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.517817928071 + -elcefc- energy = -13.353255319630 + -efcefc- energy = 0.419171182537 + -lambda- energy = 0.002871260687 + -solnrg- energy = -0.416266209022 + -allefc- energy = -0.835437391559 -0.838342365074 + -ecos - energy = 12.936989110608 + Alternative 2 + -atmefc- energy = 12.517817928071 + -elcefc- energy = -13.353255319630 + -solnrg- energy = -0.417718695780 + -allefc- energy = -0.835437391559 + -ecos - energy = 12.935536623851 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588676890 8.67D-03 2.27D-03 35.5 + Alternative 1 + -atmefc- energy = 12.516966538670 + -elcefc- energy = -13.352255409762 + -efcefc- energy = 0.419095964799 + -lambda- energy = 0.002873657630 + -solnrg- energy = -0.416192906293 + -allefc- energy = -0.835288871092 -0.838191929598 + -ecos - energy = 12.936062503469 + Alternative 2 + -atmefc- energy = 12.516966538670 + -elcefc- energy = -13.352255409762 + -solnrg- energy = -0.417644435546 + -allefc- energy = -0.835288871092 + -ecos - energy = 12.934610974216 + 2 -226.7588743107 4.37D-04 2.57D-04 36.1 + Alternative 1 + -atmefc- energy = 12.516778127028 + -elcefc- energy = -13.352032717543 + -efcefc- energy = 0.419078632539 + -lambda- energy = 0.002874106802 + -solnrg- energy = -0.416175957976 + -allefc- energy = -0.835254590515 -0.838157265078 + -ecos - energy = 12.935856759567 + Alternative 2 + -atmefc- energy = 12.516778127028 + -elcefc- energy = -13.352032717543 + -solnrg- energy = -0.417627295257 + -allefc- energy = -0.835254590515 + -ecos - energy = 12.934405422285 + 3 -226.7588741592 9.99D-05 5.53D-05 36.7 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588741592 + (electrostatic) solvation energy = 226.7588741592 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758874159206 + One-electron energy = -548.498452494517 + Two-electron energy = 203.939774558999 + Nuclear repulsion energy = 104.865398354027 + COSMO energy = 12.934405422285 + + Time for solution = 1.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2765 + 6 -1.1653 + 7 -0.8644 + 8 -0.6270 + 9 -0.5365 + 10 -0.5341 + 11 -0.4877 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3348 + 18 0.3538 + 19 0.3797 + 20 0.5382 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9226 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276549D+00 Symmetry=a1 + MO Center= 6.7D-21, -1.9D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296837 1 O s 20 0.296837 2 O s + 2 0.284484 1 O s 16 0.284484 2 O s + 30 0.239256 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165261D+00 Symmetry=b2 + MO Center= 9.5D-24, 1.9D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366510 1 O s 20 -0.366510 2 O s + 2 0.326434 1 O s 16 -0.326434 2 O s + 32 -0.225067 3 C py 1 -0.153456 1 O s + 15 0.153456 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644352D-01 Symmetry=a1 + MO Center= -1.2D-18, 2.0D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323022 4 C s 48 0.317305 4 C s + 33 0.217175 3 C pz 43 -0.179421 4 C s + 30 0.160622 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269957D-01 Symmetry=a1 + MO Center= -3.5D-20, -1.0D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271761 3 C s 47 -0.219975 4 C pz + 6 -0.211030 1 O s 20 -0.211030 2 O s + 4 0.201554 1 O py 18 -0.201554 2 O py + 48 -0.161275 4 C s 34 0.156909 3 C s + 8 0.153297 1 O py 22 -0.153297 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364856D-01 Symmetry=a1 + MO Center= -9.5D-20, -1.1D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329971 3 C pz 4 -0.265576 1 O py + 18 0.265576 2 O py 47 -0.258155 4 C pz + 8 -0.196201 1 O py 22 0.196201 2 O py + 51 -0.152431 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340956D-01 Symmetry=b2 + MO Center= -1.8D-22, -8.0D-17, 6.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285412 3 C py 46 0.235689 4 C py + 5 -0.226768 1 O pz 19 0.226768 2 O pz + 9 -0.174829 1 O pz 23 0.174829 2 O pz + 4 -0.171493 1 O py 18 -0.171493 2 O py + 50 0.153311 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.876543D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324106 1 O px 17 0.324106 2 O px + 31 0.289577 3 C px 7 0.245635 1 O px + 21 0.245635 2 O px 35 0.174779 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.571072D-01 Symmetry=b2 + MO Center= 1.7D-23, 3.5D-17, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313618 4 C py 58 -0.245391 5 H s + 60 0.245391 6 H s 32 -0.216587 3 C py + 4 0.203386 1 O py 18 0.203386 2 O py + 57 -0.201385 5 H s 59 0.201385 6 H s + 8 0.161144 1 O py 22 0.161144 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421809D-01 Symmetry=a1 + MO Center= 3.2D-18, 2.9D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384536 1 O pz 19 0.384536 2 O pz + 9 0.338744 1 O pz 23 0.338744 2 O pz + 48 -0.272585 4 C s 47 0.231236 4 C pz + 33 -0.197759 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357349D-01 Symmetry=a2 + MO Center= 2.9D-21, 3.9D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428595 1 O px 17 -0.428595 2 O px + 7 0.391955 1 O px 21 -0.391955 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220304D-01 Symmetry=b2 + MO Center= 3.9D-23, -4.2D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315937 1 O py 5 -0.315481 1 O pz + 18 0.315937 2 O py 19 0.315481 2 O pz + 8 0.286073 1 O py 22 0.286073 2 O py + 9 -0.259968 1 O pz 23 0.259968 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134613D-01 Symmetry=b1 + MO Center= -4.8D-18, -1.8D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555305 4 C px 45 0.442056 4 C px + 3 -0.189093 1 O px 7 -0.188630 1 O px + 17 -0.189093 2 O px 21 -0.188630 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347529D-01 Symmetry=a1 + MO Center= 2.6D-18, 2.4D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965820 4 C s 58 -1.561240 5 H s + 60 -1.561240 6 H s 51 0.956546 4 C pz + 37 0.243271 3 C pz 47 0.190536 4 C pz + 6 0.168594 1 O s 20 0.168594 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.538254D-01 Symmetry=b1 + MO Center= -2.7D-18, -5.2D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912734 3 C px 49 -0.589626 4 C px + 31 0.497059 3 C px 7 -0.407274 1 O px + 21 -0.407274 2 O px 3 -0.233889 1 O px + 17 -0.233889 2 O px 45 -0.166061 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796687D-01 Symmetry=b2 + MO Center= -1.6D-23, -2.7D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894663 4 C py 58 1.903145 5 H s + 60 -1.903145 6 H s 36 -0.544051 3 C py + 46 0.328389 4 C py 6 -0.215390 1 O s + 20 0.215390 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381838D-01 Symmetry=a1 + MO Center= -1.5D-18, -5.8D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.493643 3 C s 51 2.305396 4 C pz + 48 -1.942195 4 C s 6 -0.902392 1 O s + 20 -0.902392 2 O s 37 0.807758 3 C pz + 8 -0.521301 1 O py 22 0.521301 2 O py + 9 -0.349901 1 O pz 23 -0.349901 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480554D-01 Symmetry=a1 + MO Center= -1.1D-17, 5.8D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048344 3 C pz 48 -2.546160 4 C s + 51 1.829071 4 C pz 6 1.345399 1 O s + 20 1.345399 2 O s 8 0.836757 1 O py + 22 -0.836757 2 O py 33 0.284587 3 C pz + 30 0.242821 3 C s 34 -0.197705 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076407D-01 Symmetry=b2 + MO Center= 7.4D-22, -1.1D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.283873 3 C py 6 1.871385 1 O s + 20 -1.871385 2 O s 50 -1.339221 4 C py + 58 -0.814269 5 H s 60 0.814269 6 H s + 9 0.712449 1 O pz 23 -0.712449 2 O pz + 8 0.545065 1 O py 22 0.545065 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516179D-01 Symmetry=b1 + MO Center= -2.3D-20, 5.1D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917069 3 C px 31 -0.761124 3 C px + 45 -0.719558 4 C px 49 0.457444 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.225895D-01 Symmetry=a1 + MO Center= 3.7D-17, -1.9D-14, -3.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.396933 3 C pz 48 -1.398563 4 C s + 30 0.832939 3 C s 33 -0.521353 3 C pz + 34 -0.500695 3 C s 6 0.445812 1 O s + 20 0.445812 2 O s 47 0.392423 4 C pz + 51 -0.374840 4 C pz 57 0.288698 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353152D-01 Symmetry=a1 + MO Center= 6.3D-17, 2.8D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623424 3 C pz 34 0.879587 3 C s + 51 0.804509 4 C pz 33 -0.689040 3 C pz + 44 -0.676433 4 C s 30 -0.481170 3 C s + 57 -0.449532 5 H s 59 -0.449532 6 H s + 6 0.270603 1 O s 20 0.270603 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365868D-01 Symmetry=b1 + MO Center= 5.2D-18, 4.1D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209330 3 C px 49 -1.176143 4 C px + 45 0.851558 4 C px 31 -0.712727 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12515526 + + moments of inertia (a.u.) + ------------------ + 308.001040614002 0.000000000000 0.000000000000 + 0.000000000000 160.825065613365 0.000000000000 + 0.000000000000 0.000000000000 147.175975000637 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.614494 0.000000 -0.073530 + + 2 2 0 0 -21.021665 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.474496 0.000000 76.643714 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.267817 0.000000 93.672722 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.6D-05 hess=-5.8D-05 energy= -226.758874 mode=negative + new step= 2.00 predicted energy= -226.759066 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11036016 -0.71658932 + 2 o 8.0000 0.00000000 1.11036016 -0.71658932 + 3 c 6.0000 0.00000000 0.00000000 -0.07133569 + 4 c 6.0000 0.00000000 0.00000000 1.34004292 + 5 h 1.0000 0.00000000 -0.92474599 1.90148556 + 6 h 1.0000 0.00000000 0.92474599 1.90148556 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8910036075 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0948919125 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09827646 -1.35415747 1.720 + 2 0.00000000 2.09827646 -1.35415747 1.720 + 3 0.00000000 0.00000000 -0.13480490 2.000 + 4 0.00000000 0.00000000 2.53231394 2.000 + 5 0.00000000 -1.74751653 3.59328669 1.300 + 6 0.00000000 1.74751653 3.59328669 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.584 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 36.8s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 36.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516424074974 + -elcefc- energy = -13.351596200675 + -efcefc- energy = 0.419030609531 + -lambda- energy = 0.002875605040 + -solnrg- energy = -0.416141516171 + -allefc- energy = -0.835172125701 -0.838061219061 + -ecos - energy = 12.935454684505 + Alternative 2 + -atmefc- energy = 12.516424074974 + -elcefc- energy = -13.351596200675 + -solnrg- energy = -0.417586062851 + -allefc- energy = -0.835172125701 + -ecos - energy = 12.934010137825 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588424884 8.72D-03 2.28D-03 37.5 + Alternative 1 + -atmefc- energy = 12.515371968022 + -elcefc- energy = -13.350369932711 + -efcefc- energy = 0.418942454916 + -lambda- energy = 0.002878474644 + -solnrg- energy = -0.416055509773 + -allefc- energy = -0.834997964689 -0.837884909833 + -ecos - energy = 12.934314422938 + Alternative 2 + -atmefc- energy = 12.515371968022 + -elcefc- energy = -13.350369932711 + -solnrg- energy = -0.417498982345 + -allefc- energy = -0.834997964689 + -ecos - energy = 12.932870950367 + 2 -226.7588492485 4.92D-04 2.85D-04 38.0 + Alternative 1 + -atmefc- energy = 12.515151462283 + -elcefc- energy = -13.350110435940 + -efcefc- energy = 0.418922744837 + -lambda- energy = 0.002879005363 + -solnrg- energy = -0.416036228820 + -allefc- energy = -0.834958973657 -0.837845489674 + -ecos - energy = 12.934074207120 + Alternative 2 + -atmefc- energy = 12.515151462283 + -elcefc- energy = -13.350110435940 + -solnrg- energy = -0.417479486828 + -allefc- energy = -0.834958973657 + -ecos - energy = 12.932630949111 + 3 -226.7588490849 1.13D-04 6.20D-05 38.6 + Alternative 1 + -atmefc- energy = 12.515101859268 + -elcefc- energy = -13.350052013354 + -efcefc- energy = 0.418918287529 + -lambda- energy = 0.002879130302 + -solnrg- energy = -0.416031866557 + -allefc- energy = -0.834950154086 -0.837836575059 + -ecos - energy = 12.934020146798 + Alternative 2 + -atmefc- energy = 12.515101859268 + -elcefc- energy = -13.350052013354 + -solnrg- energy = -0.417475077043 + -allefc- energy = -0.834950154086 + -ecos - energy = 12.932576936311 + 4 -226.7588490399 2.56D-05 1.51D-05 39.2 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588490399 + (electrostatic) solvation energy = 226.7588490399 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758849039936 + One-electron energy = -548.539886027027 + Two-electron energy = 203.957456443303 + Nuclear repulsion energy = 104.891003607477 + COSMO energy = 12.932576936311 + + Time for solution = 2.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4059 + 2 -20.4058 + 3 -11.2451 + 4 -11.0911 + 5 -1.2776 + 6 -1.1662 + 7 -0.8635 + 8 -0.6271 + 9 -0.5368 + 10 -0.5342 + 11 -0.4882 + 12 -0.4574 + 13 -0.3420 + 14 -0.3360 + 15 -0.3224 + 16 -0.2130 + 17 0.3348 + 18 0.3541 + 19 0.3800 + 20 0.5380 + 21 0.5479 + 22 0.6079 + 23 0.8518 + 24 0.9235 + 25 0.9350 + 26 0.9363 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.277628D+00 Symmetry=a1 + MO Center= 1.2D-20, 3.3D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296516 1 O s 20 0.296516 2 O s + 2 0.284506 1 O s 16 0.284506 2 O s + 30 0.239531 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.166237D+00 Symmetry=b2 + MO Center= 1.7D-23, 1.5D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366126 1 O s 20 -0.366126 2 O s + 2 0.326360 1 O s 16 -0.326360 2 O s + 32 -0.225837 3 C py 1 -0.153432 1 O s + 15 0.153432 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.635044D-01 Symmetry=a1 + MO Center= 1.3D-33, 4.6D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323021 4 C s 48 0.317556 4 C s + 33 0.216607 3 C pz 43 -0.179414 4 C s + 30 0.160064 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.271071D-01 Symmetry=a1 + MO Center= -9.6D-21, -2.7D-17, 2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271819 3 C s 47 -0.218582 4 C pz + 6 -0.211762 1 O s 20 -0.211762 2 O s + 4 0.202688 1 O py 18 -0.202688 2 O py + 48 -0.160539 4 C s 34 0.156311 3 C s + 8 0.154040 1 O py 22 -0.154040 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.368327D-01 Symmetry=a1 + MO Center= 1.5D-34, -7.8D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329635 3 C pz 4 -0.264917 1 O py + 18 0.264917 2 O py 47 -0.258058 4 C pz + 8 -0.195507 1 O py 22 0.195507 2 O py + 51 -0.152042 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.341856D-01 Symmetry=b2 + MO Center= -1.2D-22, -1.2D-16, 4.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.287055 3 C py 46 0.232867 4 C py + 5 -0.227878 1 O pz 19 0.227878 2 O pz + 9 -0.175633 1 O pz 23 0.175633 2 O pz + 4 -0.173472 1 O py 18 -0.173472 2 O py + 50 0.152135 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.882152D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324389 1 O px 17 0.324389 2 O px + 31 0.289740 3 C px 7 0.245697 1 O px + 21 0.245697 2 O px 35 0.174496 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.573889D-01 Symmetry=b2 + MO Center= 1.7D-23, -3.2D-17, 8.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.315416 4 C py 58 -0.246345 5 H s + 60 0.246345 6 H s 32 -0.214351 3 C py + 4 0.202418 1 O py 18 0.202418 2 O py + 57 -0.202320 5 H s 59 0.202320 6 H s + 8 0.160270 1 O py 22 0.160270 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.420035D-01 Symmetry=a1 + MO Center= 3.3D-18, -1.6D-17, -3.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384216 1 O pz 19 0.384216 2 O pz + 9 0.338461 1 O pz 23 0.338461 2 O pz + 48 -0.272831 4 C s 47 0.232329 4 C pz + 33 -0.198264 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.360252D-01 Symmetry=a2 + MO Center= 3.0D-21, 3.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428639 1 O px 17 -0.428639 2 O px + 7 0.391886 1 O px 21 -0.391886 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.224424D-01 Symmetry=b2 + MO Center= 3.5D-23, 1.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315496 1 O py 5 -0.315898 1 O pz + 18 0.315496 2 O py 19 0.315898 2 O pz + 8 0.285502 1 O py 22 0.285502 2 O py + 9 -0.260335 1 O pz 23 0.260335 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.130278D-01 Symmetry=b1 + MO Center= -6.2D-18, -1.2D-16, 9.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.556446 4 C px 45 0.442385 4 C px + 3 -0.188137 1 O px 7 -0.187738 1 O px + 17 -0.188137 2 O px 21 -0.187738 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.348475D-01 Symmetry=a1 + MO Center= 2.6D-18, 6.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.968560 4 C s 58 -1.561928 5 H s + 60 -1.561928 6 H s 51 0.956558 4 C pz + 37 0.243117 3 C pz 47 0.190199 4 C pz + 6 0.169474 1 O s 20 0.169474 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.540711D-01 Symmetry=b1 + MO Center= -2.7D-18, -8.7D-17, 9.5D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912913 3 C px 49 -0.587002 4 C px + 31 0.497166 3 C px 7 -0.408451 1 O px + 21 -0.408451 2 O px 3 -0.234446 1 O px + 17 -0.234446 2 O px 45 -0.165600 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.800089D-01 Symmetry=b2 + MO Center= -2.1D-23, 1.2D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.903122 5 H s 60 -1.903122 6 H s + 50 1.893584 4 C py 36 -0.544367 3 C py + 46 0.328514 4 C py 6 -0.216414 1 O s + 20 0.216414 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.380269D-01 Symmetry=a1 + MO Center= -1.6D-18, -4.4D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.485977 3 C s 51 2.294890 4 C pz + 48 -1.919950 4 C s 6 -0.909170 1 O s + 20 -0.909170 2 O s 37 0.794243 3 C pz + 8 -0.524149 1 O py 22 0.524149 2 O py + 9 -0.349406 1 O pz 23 -0.349406 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.479366D-01 Symmetry=a1 + MO Center= -1.0D-17, -2.6D-18, -3.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047317 3 C pz 48 -2.537184 4 C s + 51 1.828754 4 C pz 6 1.345687 1 O s + 20 1.345687 2 O s 8 0.835806 1 O py + 22 -0.835806 2 O py 33 0.284886 3 C pz + 30 0.242496 3 C s 34 -0.203798 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.078880D-01 Symmetry=b2 + MO Center= 7.4D-22, -4.2D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.288610 3 C py 6 1.877270 1 O s + 20 -1.877270 2 O s 50 -1.332959 4 C py + 58 -0.811353 5 H s 60 0.811353 6 H s + 9 0.712373 1 O pz 23 -0.712373 2 O pz + 8 0.545362 1 O py 22 0.545362 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.517998D-01 Symmetry=b1 + MO Center= -2.1D-20, -8.9D-19, 4.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.923138 3 C px 31 -0.765172 3 C px + 45 -0.715308 4 C px 49 0.451435 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.235315D-01 Symmetry=a1 + MO Center= 3.6D-17, -1.9D-14, 1.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.398501 4 C s 37 1.349895 3 C pz + 30 0.840700 3 C s 34 -0.520621 3 C s + 33 -0.501360 3 C pz 6 0.435971 1 O s + 20 0.435971 2 O s 51 -0.402872 4 C pz + 47 0.400846 4 C pz 57 0.300555 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.350088D-01 Symmetry=a1 + MO Center= 6.4D-17, 2.4D-15, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.643310 3 C pz 34 0.866737 3 C s + 51 0.807281 4 C pz 33 -0.710511 3 C pz + 44 -0.659670 4 C s 30 -0.449316 3 C s + 57 -0.442969 5 H s 59 -0.442969 6 H s + 6 0.275508 1 O s 20 0.275508 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.363005D-01 Symmetry=b1 + MO Center= 5.4D-18, -2.7D-18, 8.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.203558 3 C px 49 -1.177618 4 C px + 45 0.855415 4 C px 31 -0.707881 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12595945 + + moments of inertia (a.u.) + ------------------ + 307.934761540754 0.000000000000 0.000000000000 + 0.000000000000 160.935710615701 0.000000000000 + 0.000000000000 0.000000000000 146.999050925054 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.85 2.00 0.61 2.03 0.64 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.599734 0.000000 -0.094892 + + 2 2 0 0 -21.026835 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.457335 0.000000 76.551853 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.293929 0.000000 93.748015 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098276 -1.354157 0.000000 0.001520 0.001040 + 2 o 0.000000 2.098276 -1.354157 0.000000 -0.001520 0.001040 + 3 c 0.000000 0.000000 -0.134805 0.000000 0.000000 -0.003553 + 4 c 0.000000 0.000000 2.532314 0.000000 0.000000 0.001311 + 5 h 0.000000 -1.747517 3.593287 0.000000 0.000202 0.000081 + 6 h 0.000000 1.747517 3.593287 0.000000 -0.000202 0.000081 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -226.75884904 -5.0D-05 0.00184 0.00077 0.00256 0.00790 39.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28423 -0.00184 + 2 Stretch 2 3 1.28423 -0.00184 + 3 Stretch 3 4 1.41138 0.00147 + 4 Stretch 4 5 1.08184 -0.00013 + 5 Stretch 4 6 1.08184 -0.00013 + 6 Bend 1 3 2 119.67646 0.00012 + 7 Bend 1 3 4 120.16177 -0.00006 + 8 Bend 2 3 4 120.16177 -0.00006 + 9 Bend 3 4 5 121.26327 0.00006 + 10 Bend 3 4 6 121.26327 0.00006 + 11 Bend 5 4 6 117.47347 -0.00013 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10075472 -1.35335862 1.720 + 2 0.00000000 2.10075472 -1.35335862 1.720 + 3 0.00000000 0.00000000 -0.13112121 2.000 + 4 0.00000000 0.00000000 2.53140488 2.000 + 5 0.00000000 -1.74850984 3.59110052 1.300 + 6 0.00000000 1.74850984 3.59110052 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.367 angstrom**2 + molecular volume = 68.587 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 39.6s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 39.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.514459738948 + -elcefc- energy = -13.349439997521 + -efcefc- energy = 0.418931905067 + -lambda- energy = 0.002878675957 + -solnrg- energy = -0.416048353506 + -allefc- energy = -0.834980258573 -0.837863810134 + -ecos - energy = 12.933391644015 + Alternative 2 + -atmefc- energy = 12.514459738948 + -elcefc- energy = -13.349439997521 + -solnrg- energy = -0.417490129286 + -allefc- energy = -0.834980258573 + -ecos - energy = 12.931949868234 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588494813 9.33D-03 2.37D-03 40.2 + Alternative 1 + -atmefc- energy = 12.515532672623 + -elcefc- energy = -13.350688275310 + -efcefc- energy = 0.419020651556 + -lambda- energy = 0.002875909485 + -solnrg- energy = -0.416134951131 + -allefc- energy = -0.835155602687 -0.838041303112 + -ecos - energy = 12.934553324179 + Alternative 2 + -atmefc- energy = 12.515532672623 + -elcefc- energy = -13.350688275310 + -solnrg- energy = -0.417577801343 + -allefc- energy = -0.835155602687 + -ecos - energy = 12.933110473966 + 2 -226.7588593714 5.04D-04 2.92D-04 40.8 + Alternative 1 + -atmefc- energy = 12.515755841760 + -elcefc- energy = -13.350951231191 + -efcefc- energy = 0.419040763272 + -lambda- energy = 0.002875377595 + -solnrg- energy = -0.416154626159 + -allefc- energy = -0.835195389432 -0.838081526544 + -ecos - energy = 12.934796605032 + Alternative 2 + -atmefc- energy = 12.515755841760 + -elcefc- energy = -13.350951231191 + -solnrg- energy = -0.417597694716 + -allefc- energy = -0.835195389432 + -ecos - energy = 12.933353536475 + 3 -226.7588596427 1.15D-04 6.32D-05 41.4 + Alternative 1 + -atmefc- energy = 12.515806095601 + -elcefc- energy = -13.351010515956 + -efcefc- energy = 0.419045327267 + -lambda- energy = 0.002875251248 + -solnrg- energy = -0.416159093088 + -allefc- energy = -0.835204420355 -0.838090654534 + -ecos - energy = 12.934851422868 + Alternative 2 + -atmefc- energy = 12.515806095601 + -elcefc- energy = -13.351010515956 + -solnrg- energy = -0.417602210177 + -allefc- energy = -0.835204420355 + -ecos - energy = 12.933408305778 + 4 -226.7588596939 2.61D-05 1.54D-05 42.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588596939 + (electrostatic) solvation energy = 226.7588596939 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758859693890 + One-electron energy = -548.454047454697 + Two-electron energy = 203.917629820738 + Nuclear repulsion energy = 104.844149634291 + COSMO energy = 12.933408305778 + + Time for solution = 2.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4057 + 3 -11.2450 + 4 -11.0914 + 5 -1.2763 + 6 -1.1652 + 7 -0.8644 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4875 + 12 -0.4571 + 13 -0.3421 + 14 -0.3358 + 15 -0.3221 + 16 -0.2135 + 17 0.3348 + 18 0.3536 + 19 0.3797 + 20 0.5381 + 21 0.5480 + 22 0.6077 + 23 0.8517 + 24 0.9222 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276311D+00 Symmetry=a1 + MO Center= 1.3D-20, 1.6D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296957 1 O s 20 0.296957 2 O s + 2 0.284504 1 O s 16 0.284504 2 O s + 30 0.239198 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165230D+00 Symmetry=b2 + MO Center= 9.9D-24, 1.5D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366578 1 O s 20 -0.366578 2 O s + 2 0.326443 1 O s 16 -0.326443 2 O s + 32 -0.224935 3 C py 1 -0.153454 1 O s + 15 0.153454 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644150D-01 Symmetry=a1 + MO Center= -1.3D-21, -1.3D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323021 4 C s 48 0.317276 4 C s + 33 0.217102 3 C pz 43 -0.179413 4 C s + 30 0.160645 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.270211D-01 Symmetry=a1 + MO Center= 7.5D-21, -1.5D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271815 3 C s 47 -0.219992 4 C pz + 6 -0.211049 1 O s 20 -0.211049 2 O s + 4 0.201560 1 O py 18 -0.201560 2 O py + 48 -0.161201 4 C s 34 0.157089 3 C s + 8 0.153279 1 O py 22 -0.153279 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.363818D-01 Symmetry=a1 + MO Center= 8.8D-20, -4.8D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330022 3 C pz 4 -0.265497 1 O py + 18 0.265497 2 O py 47 -0.258173 4 C pz + 8 -0.196156 1 O py 22 0.196156 2 O py + 51 -0.152415 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340812D-01 Symmetry=b2 + MO Center= -1.9D-22, -1.5D-16, 6.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285352 3 C py 46 0.235790 4 C py + 5 -0.226653 1 O pz 19 0.226653 2 O pz + 9 -0.174767 1 O pz 23 0.174767 2 O pz + 4 -0.171521 1 O py 18 -0.171521 2 O py + 50 0.153326 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875396D-01 Symmetry=b1 + MO Center= -5.7D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324118 1 O px 17 0.324118 2 O px + 31 0.289512 3 C px 7 0.245675 1 O px + 21 0.245675 2 O px 35 0.174847 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570964D-01 Symmetry=b2 + MO Center= 5.5D-33, -2.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313526 4 C py 58 -0.245377 5 H s + 60 0.245377 6 H s 32 -0.216695 3 C py + 4 0.203546 1 O py 18 0.203546 2 O py + 57 -0.201339 5 H s 59 0.201339 6 H s + 8 0.161289 1 O py 22 0.161289 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421273D-01 Symmetry=a1 + MO Center= 3.3D-18, -2.5D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384607 1 O pz 19 0.384607 2 O pz + 9 0.338791 1 O pz 23 0.338791 2 O pz + 48 -0.272656 4 C s 47 0.231197 4 C pz + 33 -0.197755 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357880D-01 Symmetry=a2 + MO Center= 2.9D-21, 2.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428581 1 O px 17 -0.428581 2 O px + 7 0.391929 1 O px 21 -0.391929 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.221423D-01 Symmetry=b2 + MO Center= 4.8D-23, 2.8D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315665 1 O py 5 -0.315662 1 O pz + 18 0.315665 2 O py 19 0.315662 2 O pz + 8 0.285810 1 O py 22 0.285810 2 O py + 9 -0.260145 1 O pz 23 0.260145 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134604D-01 Symmetry=b1 + MO Center= -6.0D-18, -8.4D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555275 4 C px 45 0.442022 4 C px + 3 -0.189160 1 O px 7 -0.188670 1 O px + 17 -0.189160 2 O px 21 -0.188670 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347628D-01 Symmetry=a1 + MO Center= 2.6D-18, -4.2D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966163 4 C s 58 -1.561232 5 H s + 60 -1.561232 6 H s 51 0.956302 4 C pz + 37 0.242863 3 C pz 47 0.190562 4 C pz + 6 0.168408 1 O s 20 0.168408 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536343D-01 Symmetry=b1 + MO Center= -2.7D-18, -4.8D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912309 3 C px 49 -0.589497 4 C px + 31 0.497055 3 C px 7 -0.406987 1 O px + 21 -0.406987 2 O px 3 -0.233864 1 O px + 17 -0.233864 2 O px 45 -0.166110 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796744D-01 Symmetry=b2 + MO Center= -1.6D-23, 9.2D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894708 4 C py 58 1.903198 5 H s + 60 -1.903198 6 H s 36 -0.544128 3 C py + 46 0.328407 4 C py 6 -0.215373 1 O s + 20 0.215373 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381127D-01 Symmetry=a1 + MO Center= -1.6D-18, 1.1D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491530 3 C s 51 2.302273 4 C pz + 48 -1.938591 4 C s 6 -0.902973 1 O s + 20 -0.902973 2 O s 37 0.804806 3 C pz + 8 -0.522501 1 O py 22 0.522501 2 O py + 9 -0.349354 1 O pz 23 -0.349354 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480108D-01 Symmetry=a1 + MO Center= -1.1D-17, -1.1D-15, -3.5D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.045169 3 C pz 48 -2.546394 4 C s + 51 1.831348 4 C pz 6 1.340903 1 O s + 20 1.340903 2 O s 8 0.835152 1 O py + 22 -0.835152 2 O py 33 0.284997 3 C pz + 30 0.242455 3 C s 44 0.193131 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.076913D-01 Symmetry=b2 + MO Center= 5.0D-22, 1.4D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.284217 3 C py 6 1.871325 1 O s + 20 -1.871325 2 O s 50 -1.339258 4 C py + 58 -0.814304 5 H s 60 0.814304 6 H s + 9 0.712073 1 O pz 23 -0.712073 2 O pz + 8 0.545965 1 O py 22 0.545965 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516520D-01 Symmetry=b1 + MO Center= -3.5D-21, -4.0D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916655 3 C px 31 -0.761037 3 C px + 45 -0.719745 4 C px 49 0.457795 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.222213D-01 Symmetry=a1 + MO Center= 3.7D-17, -1.9D-14, -4.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.402108 3 C pz 48 -1.395007 4 C s + 30 0.832313 3 C s 33 -0.525708 3 C pz + 34 -0.501663 3 C s 6 0.447233 1 O s + 20 0.447233 2 O s 47 0.389886 4 C pz + 51 -0.371468 4 C pz 57 0.286266 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.352964D-01 Symmetry=a1 + MO Center= 6.3D-17, 2.6D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.615294 3 C pz 34 0.881783 3 C s + 51 0.805752 4 C pz 33 -0.686707 3 C pz + 44 -0.677146 4 C s 30 -0.485187 3 C s + 57 -0.450900 5 H s 59 -0.450900 6 H s + 6 0.267677 1 O s 20 0.267677 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365950D-01 Symmetry=b1 + MO Center= 5.2D-18, -1.6D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209396 3 C px 49 -1.175931 4 C px + 45 0.851410 4 C px 31 -0.712976 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12502084 + + moments of inertia (a.u.) + ------------------ + 308.120477515338 0.000000000000 0.000000000000 + 0.000000000000 160.781531655618 0.000000000000 + 0.000000000000 0.000000000000 147.338945859720 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.613765 0.000000 -0.069835 + + 2 2 0 0 -21.022391 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.483159 0.000000 76.725299 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.266188 0.000000 93.648499 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-2.1D-05 hess= 1.0D-05 energy= -226.758860 mode=accept + new step= 1.00 predicted energy= -226.758860 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11167160 -0.71616659 + 2 o 8.0000 0.00000000 1.11167160 -0.71616659 + 3 c 6.0000 0.00000000 0.00000000 -0.06938636 + 4 c 6.0000 0.00000000 0.00000000 1.33956187 + 5 h 1.0000 0.00000000 -0.92527163 1.90032869 + 6 h 1.0000 0.00000000 0.92527163 1.90032869 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8441496343 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0698347950 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10075472 -1.35335862 1.720 + 2 0.00000000 2.10075472 -1.35335862 1.720 + 3 0.00000000 0.00000000 -0.13112121 2.000 + 4 0.00000000 0.00000000 2.53140488 2.000 + 5 0.00000000 -1.74850984 3.59110052 1.300 + 6 0.00000000 1.74850984 3.59110052 1.300 + number of -cosmo- surface points = 2301 + molecular surface = 88.367 angstrom**2 + molecular volume = 68.587 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + The SCF is already converged + + Total SCF energy = -226.758859693890 + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100755 -1.353359 0.000000 -0.000207 0.000082 + 2 o 0.000000 2.100755 -1.353359 0.000000 0.000207 0.000082 + 3 c 0.000000 0.000000 -0.131121 0.000000 0.000000 -0.000142 + 4 c 0.000000 0.000000 2.531405 0.000000 0.000000 -0.000023 + 5 h 0.000000 -1.748510 3.591101 0.000000 0.000017 0.000001 + 6 h 0.000000 1.748510 3.591101 0.000000 -0.000017 0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75885969 -1.1D-05 0.00015 0.00007 0.00148 0.00368 42.3 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28613 0.00014 + 2 Stretch 2 3 1.28613 0.00014 + 3 Stretch 3 4 1.40895 -0.00002 + 4 Stretch 4 5 1.08194 -0.00001 + 5 Stretch 4 6 1.08194 -0.00001 + 6 Bend 1 3 2 119.61756 0.00015 + 7 Bend 1 3 4 120.19122 -0.00008 + 8 Bend 2 3 4 120.19122 -0.00008 + 9 Bend 3 4 5 121.21823 0.00000 + 10 Bend 3 4 6 121.21823 0.00000 + 11 Bend 5 4 6 117.56354 -0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09984234 -1.35396878 1.720 + 2 0.00000000 2.09984234 -1.35396878 1.720 + 3 0.00000000 0.00000000 -0.13060722 2.000 + 4 0.00000000 0.00000000 2.53170897 2.000 + 5 0.00000000 -1.74864056 3.59130164 1.300 + 6 0.00000000 1.74864056 3.59130164 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.636 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 42.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 42.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516480090066 + -elcefc- energy = -13.351724047331 + -efcefc- energy = 0.419073080382 + -lambda- energy = 0.002874238895 + -solnrg- energy = -0.416170876883 + -allefc- energy = -0.835243957265 -0.838146160763 + -ecos - energy = 12.935553170447 + Alternative 2 + -atmefc- energy = 12.516480090066 + -elcefc- energy = -13.351724047331 + -solnrg- energy = -0.417621978632 + -allefc- energy = -0.835243957265 + -ecos - energy = 12.934102068698 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588732694 1.98D-03 6.33D-04 43.0 + Alternative 1 + -atmefc- energy = 12.516543319545 + -elcefc- energy = -13.351798134099 + -efcefc- energy = 0.419078573748 + -lambda- energy = 0.002873942699 + -solnrg- energy = -0.416176240806 + -allefc- energy = -0.835254814555 -0.838157147496 + -ecos - energy = 12.935621893293 + Alternative 2 + -atmefc- energy = 12.516543319545 + -elcefc- energy = -13.351798134099 + -solnrg- energy = -0.417627407277 + -allefc- energy = -0.835254814555 + -ecos - energy = 12.934170726822 + 2 -226.7588736622 2.47D-05 1.12D-05 43.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588736622 + (electrostatic) solvation energy = 226.7588736622 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873662198 + One-electron energy = -548.473663044305 + Two-electron energy = 203.927556466146 + Nuclear repulsion energy = 104.853062189139 + COSMO energy = 12.934170726822 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8645 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3796 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9224 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276398D+00 Symmetry=a1 + MO Center= 6.5D-21, 1.7D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296903 1 O s 20 0.296903 2 O s + 2 0.284494 1 O s 16 0.284494 2 O s + 30 0.239205 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165151D+00 Symmetry=b2 + MO Center= 8.7D-24, -4.4D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366571 1 O s 20 -0.366571 2 O s + 2 0.326450 1 O s 16 -0.326450 2 O s + 32 -0.224946 3 C py 1 -0.153460 1 O s + 15 0.153460 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644887D-01 Symmetry=a1 + MO Center= -1.1D-21, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323022 4 C s 48 0.317296 4 C s + 33 0.217163 3 C pz 43 -0.179417 4 C s + 30 0.160684 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269980D-01 Symmetry=a1 + MO Center= 1.4D-33, -7.9D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271791 3 C s 47 -0.220042 4 C pz + 6 -0.210985 1 O s 20 -0.210985 2 O s + 4 0.201466 1 O py 18 -0.201466 2 O py + 48 -0.161312 4 C s 34 0.157013 3 C s + 8 0.153232 1 O py 22 -0.153232 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364275D-01 Symmetry=a1 + MO Center= 9.7D-20, -3.4D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330007 3 C pz 4 -0.265612 1 O py + 18 0.265612 2 O py 47 -0.258167 4 C pz + 8 -0.196249 1 O py 22 0.196249 2 O py + 51 -0.152480 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340748D-01 Symmetry=b2 + MO Center= -1.9D-22, -2.7D-17, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285263 3 C py 46 0.235962 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174747 1 O pz 23 0.174747 2 O pz + 4 -0.171296 1 O py 18 -0.171296 2 O py + 50 0.153402 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875706D-01 Symmetry=b1 + MO Center= 1.2D-18, 4.6D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324096 1 O px 17 0.324096 2 O px + 31 0.289538 3 C px 7 0.245652 1 O px + 21 0.245652 2 O px 35 0.174829 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570884D-01 Symmetry=b2 + MO Center= 4.9D-24, 1.8D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313442 4 C py 58 -0.245304 5 H s + 60 0.245304 6 H s 32 -0.216814 3 C py + 4 0.203456 1 O py 18 0.203456 2 O py + 57 -0.201294 5 H s 59 0.201294 6 H s + 8 0.161206 1 O py 22 0.161206 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422055D-01 Symmetry=a1 + MO Center= 3.0D-20, 3.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384556 1 O pz 19 0.384556 2 O pz + 9 0.338762 1 O pz 23 0.338762 2 O pz + 48 -0.272534 4 C s 47 0.231144 4 C pz + 33 -0.197716 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357195D-01 Symmetry=a2 + MO Center= 2.9D-21, 4.1D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428591 1 O px 17 -0.428591 2 O px + 7 0.391958 1 O px 21 -0.391958 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220204D-01 Symmetry=b2 + MO Center= 4.4D-23, 3.5D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315989 1 O py 5 -0.315433 1 O pz + 18 0.315989 2 O py 19 0.315433 2 O pz + 8 0.286128 1 O py 22 0.286128 2 O py + 9 -0.259918 1 O pz 23 0.259918 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135077D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.5D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555234 4 C px 45 0.442033 4 C px + 3 -0.189146 1 O px 7 -0.188669 1 O px + 17 -0.189146 2 O px 21 -0.188669 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347327D-01 Symmetry=a1 + MO Center= 4.2D-21, -1.2D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965700 4 C s 58 -1.561095 5 H s + 60 -1.561095 6 H s 51 0.956311 4 C pz + 37 0.243108 3 C pz 47 0.190533 4 C pz + 6 0.168437 1 O s 20 0.168437 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.537146D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912501 3 C px 49 -0.589647 4 C px + 31 0.497057 3 C px 7 -0.407088 1 O px + 21 -0.407088 2 O px 3 -0.233847 1 O px + 17 -0.233847 2 O px 45 -0.166131 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796320D-01 Symmetry=b2 + MO Center= -1.6D-23, -3.9D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894558 4 C py 58 1.903033 5 H s + 60 -1.903033 6 H s 36 -0.543632 3 C py + 46 0.328369 4 C py 6 -0.215111 1 O s + 20 0.215111 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381297D-01 Symmetry=a1 + MO Center= 6.5D-20, -2.1D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.492130 3 C s 51 2.305055 4 C pz + 48 -1.942351 4 C s 6 -0.901618 1 O s + 20 -0.901618 2 O s 37 0.807973 3 C pz + 8 -0.521095 1 O py 22 0.521095 2 O py + 9 -0.349887 1 O pz 23 -0.349887 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480766D-01 Symmetry=a1 + MO Center= -3.5D-20, 1.7D-16, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047858 3 C pz 48 -2.546187 4 C s + 51 1.829204 4 C pz 6 1.344783 1 O s + 20 1.344783 2 O s 8 0.836671 1 O py + 22 -0.836671 2 O py 33 0.284672 3 C pz + 30 0.242864 3 C s 34 -0.196686 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.075732D-01 Symmetry=b2 + MO Center= 6.2D-22, -8.7D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282278 3 C py 6 1.870088 1 O s + 20 -1.870088 2 O s 50 -1.339315 4 C py + 58 -0.814514 5 H s 60 0.814514 6 H s + 9 0.712325 1 O pz 23 -0.712325 2 O pz + 8 0.545001 1 O py 22 0.545001 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516144D-01 Symmetry=b1 + MO Center= -6.5D-21, -7.1D-19, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916433 3 C px 31 -0.760828 3 C px + 45 -0.719947 4 C px 49 0.458028 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223959D-01 Symmetry=a1 + MO Center= -9.4D-18, -1.9D-14, -3.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.396586 3 C pz 48 -1.397414 4 C s + 30 0.833761 3 C s 33 -0.521625 3 C pz + 34 -0.503445 3 C s 6 0.446434 1 O s + 20 0.446434 2 O s 47 0.391761 4 C pz + 51 -0.374744 4 C pz 57 0.288581 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353230D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623540 3 C pz 34 0.878638 3 C s + 51 0.803659 4 C pz 33 -0.688774 3 C pz + 44 -0.676860 4 C s 30 -0.481373 3 C s + 57 -0.449528 5 H s 59 -0.449528 6 H s + 6 0.270941 1 O s 20 0.270941 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366018D-01 Symmetry=b1 + MO Center= 5.2D-18, 1.9D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209749 3 C px 49 -1.175941 4 C px + 45 0.851215 4 C px 31 -0.713146 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12518111 + + moments of inertia (a.u.) + ------------------ + 308.069088894248 0.000000000000 0.000000000000 + 0.000000000000 160.851823421112 0.000000000000 + 0.000000000000 0.000000000000 147.217265473136 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.615649 0.000000 -0.074287 + + 2 2 0 0 -21.021913 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.477089 0.000000 76.664893 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.268184 0.000000 93.686250 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-5.6D-07 hess=-1.3D-05 energy= -226.758874 mode=negative + new step= 2.00 predicted energy= -226.758914 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11070567 -0.71681213 + 2 o 8.0000 0.00000000 1.11070567 -0.71681213 + 3 c 6.0000 0.00000000 0.00000000 -0.06884249 + 4 c 6.0000 0.00000000 0.00000000 1.33988360 + 5 h 1.0000 0.00000000 -0.92540997 1.90054143 + 6 h 1.0000 0.00000000 0.92540997 1.90054143 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8619892245 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0787345802 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09892937 -1.35457851 1.720 + 2 0.00000000 2.09892937 -1.35457851 1.720 + 3 0.00000000 0.00000000 -0.13009345 2.000 + 4 0.00000000 0.00000000 2.53201286 2.000 + 5 0.00000000 -1.74877127 3.59150254 1.300 + 6 0.00000000 1.74877127 3.59150254 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.448 angstrom**2 + molecular volume = 68.635 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 43.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516984424549 + -elcefc- energy = -13.352285640622 + -efcefc- energy = 0.419102284266 + -lambda- energy = 0.002873999432 + -solnrg- energy = -0.416198931808 + -allefc- energy = -0.835301216074 -0.838204568532 + -ecos - energy = 12.936086708815 + Alternative 2 + -atmefc- energy = 12.516984424549 + -elcefc- energy = -13.352285640622 + -solnrg- energy = -0.417650608037 + -allefc- energy = -0.835301216074 + -ecos - energy = 12.934635032586 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588725976 1.98D-03 6.38D-04 44.3 + Alternative 1 + -atmefc- energy = 12.517033864226 + -elcefc- energy = -13.352344344626 + -efcefc- energy = 0.419106973914 + -lambda- energy = 0.002873731117 + -solnrg- energy = -0.416203506486 + -allefc- energy = -0.835310480400 -0.838213947828 + -ecos - energy = 12.936140838140 + Alternative 2 + -atmefc- energy = 12.517033864226 + -elcefc- energy = -13.352344344626 + -solnrg- energy = -0.417655240200 + -allefc- energy = -0.835310480400 + -ecos - energy = 12.934689104426 + 2 -226.7588729839 2.24D-05 9.36D-06 44.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588729839 + (electrostatic) solvation energy = 226.7588729839 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758872983901 + One-electron energy = -548.492979614681 + Two-electron energy = 203.937428301878 + Nuclear repulsion energy = 104.861989224476 + COSMO energy = 12.934689104426 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4056 + 2 -20.4055 + 3 -11.2449 + 4 -11.0915 + 5 -1.2765 + 6 -1.1651 + 7 -0.8646 + 8 -0.6270 + 9 -0.5365 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3423 + 14 -0.3356 + 15 -0.3219 + 16 -0.2136 + 17 0.3347 + 18 0.3538 + 19 0.3796 + 20 0.5382 + 21 0.5481 + 22 0.6075 + 23 0.8516 + 24 0.9226 + 25 0.9354 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276479D+00 Symmetry=a1 + MO Center= -9.8D-35, 8.2D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296848 1 O s 20 0.296848 2 O s + 2 0.284484 1 O s 16 0.284484 2 O s + 30 0.239212 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165066D+00 Symmetry=b2 + MO Center= 7.4D-24, 9.8D-18, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366567 1 O s 20 -0.366567 2 O s + 2 0.326458 1 O s 16 -0.326458 2 O s + 32 -0.224958 3 C py 1 -0.153465 1 O s + 15 0.153465 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.645566D-01 Symmetry=a1 + MO Center= -9.1D-22, -1.4D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323024 4 C s 48 0.317318 4 C s + 33 0.217223 3 C pz 43 -0.179421 4 C s + 30 0.160724 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269701D-01 Symmetry=a1 + MO Center= 1.2D-21, -5.4D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271768 3 C s 47 -0.220094 4 C pz + 6 -0.210918 1 O s 20 -0.210918 2 O s + 4 0.201371 1 O py 18 -0.201371 2 O py + 48 -0.161422 4 C s 34 0.156936 3 C s + 8 0.153185 1 O py 22 -0.153185 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364675D-01 Symmetry=a1 + MO Center= 1.1D-19, 6.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329992 3 C pz 4 -0.265726 1 O py + 18 0.265726 2 O py 47 -0.258160 4 C pz + 8 -0.196343 1 O py 22 0.196343 2 O py + 51 -0.152547 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340631D-01 Symmetry=b2 + MO Center= -3.7D-33, -8.1D-17, 6.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285173 3 C py 46 0.236136 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174725 1 O pz 23 0.174725 2 O pz + 4 -0.171070 1 O py 18 -0.171070 2 O py + 50 0.153481 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875940D-01 Symmetry=b1 + MO Center= 1.2D-18, 7.4D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324074 1 O px 17 0.324074 2 O px + 31 0.289563 3 C px 7 0.245629 1 O px + 21 0.245629 2 O px 35 0.174810 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570761D-01 Symmetry=b2 + MO Center= 1.0D-23, -4.6D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313356 4 C py 58 -0.245233 5 H s + 60 0.245233 6 H s 32 -0.216935 3 C py + 4 0.203365 1 O py 18 0.203365 2 O py + 57 -0.201249 5 H s 59 0.201249 6 H s + 8 0.161124 1 O py 22 0.161124 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422780D-01 Symmetry=a1 + MO Center= 4.0D-20, -1.1D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384506 1 O pz 19 0.384506 2 O pz + 9 0.338732 1 O pz 23 0.338732 2 O pz + 48 -0.272412 4 C s 47 0.231090 4 C pz + 33 -0.197677 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.356435D-01 Symmetry=a2 + MO Center= 2.9D-21, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428601 1 O px 17 -0.428601 2 O px + 7 0.391985 1 O px 21 -0.391985 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.218920D-01 Symmetry=b2 + MO Center= 4.3D-23, 4.3D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316314 1 O py 5 -0.315204 1 O pz + 18 0.316314 2 O py 19 0.315204 2 O pz + 8 0.286447 1 O py 22 0.286447 2 O py + 9 -0.259692 1 O pz 23 0.259692 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135502D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.6D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555198 4 C px 45 0.442044 4 C px + 3 -0.189130 1 O px 7 -0.188664 1 O px + 17 -0.189130 2 O px 21 -0.188664 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347040D-01 Symmetry=a1 + MO Center= 3.8D-21, -4.5D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965246 4 C s 58 -1.560960 5 H s + 60 -1.560960 6 H s 51 0.956318 4 C pz + 37 0.243348 3 C pz 47 0.190506 4 C pz + 6 0.168464 1 O s 20 0.168464 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.538007D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912696 3 C px 49 -0.589795 4 C px + 31 0.497059 3 C px 7 -0.407190 1 O px + 21 -0.407190 2 O px 3 -0.233830 1 O px + 17 -0.233830 2 O px 45 -0.166147 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.795916D-01 Symmetry=b2 + MO Center= -1.6D-23, -6.8D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894420 4 C py 58 1.902876 5 H s + 60 -1.902876 6 H s 36 -0.543159 3 C py + 46 0.328331 4 C py 6 -0.214863 1 O s + 20 0.214863 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381505D-01 Symmetry=a1 + MO Center= 6.9D-20, -1.9D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.492714 3 C s 51 2.307858 4 C pz + 48 -1.946132 4 C s 6 -0.900241 1 O s + 20 -0.900241 2 O s 37 0.811174 3 C pz + 8 -0.519677 1 O py 22 0.519677 2 O py + 9 -0.350418 1 O pz 23 -0.350418 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.481448D-01 Symmetry=a1 + MO Center= -3.5D-20, -8.5D-17, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.050565 3 C pz 48 -2.545969 4 C s + 51 1.827047 4 C pz 6 1.348678 1 O s + 20 1.348678 2 O s 8 0.838194 1 O py + 22 -0.838194 2 O py 33 0.284339 3 C pz + 30 0.243264 3 C s 34 -0.204661 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.074659D-01 Symmetry=b2 + MO Center= 6.2D-22, 1.5D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.280313 3 C py 6 1.868839 1 O s + 20 -1.868839 2 O s 50 -1.339353 4 C py + 58 -0.814712 5 H s 60 0.814712 6 H s + 9 0.712578 1 O pz 23 -0.712578 2 O pz + 8 0.544039 1 O py 22 0.544039 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.515840D-01 Symmetry=b1 + MO Center= -1.9D-21, -6.6D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916195 3 C px 31 -0.760608 3 C px + 45 -0.720162 4 C px 49 0.458279 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.225738D-01 Symmetry=a1 + MO Center= -9.9D-18, -1.9D-14, -2.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.399833 4 C s 37 1.390810 3 C pz + 30 0.835248 3 C s 33 -0.517435 3 C pz + 34 -0.505301 3 C s 6 0.445578 1 O s + 20 0.445578 2 O s 47 0.393641 4 C pz + 51 -0.378107 4 C pz 57 0.290950 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353555D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.631899 3 C pz 34 0.875378 3 C s + 51 0.801486 4 C pz 33 -0.690899 3 C pz + 44 -0.676529 4 C s 30 -0.477417 3 C s + 57 -0.448111 5 H s 59 -0.448111 6 H s + 6 0.274253 1 O s 20 0.274253 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.366124D-01 Symmetry=b1 + MO Center= 5.2D-18, -4.5D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.210116 3 C px 49 -1.175942 4 C px + 45 0.851011 4 C px 31 -0.713328 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12534124 + + moments of inertia (a.u.) + ------------------ + 308.017651787744 0.000000000000 0.000000000000 + 0.000000000000 160.922093377338 0.000000000000 + 0.000000000000 0.000000000000 147.095558410406 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.617490 0.000000 -0.078735 + + 2 2 0 0 -21.021439 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.471096 0.000000 76.604474 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.270392 0.000000 93.723988 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.098929 -1.354579 0.000000 0.000516 -0.000162 + 2 o 0.000000 2.098929 -1.354579 0.000000 -0.000516 -0.000162 + 3 c 0.000000 0.000000 -0.130093 0.000000 0.000000 0.000435 + 4 c 0.000000 0.000000 2.532013 0.000000 0.000000 -0.000137 + 5 h 0.000000 -1.748771 3.591503 0.000000 -0.000046 0.000013 + 6 h 0.000000 1.748771 3.591503 0.000000 0.000046 0.000013 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.11 | 0.17 | + ---------------------------------------- + | WALL | 0.11 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -226.75887298 -1.3D-05 0.00036 0.00017 0.00080 0.00183 45.3 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28590 -0.00036 + 2 Stretch 2 3 1.28590 -0.00036 + 3 Stretch 3 4 1.40873 -0.00011 + 4 Stretch 4 5 1.08200 0.00005 + 5 Stretch 4 6 1.08200 0.00005 + 6 Bend 1 3 2 119.48266 -0.00034 + 7 Bend 1 3 4 120.25867 0.00017 + 8 Bend 2 3 4 120.25867 0.00017 + 9 Bend 3 4 5 121.20950 -0.00000 + 10 Bend 3 4 6 121.20950 -0.00000 + 11 Bend 5 4 6 117.58101 0.00001 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10021296 -1.35376857 1.720 + 2 0.00000000 2.10021296 -1.35376857 1.720 + 3 0.00000000 0.00000000 -0.13085518 2.000 + 4 0.00000000 0.00000000 2.53164513 2.000 + 5 0.00000000 -1.74858876 3.59125734 1.300 + 6 0.00000000 1.74858876 3.59125734 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.637 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 45.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 45.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516367435504 + -elcefc- energy = -13.351609360072 + -efcefc- energy = 0.419071960227 + -lambda- energy = 0.002873662906 + -solnrg- energy = -0.416169964341 + -allefc- energy = -0.835241924568 -0.838143920454 + -ecos - energy = 12.935439395731 + Alternative 2 + -atmefc- energy = 12.516367435504 + -elcefc- energy = -13.351609360072 + -solnrg- energy = -0.417620962284 + -allefc- energy = -0.835241924568 + -ecos - energy = 12.933988397788 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588729805 2.77D-03 8.90D-04 46.0 + Alternative 1 + -atmefc- energy = 12.516320629035 + -elcefc- energy = -13.351553114179 + -efcefc- energy = 0.419067176243 + -lambda- energy = 0.002873964274 + -solnrg- energy = -0.416165308901 + -allefc- energy = -0.835232485144 -0.838134352485 + -ecos - energy = 12.935387805277 + Alternative 2 + -atmefc- energy = 12.516320629035 + -elcefc- energy = -13.351553114179 + -solnrg- energy = -0.417616242572 + -allefc- energy = -0.835232485144 + -ecos - energy = 12.933936871607 + 2 -226.7588735610 2.52D-05 9.62D-06 46.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588735610 + (electrostatic) solvation energy = 226.7588735610 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873560971 + One-electron energy = -548.463530684567 + Two-electron energy = 203.922416136216 + Nuclear repulsion energy = 104.848304115774 + COSMO energy = 12.933936871607 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2450 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8644 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3358 + 15 -0.3221 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3797 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9223 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276364D+00 Symmetry=a1 + MO Center= -4.1D-32, -1.7D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296926 1 O s 20 0.296926 2 O s + 2 0.284499 1 O s 16 0.284499 2 O s + 30 0.239200 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165185D+00 Symmetry=b2 + MO Center= 9.1D-24, 2.5D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366574 1 O s 20 -0.366574 2 O s + 2 0.326447 1 O s 16 -0.326447 2 O s + 32 -0.224940 3 C py 1 -0.153458 1 O s + 15 0.153458 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644488D-01 Symmetry=a1 + MO Center= -1.5D-22, -3.7D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323023 4 C s 48 0.317295 4 C s + 33 0.217122 3 C pz 43 -0.179416 4 C s + 30 0.160660 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.270097D-01 Symmetry=a1 + MO Center= -8.5D-22, -1.0D-16, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271808 3 C s 47 -0.220010 4 C pz + 6 -0.211017 1 O s 20 -0.211017 2 O s + 4 0.201508 1 O py 18 -0.201508 2 O py + 48 -0.161268 4 C s 34 0.157059 3 C s + 8 0.153255 1 O py 22 -0.153255 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364076D-01 Symmetry=a1 + MO Center= 9.2D-20, 2.1D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330014 3 C pz 4 -0.265563 1 O py + 18 0.265563 2 O py 47 -0.258165 4 C pz + 8 -0.196212 1 O py 22 0.196212 2 O py + 51 -0.152443 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340769D-01 Symmetry=b2 + MO Center= -3.7D-33, -2.1D-17, 6.1D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285296 3 C py 46 0.235896 4 C py + 5 -0.226653 1 O pz 19 0.226653 2 O pz + 9 -0.174752 1 O pz 23 0.174752 2 O pz + 4 -0.171387 1 O py 18 -0.171387 2 O py + 50 0.153373 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875577D-01 Symmetry=b1 + MO Center= 1.2D-18, 4.2D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324108 1 O px 17 0.324108 2 O px + 31 0.289524 3 C px 7 0.245665 1 O px + 21 0.245665 2 O px 35 0.174838 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570993D-01 Symmetry=b2 + MO Center= -2.8D-33, 5.4D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313481 4 C py 58 -0.245316 5 H s + 60 0.245316 6 H s 32 -0.216767 3 C py + 4 0.203487 1 O py 18 0.203487 2 O py + 57 -0.201311 5 H s 59 0.201311 6 H s + 8 0.161236 1 O py 22 0.161236 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.421729D-01 Symmetry=a1 + MO Center= 2.6D-20, -1.7D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384573 1 O pz 19 0.384573 2 O pz + 9 0.338773 1 O pz 23 0.338773 2 O pz + 48 -0.272556 4 C s 47 0.231175 4 C pz + 33 -0.197738 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357501D-01 Symmetry=a2 + MO Center= 2.9D-21, 2.8D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428587 1 O px 17 -0.428587 2 O px + 7 0.391946 1 O px 21 -0.391946 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220733D-01 Symmetry=b2 + MO Center= 4.4D-23, 2.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315862 1 O py 5 -0.315523 1 O pz + 18 0.315862 2 O py 19 0.315523 2 O pz + 8 0.286004 1 O py 22 0.286004 2 O py + 9 -0.260007 1 O pz 23 0.260007 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.134866D-01 Symmetry=b1 + MO Center= -6.0D-18, -2.2D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555249 4 C px 45 0.442027 4 C px + 3 -0.189145 1 O px 7 -0.188667 1 O px + 17 -0.189145 2 O px 21 -0.188667 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347436D-01 Symmetry=a1 + MO Center= 4.3D-21, 6.8D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965942 4 C s 58 -1.561150 5 H s + 60 -1.561150 6 H s 51 0.956263 4 C pz + 37 0.242984 3 C pz 47 0.190534 4 C pz + 6 0.168423 1 O s 20 0.168423 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.536712D-01 Symmetry=b1 + MO Center= -2.7D-18, -1.2D-16, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912395 3 C px 49 -0.589546 4 C px + 31 0.497054 3 C px 7 -0.407042 1 O px + 21 -0.407042 2 O px 3 -0.233854 1 O px + 17 -0.233854 2 O px 45 -0.166134 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796503D-01 Symmetry=b2 + MO Center= -1.6D-23, -4.4D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894603 4 C py 58 1.903115 5 H s + 60 -1.903115 6 H s 36 -0.543782 3 C py + 46 0.328378 4 C py 6 -0.215203 1 O s + 20 0.215203 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381087D-01 Symmetry=a1 + MO Center= 6.5D-20, 4.2D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491419 3 C s 51 2.303962 4 C pz + 48 -1.940792 4 C s 6 -0.901959 1 O s + 20 -0.901959 2 O s 37 0.806950 3 C pz + 8 -0.521535 1 O py 22 0.521535 2 O py + 9 -0.349680 1 O pz 23 -0.349680 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480520D-01 Symmetry=a1 + MO Center= -3.5D-20, -8.9D-17, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.046568 3 C pz 48 -2.545721 4 C s + 51 1.829651 4 C pz 6 1.343342 1 O s + 20 1.343342 2 O s 8 0.836134 1 O py + 22 -0.836134 2 O py 33 0.284799 3 C pz + 30 0.242709 3 C s 34 -0.194367 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.076113D-01 Symmetry=b2 + MO Center= 6.2D-22, -2.6D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282893 3 C py 6 1.870506 1 O s + 20 -1.870506 2 O s 50 -1.339146 4 C py + 58 -0.814385 5 H s 60 0.814385 6 H s + 9 0.712206 1 O pz 23 -0.712206 2 O pz + 8 0.545368 1 O py 22 0.545368 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516318D-01 Symmetry=b1 + MO Center= -1.8D-20, -1.5D-17, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916549 3 C px 31 -0.760952 3 C px + 45 -0.719839 4 C px 49 0.457900 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223200D-01 Symmetry=a1 + MO Center= -9.2D-18, -1.9D-14, -3.8D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.397462 3 C pz 48 -1.396405 4 C s + 30 0.833559 3 C s 33 -0.522714 3 C pz + 34 -0.503666 3 C s 6 0.446582 1 O s + 20 0.446582 2 O s 47 0.391151 4 C pz + 51 -0.374158 4 C pz 57 0.287993 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353057D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.620942 3 C pz 34 0.879273 3 C s + 51 0.804344 4 C pz 33 -0.688509 3 C pz + 44 -0.676632 4 C s 30 -0.482041 3 C s + 57 -0.449883 5 H s 59 -0.449883 6 H s + 6 0.269899 1 O s 20 0.269899 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365946D-01 Symmetry=b1 + MO Center= 5.2D-18, -1.5D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209549 3 C px 49 -1.175934 4 C px + 45 0.851321 4 C px 31 -0.713041 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12513675 + + moments of inertia (a.u.) + ------------------ + 308.098079470885 0.000000000000 0.000000000000 + 0.000000000000 160.831383000502 0.000000000000 + 0.000000000000 0.000000000000 147.266696470382 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.614998 0.000000 -0.073043 + + 2 2 0 0 -21.022219 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.479559 0.000000 76.689437 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.267220 0.000000 93.675389 + + + Parallel integral file used 12 records with 0 large values + + Line search: + step= 1.00 grad=-1.9D-06 hess= 1.3D-06 energy= -226.758874 mode=downhill + new step= 0.72 predicted energy= -226.758874 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 + 2 o 8.0000 0.00000000 1.11119428 -0.71650390 + 3 c 6.0000 0.00000000 0.00000000 -0.06913240 + 4 c 6.0000 0.00000000 0.00000000 1.33974366 + 5 h 1.0000 0.00000000 -0.92534051 1.90044813 + 6 h 1.0000 0.00000000 0.92534051 1.90044813 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8521432216 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0746415523 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09985272 -1.35399604 1.720 + 2 0.00000000 2.09985272 -1.35399604 1.720 + 3 0.00000000 0.00000000 -0.13064129 2.000 + 4 0.00000000 0.00000000 2.53174841 2.000 + 5 0.00000000 -1.74864000 3.59132622 1.300 + 6 0.00000000 1.74864000 3.59132622 1.300 + number of -cosmo- surface points = 2303 + molecular surface = 88.447 angstrom**2 + molecular volume = 68.636 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 46.6s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 46.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.516507343578 + -elcefc- energy = -13.351759039375 + -efcefc- energy = 0.419076991134 + -lambda- energy = 0.002873983356 + -solnrg- energy = -0.416174704663 + -allefc- energy = -0.835251695797 -0.838153982268 + -ecos - energy = 12.935584334712 + Alternative 2 + -atmefc- energy = 12.516507343578 + -elcefc- energy = -13.351759039375 + -solnrg- energy = -0.417625847899 + -allefc- energy = -0.835251695797 + -ecos - energy = 12.934133191476 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 8 Max. records in file = 871348 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7588735167 7.75D-04 2.50D-04 47.3 + Alternative 1 + -atmefc- energy = 12.516515161824 + -elcefc- energy = -13.351768525874 + -efcefc- energy = 0.419077837649 + -lambda- energy = 0.002873916631 + -solnrg- energy = -0.416175526401 + -allefc- energy = -0.835253364050 -0.838155675299 + -ecos - energy = 12.935592999474 + Alternative 2 + -atmefc- energy = 12.516515161824 + -elcefc- energy = -13.351768525874 + -solnrg- energy = -0.417626682025 + -allefc- energy = -0.835253364050 + -ecos - energy = 12.934141843849 + 2 -226.7588735793 6.34D-06 1.61D-06 47.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7588735793 + (electrostatic) solvation energy = 226.7588735793 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.758873579338 + One-electron energy = -548.471769612164 + Two-electron energy = 203.926610967426 + Nuclear repulsion energy = 104.852143221550 + COSMO energy = 12.934141843849 + + Time for solution = 1.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4057 + 2 -20.4056 + 3 -11.2449 + 4 -11.0914 + 5 -1.2764 + 6 -1.1652 + 7 -0.8645 + 8 -0.6270 + 9 -0.5364 + 10 -0.5341 + 11 -0.4876 + 12 -0.4571 + 13 -0.3422 + 14 -0.3357 + 15 -0.3220 + 16 -0.2135 + 17 0.3347 + 18 0.3537 + 19 0.3796 + 20 0.5381 + 21 0.5481 + 22 0.6076 + 23 0.8516 + 24 0.9224 + 25 0.9353 + 26 0.9366 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.276397D+00 Symmetry=a1 + MO Center= -7.1D-22, -5.6D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296904 1 O s 20 0.296904 2 O s + 2 0.284495 1 O s 16 0.284495 2 O s + 30 0.239203 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.165152D+00 Symmetry=b2 + MO Center= 8.7D-24, 3.2D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366572 1 O s 20 -0.366572 2 O s + 2 0.326451 1 O s 16 -0.326451 2 O s + 32 -0.224945 3 C py 1 -0.153460 1 O s + 15 0.153460 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.644790D-01 Symmetry=a1 + MO Center= -8.5D-23, 1.6D-18, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323023 4 C s 48 0.317301 4 C s + 33 0.217150 3 C pz 43 -0.179417 4 C s + 30 0.160679 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.269988D-01 Symmetry=a1 + MO Center= -2.5D-22, -3.2D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271797 3 C s 47 -0.220032 4 C pz + 6 -0.210991 1 O s 20 -0.210991 2 O s + 4 0.201471 1 O py 18 -0.201471 2 O py + 48 -0.161308 4 C s 34 0.157022 3 C s + 8 0.153235 1 O py 22 -0.153235 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.364248D-01 Symmetry=a1 + MO Center= -7.5D-34, -5.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330007 3 C pz 4 -0.265608 1 O py + 18 0.265608 2 O py 47 -0.258164 4 C pz + 8 -0.196247 1 O py 22 0.196247 2 O py + 51 -0.152473 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.340733D-01 Symmetry=b2 + MO Center= 8.0D-25, 1.5D-16, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285263 3 C py 46 0.235961 4 C py + 5 -0.226655 1 O pz 19 0.226655 2 O pz + 9 -0.174746 1 O pz 23 0.174746 2 O pz + 4 -0.171299 1 O py 18 -0.171299 2 O py + 50 0.153401 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.875683D-01 Symmetry=b1 + MO Center= 1.2D-18, 2.5D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324099 1 O px 17 0.324099 2 O px + 31 0.289535 3 C px 7 0.245655 1 O px + 21 0.245655 2 O px 35 0.174831 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.570927D-01 Symmetry=b2 + MO Center= -2.8D-33, -1.5D-17, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313447 4 C py 58 -0.245296 5 H s + 60 0.245296 6 H s 32 -0.216813 3 C py + 4 0.203452 1 O py 18 0.203452 2 O py + 57 -0.201295 5 H s 59 0.201295 6 H s + 8 0.161203 1 O py 22 0.161203 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.422029D-01 Symmetry=a1 + MO Center= 3.0D-20, -3.0D-16, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384554 1 O pz 19 0.384554 2 O pz + 9 0.338761 1 O pz 23 0.338761 2 O pz + 48 -0.272520 4 C s 47 0.231152 4 C pz + 33 -0.197721 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.357205D-01 Symmetry=a2 + MO Center= 2.9D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428591 1 O px 17 -0.428591 2 O px + 7 0.391957 1 O px 21 -0.391957 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.220231D-01 Symmetry=b2 + MO Center= 4.4D-23, 7.6D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315989 1 O py 5 -0.315434 1 O pz + 18 0.315989 2 O py 19 0.315434 2 O pz + 8 0.286127 1 O py 22 0.286127 2 O py + 9 -0.259919 1 O pz 23 0.259919 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.135046D-01 Symmetry=b1 + MO Center= -6.0D-18, -1.1D-16, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555237 4 C px 45 0.442033 4 C px + 3 -0.189140 1 O px 7 -0.188665 1 O px + 17 -0.189140 2 O px 21 -0.188665 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.347326D-01 Symmetry=a1 + MO Center= 4.2D-21, -3.5D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965747 4 C s 58 -1.561097 5 H s + 60 -1.561097 6 H s 51 0.956279 4 C pz + 37 0.243087 3 C pz 47 0.190526 4 C pz + 6 0.168435 1 O s 20 0.168435 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.537075D-01 Symmetry=b1 + MO Center= -2.9D-18, -9.8D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912480 3 C px 49 -0.589613 4 C px + 31 0.497056 3 C px 7 -0.407085 1 O px + 21 -0.407085 2 O px 3 -0.233849 1 O px + 17 -0.233849 2 O px 45 -0.166136 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.796339D-01 Symmetry=b2 + MO Center= -1.6D-23, -1.3D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.894552 4 C py 58 1.903047 5 H s + 60 -1.903047 6 H s 36 -0.543606 3 C py + 46 0.328365 4 C py 6 -0.215107 1 O s + 20 0.215107 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.381204D-01 Symmetry=a1 + MO Center= 2.6D-24, 8.1D-17, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.491787 3 C s 51 2.305042 4 C pz + 48 -1.942274 4 C s 6 -0.901488 1 O s + 20 -0.901488 2 O s 37 0.808113 3 C pz + 8 -0.521020 1 O py 22 0.521020 2 O py + 9 -0.349887 1 O pz 23 -0.349887 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.480782D-01 Symmetry=a1 + MO Center= -5.7D-21, -6.7D-17, -3.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.047695 3 C pz 48 -2.545805 4 C s + 51 1.828936 4 C pz 6 1.344833 1 O s + 20 1.344833 2 O s 8 0.836710 1 O py + 22 -0.836710 2 O py 33 0.284671 3 C pz + 30 0.242865 3 C s 34 -0.197226 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.075702D-01 Symmetry=b2 + MO Center= 6.2D-22, -6.6D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.282169 3 C py 6 1.870038 1 O s + 20 -1.870038 2 O s 50 -1.339206 4 C py + 58 -0.814478 5 H s 60 0.814478 6 H s + 9 0.712311 1 O pz 23 -0.712311 2 O pz + 8 0.544995 1 O py 22 0.544995 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.516183D-01 Symmetry=b1 + MO Center= -1.4D-20, 4.6D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.916451 3 C px 31 -0.760856 3 C px + 45 -0.719929 4 C px 49 0.458005 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.223912D-01 Symmetry=a1 + MO Center= -9.3D-18, -1.9D-14, -3.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.395648 3 C pz 48 -1.397362 4 C s + 30 0.834023 3 C s 33 -0.521255 3 C pz + 34 -0.504106 3 C s 6 0.446312 1 O s + 20 0.446312 2 O s 47 0.391848 4 C pz + 51 -0.375247 4 C pz 57 0.288811 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.353196D-01 Symmetry=a1 + MO Center= 4.6D-17, 2.6D-15, 8.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.623981 3 C pz 34 0.878199 3 C s + 51 0.803556 4 C pz 33 -0.689168 3 C pz + 44 -0.676610 4 C s 30 -0.480770 3 C s + 57 -0.449396 5 H s 59 -0.449396 6 H s + 6 0.271107 1 O s 20 0.271107 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.365995D-01 Symmetry=b1 + MO Center= 5.2D-18, -8.4D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209707 3 C px 49 -1.175937 4 C px + 45 0.851235 4 C px 31 -0.713120 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12519419 + + moments of inertia (a.u.) + ------------------ + 308.075509764824 0.000000000000 0.000000000000 + 0.000000000000 160.856854115460 0.000000000000 + 0.000000000000 0.000000000000 147.218655649364 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.615665 0.000000 -0.074642 + + 2 2 0 0 -21.022007 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -28.477123 0.000000 76.665587 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.268249 0.000000 93.689036 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099853 -1.353996 0.000000 0.000159 -0.000020 + 2 o 0.000000 2.099853 -1.353996 0.000000 -0.000159 -0.000020 + 3 c 0.000000 0.000000 -0.130641 0.000000 0.000000 0.000071 + 4 c 0.000000 0.000000 2.531748 0.000000 0.000000 -0.000043 + 5 h 0.000000 -1.748640 3.591326 0.000000 -0.000012 0.000006 + 6 h 0.000000 1.748640 3.591326 0.000000 0.000012 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 0.17 | + ---------------------------------------- + | WALL | 0.12 | 0.17 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.00013 + 2 Stretch 2 3 1.28602 -0.00013 + 3 Stretch 3 4 1.40888 -0.00003 + 4 Stretch 4 5 1.08196 0.00001 + 5 Stretch 4 6 1.08196 0.00001 + 6 Bend 1 3 2 119.55064 -0.00008 + 7 Bend 1 3 4 120.22468 0.00004 + 8 Bend 2 3 4 120.22468 0.00004 + 9 Bend 3 4 5 121.21351 -0.00000 + 10 Bend 3 4 6 121.21351 -0.00000 + 11 Bend 5 4 6 117.57297 0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.00013 + 2 Stretch 2 3 1.28602 -0.00013 + 3 Stretch 3 4 1.40888 -0.00003 + 4 Stretch 4 5 1.08196 0.00001 + 5 Stretch 4 6 1.08196 0.00001 + 6 Bend 1 3 2 119.55064 -0.00008 + 7 Bend 1 3 4 120.22468 0.00004 + 8 Bend 2 3 4 120.22468 0.00004 + 9 Bend 3 4 5 121.21351 -0.00000 + 10 Bend 3 4 6 121.21351 -0.00000 + 11 Bend 5 4 6 117.57297 0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 + 2 o 8.0000 0.00000000 1.11119428 -0.71650390 + 3 c 6.0000 0.00000000 0.00000000 -0.06913240 + 4 c 6.0000 0.00000000 0.00000000 1.33974366 + 5 h 1.0000 0.00000000 -0.92534051 1.90044813 + 6 h 1.0000 0.00000000 0.92534051 1.90044813 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8521432216 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0746415523 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28602 -0.06882 + 2 Stretch 2 3 1.28602 -0.06882 + 3 Stretch 3 4 1.40888 0.08009 + 4 Stretch 4 5 1.08196 0.00936 + 5 Stretch 4 6 1.08196 0.00936 + 6 Bend 1 3 2 119.55064 8.17046 + 7 Bend 1 3 4 120.22468 -4.08523 + 8 Bend 2 3 4 120.22468 -4.08523 + 9 Bend 3 4 5 121.21351 1.07098 + 10 Bend 3 4 6 121.21351 1.07098 + 11 Bend 5 4 6 117.57297 -2.14195 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 c | 1 o | 2.43022 | 1.28602 + 3 c | 2 o | 2.43022 | 1.28602 + 4 c | 3 c | 2.66239 | 1.40888 + 5 h | 4 c | 2.04461 | 1.08196 + 6 h | 4 c | 2.04461 | 1.08196 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 o | 3 c | 2 o | 119.55 + 1 o | 3 c | 4 c | 120.22 + 2 o | 3 c | 4 c | 120.22 + 3 c | 4 c | 5 h | 121.21 + 3 c | 4 c | 6 h | 121.21 + 5 h | 4 c | 6 h | 117.57 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 29.3s wall: 29.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 25 33 + current total bytes 0 0 + maximum total bytes 4364216 43733960 + maximum total K-bytes 4365 43734 + maximum total M-bytes 5 44 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma, + M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, + M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 48.2s wall: 48.2s From c535b39b12f611537c6f88d1b8e2c408a242b63f Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Aug 2025 10:57:45 -0700 Subject: [PATCH 45/53] added cosmo_h2cco2_opt test --- travis/run_qas.sh | 1 + 1 file changed, 1 insertion(+) diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 1a723e995e..086737db77 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -124,6 +124,7 @@ fi fi if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2cco2_opt fi if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co From 07d3efc602808d58679ef5e267c8e5b45a041387 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Aug 2025 18:52:06 -0700 Subject: [PATCH 46/53] fix for flang compilation of gepol --- src/solvation/GNUmakefile | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile index 860df4dcfb..1e62056210 100644 --- a/src/solvation/GNUmakefile +++ b/src/solvation/GNUmakefile @@ -37,4 +37,7 @@ HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh include ../config/makefile.h include ../config/makelib.h + ifeq ($(FLANG_NEW),true) + FOPTIONS += -fno-automatic + endif #FDEBUG += -O0 From 399ce9df2cf09d2692bcca10e8eb04bf49152179 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Aug 2025 18:52:55 -0700 Subject: [PATCH 47/53] fix for flang & OpenMP --- src/geom/GNUmakefile | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile index fa75cad589..4af6f7d7d9 100644 --- a/src/geom/GNUmakefile +++ b/src/geom/GNUmakefile @@ -23,14 +23,11 @@ include ../config/makelib.h ifeq ($(_FC),pgf90) FOPTIONS += -Mnorecursive endif - ifeq ($(FC),gfortran) - ifdef USE_OPENMP - FOPTIONS += -fno-recursive -fno-openmp - endif - endif ifeq ($(_FC),gfortran) ifdef USE_OPENMP - FOPTIONS += -fno-recursive -fno-openmp + ifneq ($(FLANG_NEW),true) + FOPTIONS += -fno-recursive -fno-openmp + endif endif endif ifeq ($(FC),pathf90) From fcf2977bd0cf3a2e58e6ccab696013b801fdbe38 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 14:24:34 -0700 Subject: [PATCH 48/53] added size of large SES cavities --- src/solvation/cosmo_input.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index bc5bd22f51..a5d2697e25 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -395,8 +395,8 @@ c Valid values are: c - coarse: 60 triangles per sphere c - fine : 240 (default) c - xfine : 960 -c - huge : tbd -c - xxl : tbd +c - huge : 3840 +c - xxl :15360 c else if(inp_compare(.false.,'ndiv',field)) then if (.not.inp_a(token)) From 516b2f5a125e209b5b66bbe4b54bed0c47d164ae Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 14:26:10 -0700 Subject: [PATCH 49/53] KS model on when using SES cavity --- src/solvation/cosmo_input.F | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index a5d2697e25..4d9cfee4eb 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -378,6 +378,8 @@ c cosmo_cavity = COSMO_CAVITY_VDW else if (inp_compare(.false.,'ses',token)) then cosmo_cavity = COSMO_CAVITY_SES +c use KS model by default when using SES cavity + do_cosmo_model=DO_COSMO_KS else write(luout,*)"invalid option for CAVITY, valid options are:" write(luout,*)"- VDW for a van der Waals cavity" From 0c20073f74b595437c091ad17d548e761c7078ab Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 14:32:53 -0700 Subject: [PATCH 50/53] do not correct potential by default this ensures back compatibility but we might want to revise it in later releases --- src/solvation/cosmo_initialize.F | 2 +- src/solvation/cosmo_input.F | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index f14449020a..03d09481e0 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -259,7 +259,7 @@ c D cosmo_cavity = COSMO_CAVITY_VDW cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations - cosmo_ptcor = .true. ! correct potentials in case of outlying charge corrections + cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections minbem =2 maxbem =4 ! used in Klamt-Schuurmann model but not in ! York-Karplus model diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 4d9cfee4eb..72b9def725 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -572,7 +572,7 @@ c c --- no_potcor flag: for debugging purposes, disable the potential c correction associated with charge corrections c - else if(inp_compare(.false.,'no_potcor',field)) then + else if(inp_compare(.false.,'potcorr',field)) then cosmo_ptcor=.false. if (.not. $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) From 4575d56b9424cc09f8957af0e8b487a82f7103da Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 14:59:41 -0700 Subject: [PATCH 51/53] fix for cosmo_model --- src/solvation/cosmo_initialize.F | 6 +++--- src/solvation/cosmo_input.F | 3 +++ 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 03d09481e0..8cbebadc51 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -251,7 +251,6 @@ c if(.not.ma_pop_stack(l_costag)) call & errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR) c - do_cosmo_model = DO_COSMO_YK if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) D dielec =78.4d0 ! default water dielectric cosmo_cavity = COSMO_CAVITY_VDW @@ -289,8 +288,9 @@ c c status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo) status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv) - status = rtdb_get(rtdb,'cosmo:do_cosmo_model',mt_int,1, - + do_cosmo_model) + if(.not.rtdb_get(rtdb,'cosmo:do_cosmo_model',mt_int,1, + + do_cosmo_model)) + C do_cosmo_model=DO_COSMO_YK if (do_cosmo_model.eq.DO_COSMO_KS) then cosmo_sccor = COSMO_SCCOR_SCALE cosmo_screen = COSMO_SCREEN_KS diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 72b9def725..20ad7323bc 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -390,6 +390,9 @@ c use KS model by default when using SES cavity endif if (.not. rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) + if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, + C do_cosmo_model)) + $ call errquit('cosmo_input: rtdb put failed',912, RTDB_ERR) c c --- ndiv: specifies the division level for the triangles on c --- sphere surface when a SES cavity is used. From 5db4f484656d16daf238fc06a6376c469694a8e6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 15:04:55 -0700 Subject: [PATCH 52/53] fix potcorr keyword set potcorr=t when using SES --- src/solvation/cosmo_initialize.F | 4 ++-- src/solvation/cosmo_input.F | 9 +++++++-- 2 files changed, 9 insertions(+), 4 deletions(-) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 8cbebadc51..aa5d218e67 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -258,7 +258,6 @@ c D cosmo_cavity = COSMO_CAVITY_VDW cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations - cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections minbem =2 maxbem =4 ! used in Klamt-Schuurmann model but not in ! York-Karplus model @@ -300,7 +299,8 @@ c endif status = rtdb_get(rtdb,'cosmo:screen',mt_int,1,cosmo_screen) status = rtdb_get(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor) - status = rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor) + if(.not.rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) + I cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections status = rtdb_get(rtdb,'cosmo:minbem',mt_int,1,minbem) status = rtdb_get(rtdb,'cosmo:maxbem',mt_int,1,maxbem) status = rtdb_get(rtdb,'cosmo:ificos',mt_int,1,ificos) diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 20ad7323bc..78685b41a9 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -380,6 +380,8 @@ c cosmo_cavity = COSMO_CAVITY_SES c use KS model by default when using SES cavity do_cosmo_model=DO_COSMO_KS +c correct potential when using SES + cosmo_ptcor=.true. else write(luout,*)"invalid option for CAVITY, valid options are:" write(luout,*)"- VDW for a van der Waals cavity" @@ -393,6 +395,9 @@ c use KS model by default when using SES cavity if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1, C do_cosmo_model)) $ call errquit('cosmo_input: rtdb put failed',912, RTDB_ERR) + if (.not. + $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) + $ call errquit('cosmo_input: rtdb put failed',913, RTDB_ERR) c c --- ndiv: specifies the division level for the triangles on c --- sphere surface when a SES cavity is used. @@ -572,11 +577,11 @@ c if (.not. rtdb_put(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) c -c --- no_potcor flag: for debugging purposes, disable the potential +c --- potcorr flag: use the potential c correction associated with charge corrections c else if(inp_compare(.false.,'potcorr',field)) then - cosmo_ptcor=.false. + cosmo_ptcor=.true. if (.not. $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR) From b6dd5bb7ac4369c187d09711ada65ee0323b1fdd Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 26 Aug 2025 17:48:53 -0700 Subject: [PATCH 53/53] potcorr [true|false] --- QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw | 3 +- .../cosmo_h2cco2_opt/cosmo_h2cco2_opt.out | 14384 ++++++++-------- QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw | 4 - src/solvation/cosmo_input.F | 2 +- 4 files changed, 6840 insertions(+), 7553 deletions(-) diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw index 3103a47ae7..c4dcfe90cb 100644 --- a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw @@ -20,6 +20,7 @@ end title "new potential" cosmo +potcorr true ificos 1 ; minbem 3 do_gasphase f end @@ -44,7 +45,7 @@ geometry end cosmo - no_potcor +potcorr false do_gasphase f ificos 1 ; minbem 3 print cosmo_energies diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out index 8e66ad1bcd..6bb5363810 100644 --- a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out +++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out @@ -1,5 +1,5 @@ argument 1 = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw - NWChem w/ OpenMP: maximum threads = 2 + NWChem w/ OpenMP: maximum threads = 1 @@ -26,6 +26,7 @@ end title "new potential" cosmo +potcorr true ificos 1 ; minbem 3 do_gasphase f end @@ -50,7 +51,7 @@ geometry end cosmo - no_potcor +potcorr false do_gasphase f ificos 1 ; minbem 3 print cosmo_energies @@ -126,19 +127,19 @@ task scf optimize ignore hostname = mica program = /data/edo/nwchem/nwchem-ses-pull//bin/LINUX64/nwchem - date = Thu Aug 21 10:32:37 2025 + date = Tue Aug 26 17:46:21 2025 - compiled = Thu_Aug_21_10:32:10_2025 + compiled = Tue_Aug_26_17:36:29_2025 source = /data/edo/nwchem/nwchem-ses-pull/ nwchem branch = 7.2.3 - nwchem revision = v7.2.0-beta1-1525-g5af544b22b + nwchem revision = v7.2.0-beta1-1543-gc535b39b12 ga revision = 5.9.2 use scalapack = T input = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw prefix = cosmo_h2cco2_opt. data base = ./cosmo_h2cco2_opt.db status = startup - nproc = 3 + nproc = 4 time left = -1s @@ -146,8 +147,8 @@ task scf optimize ignore Memory information ------------------ - heap = 26214400 doubles = 200.0 Mbytes - stack = 26214397 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) total = 104857597 doubles = 800.0 Mbytes verify = yes @@ -176,8 +177,8 @@ task scf optimize ignore ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. Geometry "geometry" -> "" @@ -208,7 +209,7 @@ task scf optimize ignore ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -318,7 +319,7 @@ task scf optimize ignore new potential - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -387,7 +388,7 @@ task scf optimize ignore ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -638,13 +639,13 @@ task scf optimize ignore 21 a1 22 b2 23 b1 24 a1 25 a1 26 b2 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871350 + Max. records in memory = 7 Max. records in file = 652797 No. of bits per label = 8 No. of bits per value = 64 @@ -655,41 +656,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25680056 + Heap Space remaining (MW): 25.75 25745588 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.4551368347 -3.30D+02 2.93D-02 2.30D+00 0.6 - d= 0,ls=0.0,diis 2 -226.6950402128 -2.40D-01 5.62D-03 4.06D-01 0.8 - d= 0,ls=0.0,diis 3 -226.7411599443 -4.61D-02 2.00D-03 5.73D-03 1.0 - d= 0,ls=0.0,diis 4 -226.7421582964 -9.98D-04 6.62D-04 1.10D-03 1.2 - d= 0,ls=0.0,diis 5 -226.7423181252 -1.60D-04 1.52D-04 4.38D-05 1.3 + d= 0,ls=0.0,diis 1 -226.4551368346 -3.30D+02 2.93D-02 2.30D+00 0.7 + d= 0,ls=0.0,diis 2 -226.6950402127 -2.40D-01 5.62D-03 4.06D-01 1.0 + d= 0,ls=0.0,diis 3 -226.7411599442 -4.61D-02 2.00D-03 5.73D-03 1.3 + d= 0,ls=0.0,diis 4 -226.7421582963 -9.98D-04 6.62D-04 1.10D-03 1.6 + d= 0,ls=0.0,diis 5 -226.7423181251 -1.60D-04 1.52D-04 4.38D-05 2.0 Resetting Diis - d= 0,ls=0.0,diis 6 -226.7423283405 -1.02D-05 5.26D-05 4.95D-06 1.5 - d= 0,ls=0.0,diis 7 -226.7423299847 -1.64D-06 1.43D-05 5.48D-07 1.7 - d= 0,ls=0.0,diis 8 -226.7423301581 -1.73D-07 7.77D-06 1.05D-07 1.9 + d= 0,ls=0.0,diis 6 -226.7423283404 -1.02D-05 5.26D-05 4.95D-06 2.3 + d= 0,ls=0.0,diis 7 -226.7423299847 -1.64D-06 1.43D-05 5.48D-07 2.6 + d= 0,ls=0.0,diis 8 -226.7423301580 -1.73D-07 7.77D-06 1.05D-07 2.9 - Total DFT energy = -226.742330158088 - One electron energy = -545.842929434352 - Coulomb energy = 230.881316519311 - Exchange-Corr. energy = -28.143477483503 + Total DFT energy = -226.742330158020 + One electron energy = -545.842929434242 + Coulomb energy = 230.881316519271 + Exchange-Corr. energy = -28.143477483501 Nuclear repulsion energy = 103.373258155412 - COSMO energy = 12.989502085044 + COSMO energy = 12.989502085040 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.7s + Total iterative time = 2.5s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.742330158088 + sol phase energy = -226.742330158020 Occupations of the irreducible representations ---------------------------------------------- @@ -706,31 +707,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.039568D+01 Symmetry=b2 - MO Center= -4.4D-48, -7.2D-17, -7.5D-01, r^2= 1.3D+00 + MO Center= -2.2D-32, -1.7D-15, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704210 1 O s 15 -0.704210 2 O s Vector 2 Occ=2.000000D+00 E=-2.039562D+01 Symmetry=a1 - MO Center= -1.2D-37, -8.9D-18, -7.5D-01, r^2= 1.3D+00 + MO Center= 4.9D-37, 1.8D-15, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704201 1 O s 15 0.704201 2 O s Vector 3 Occ=2.000000D+00 E=-1.124005D+01 Symmetry=a1 - MO Center= -1.9D-17, -3.6D-20, 1.7D-02, r^2= 2.7D-02 + MO Center= 4.6D-18, -3.5D-17, 1.7D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996204 3 C s Vector 4 Occ=2.000000D+00 E=-1.110185D+01 Symmetry=a1 - MO Center= 1.3D-17, -1.5D-17, 1.3D+00, r^2= 2.7D-02 + MO Center= 1.0D-17, 1.6D-17, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996008 4 C s Vector 5 Occ=2.000000D+00 E=-1.232359D+00 Symmetry=a1 - MO Center= 1.1D-15, -1.1D-15, -5.2D-01, r^2= 1.3D+00 + MO Center= -1.1D-32, -1.1D-16, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.308851 1 O s 20 0.308851 2 O s @@ -740,7 +741,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.078036 3 C pz 34 0.078118 3 C s Vector 6 Occ=2.000000D+00 E=-1.121219D+00 Symmetry=b2 - MO Center= -1.6D-20, 1.6D-16, -6.1D-01, r^2= 1.6D+00 + MO Center= -5.5D-20, -5.1D-17, -6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.382667 1 O s 20 -0.382667 2 O s @@ -750,7 +751,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.037534 2 O pz 4 0.032768 1 O py Vector 7 Occ=2.000000D+00 E=-9.034155D-01 Symmetry=a1 - MO Center= -7.6D-16, 8.5D-16, 8.7D-01, r^2= 1.4D+00 + MO Center= -6.4D-33, -9.1D-17, 8.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323914 4 C s 48 0.309670 4 C s @@ -760,7 +761,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.109851 2 O s 57 0.108376 5 H s Vector 8 Occ=2.000000D+00 E=-6.276805D-01 Symmetry=a1 - MO Center= -2.8D-16, 7.5D-15, 6.6D-01, r^2= 2.8D+00 + MO Center= -3.7D-16, -1.2D-15, 6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.281075 4 C pz 30 0.268408 3 C s @@ -770,7 +771,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.145006 1 O py 18 -0.145006 2 O py Vector 9 Occ=2.000000D+00 E=-5.378821D-01 Symmetry=b2 - MO Center= -2.6D-17, 1.1D-13, 8.0D-01, r^2= 2.6D+00 + MO Center= 2.0D-17, -4.5D-14, 8.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.334233 4 C py 32 0.215107 3 C py @@ -780,7 +781,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.150966 6 H s 9 -0.128634 1 O pz Vector 10 Occ=2.000000D+00 E=-5.233133D-01 Symmetry=a1 - MO Center= -1.5D-16, -1.3D-13, -4.7D-02, r^2= 2.5D+00 + MO Center= 1.1D-15, 5.4D-14, -4.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.341088 3 C pz 4 -0.290682 1 O py @@ -790,7 +791,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.143598 2 O s 57 -0.091889 5 H s Vector 11 Occ=2.000000D+00 E=-4.649367D-01 Symmetry=b1 - MO Center= -1.6D-15, 1.6D-15, -3.1D-01, r^2= 1.8D+00 + MO Center= -2.0D-15, 2.0D-15, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310604 1 O px 17 0.310604 2 O px @@ -799,7 +800,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.156176 4 C px 49 0.116625 4 C px Vector 12 Occ=2.000000D+00 E=-4.362295D-01 Symmetry=b2 - MO Center= 1.8D-16, 1.4D-14, 1.3D-01, r^2= 3.0D+00 + MO Center= -1.4D-16, -7.8D-16, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.287798 3 C py 46 -0.232344 4 C py @@ -809,7 +810,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.186949 1 O pz 23 0.186949 2 O pz Vector 13 Occ=2.000000D+00 E=-3.480559D-01 Symmetry=a1 - MO Center= 3.7D-17, 1.6D-15, -5.6D-01, r^2= 2.1D+00 + MO Center= 1.9D-16, 3.9D-15, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.386191 1 O pz 19 0.386191 2 O pz @@ -819,7 +820,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 0.106788 4 C pz 4 -0.096789 1 O py Vector 14 Occ=2.000000D+00 E=-3.212514D-01 Symmetry=a2 - MO Center= -1.6D-16, -1.7D-15, -7.3D-01, r^2= 1.9D+00 + MO Center= 4.3D-16, 5.0D-15, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427674 1 O px 17 -0.427674 2 O px @@ -827,7 +828,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.035551 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.007855D-01 Symmetry=b2 - MO Center= -1.2D-24, -5.9D-15, -6.7D-01, r^2= 2.0D+00 + MO Center= -1.0D-16, -9.1D-15, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.349977 1 O py 18 0.349977 2 O py @@ -837,7 +838,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.122911 3 C py 6 0.069040 1 O s Vector 16 Occ=2.000000D+00 E=-2.333132D-01 Symmetry=b1 - MO Center= 1.3D-15, -6.5D-17, 7.6D-01, r^2= 2.2D+00 + MO Center= -3.9D-17, -7.5D-15, 7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.505468 4 C px 45 0.425210 4 C px @@ -847,7 +848,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.041003 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.321727D-01 Symmetry=a1 - MO Center= 1.5D-15, -2.4D-14, 1.9D+00, r^2= 3.3D+00 + MO Center= 9.2D-18, -3.2D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.930442 4 C s 58 -1.569288 5 H s @@ -857,7 +858,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.121322 4 C s 44 0.095206 4 C s Vector 18 Occ=0.000000D+00 E= 3.425101D-01 Symmetry=b1 - MO Center= -1.0D-15, 1.2D-15, 2.7D-01, r^2= 2.2D+00 + MO Center= 3.1D-16, 1.3D-15, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.900931 3 C px 49 -0.680029 4 C px @@ -867,7 +868,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.038096 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.658037D-01 Symmetry=b2 - MO Center= -2.8D-22, 2.4D-14, 1.9D+00, r^2= 3.4D+00 + MO Center= 9.3D-18, -2.2D-15, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.901186 5 H s 60 -1.901186 6 H s @@ -877,7 +878,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.082192 1 O pz 19 -0.082192 2 O pz Vector 20 Occ=0.000000D+00 E= 5.364176D-01 Symmetry=a1 - MO Center= 1.2D-16, -9.9D-15, 9.9D-01, r^2= 3.3D+00 + MO Center= 3.4D-16, -4.8D-15, 9.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.617387 3 C s 51 2.461608 4 C pz @@ -887,7 +888,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.374727 1 O pz 23 -0.374727 2 O pz Vector 21 Occ=0.000000D+00 E= 5.534956D-01 Symmetry=a1 - MO Center= 1.4D-16, -7.6D-14, 2.0D-01, r^2= 3.9D+00 + MO Center= 3.3D-16, 4.0D-14, 2.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.260583 3 C pz 48 -3.109169 4 C s @@ -897,7 +898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.296143 3 C pz 30 0.255845 3 C s Vector 22 Occ=0.000000D+00 E= 5.815799D-01 Symmetry=b2 - MO Center= 4.9D-30, 8.1D-14, 3.0D-01, r^2= 3.4D+00 + MO Center= 2.2D-17, -3.6D-14, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.824012 3 C py 50 -1.522248 4 C py @@ -907,7 +908,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.465835 1 O py 22 0.465835 2 O py Vector 23 Occ=0.000000D+00 E= 8.394653D-01 Symmetry=b1 - MO Center= 2.8D-15, 2.2D-17, 7.7D-01, r^2= 2.2D+00 + MO Center= -1.0D-17, 1.3D-18, 7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.829710 4 C px 35 -0.718727 3 C px @@ -917,7 +918,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.053387 3 C d 1 55 0.047570 4 C d 1 Vector 24 Occ=0.000000D+00 E= 8.870898D-01 Symmetry=a1 - MO Center= 1.0D-15, 3.1D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= 1.3D-15, 2.5D-14, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.884430 3 C pz 48 -1.591999 4 C s @@ -927,7 +928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.235442 1 O py 22 -0.235442 2 O py Vector 25 Occ=0.000000D+00 E= 9.297184D-01 Symmetry=a1 - MO Center= -2.5D-15, 1.9D-13, 7.3D-01, r^2= 2.4D+00 + MO Center= 8.7D-17, 1.0D-13, 7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.019505 3 C pz 34 1.088852 3 C s @@ -937,7 +938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 -0.389280 6 H s 33 -0.376005 3 C pz Vector 26 Occ=0.000000D+00 E= 9.312822D-01 Symmetry=b2 - MO Center= 4.0D-21, -2.1D-13, 1.1D-01, r^2= 1.9D+00 + MO Center= -4.3D-17, -1.2D-13, 1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.269746 3 C py 32 -1.015781 3 C py @@ -947,7 +948,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.214772 2 O py 46 -0.188408 4 C py Vector 27 Occ=0.000000D+00 E= 9.520818D-01 Symmetry=b1 - MO Center= -9.6D-16, 5.8D-16, 6.3D-01, r^2= 2.5D+00 + MO Center= -2.7D-15, 4.1D-16, 6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.363839 3 C px 49 -1.125931 4 C px @@ -957,7 +958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.059916 3 C d 1 10 -0.038363 1 O d -2 Vector 28 Occ=0.000000D+00 E= 1.019833D+00 Symmetry=a1 - MO Center= -1.0D-16, 3.7D-15, 6.1D-01, r^2= 1.9D+00 + MO Center= 1.4D-15, 4.4D-15, 6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.726399 4 C s 34 -1.464233 3 C s @@ -967,7 +968,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.159399 1 O py 22 0.159399 2 O py Vector 29 Occ=0.000000D+00 E= 1.141513D+00 Symmetry=b2 - MO Center= -2.0D-21, -2.0D-15, 2.3D-01, r^2= 4.1D+00 + MO Center= -5.2D-17, 3.2D-15, 2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 3.280648 4 C py 36 -2.667039 3 C py @@ -977,7 +978,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 0.655566 2 O pz 8 -0.531256 1 O py Vector 30 Occ=0.000000D+00 E= 1.236809D+00 Symmetry=b2 - MO Center= -4.4D-21, 2.5D-14, 8.1D-01, r^2= 3.7D+00 + MO Center= 2.2D-18, -6.1D-15, 8.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.808036 4 C py 58 1.337057 5 H s @@ -987,7 +988,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.429749 2 O py 32 0.318173 3 C py Vector 31 Occ=0.000000D+00 E= 1.271864D+00 Symmetry=a1 - MO Center= -1.4D-16, 1.0D-14, 4.3D-01, r^2= 4.1D+00 + MO Center= 9.1D-17, 1.8D-14, 4.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.598631 4 C s 44 -0.975140 4 C s @@ -997,7 +998,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.457687 2 O py 47 -0.442798 4 C pz Vector 32 Occ=0.000000D+00 E= 1.294492D+00 Symmetry=a1 - MO Center= 8.4D-18, -2.6D-14, 4.9D-01, r^2= 3.9D+00 + MO Center= 1.3D-16, -9.5D-16, 4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.592264 3 C s 51 1.415032 4 C pz @@ -1007,7 +1008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.496898 5 H s 59 0.496898 6 H s Vector 33 Occ=0.000000D+00 E= 1.346054D+00 Symmetry=a2 - MO Center= -2.6D-17, 2.1D-14, -7.4D-01, r^2= 2.5D+00 + MO Center= -1.9D-18, -2.0D-14, -7.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.762955 1 O px 21 0.762955 2 O px @@ -1016,7 +1017,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.041694 2 O d -2 Vector 34 Occ=0.000000D+00 E= 1.351135D+00 Symmetry=a1 - MO Center= 6.2D-16, 6.4D-15, -3.4D-01, r^2= 3.0D+00 + MO Center= -1.5D-16, -5.7D-15, -3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.956117 4 C s 34 -2.675662 3 C s @@ -1026,7 +1027,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.462529 1 O pz 19 0.462529 2 O pz Vector 35 Occ=0.000000D+00 E= 1.406538D+00 Symmetry=b1 - MO Center= -5.6D-16, -2.1D-14, -7.3D-01, r^2= 2.7D+00 + MO Center= 8.8D-17, 2.0D-14, -7.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.945467 1 O px 21 0.945467 2 O px @@ -1036,7 +1037,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.045242 1 O d 1 27 0.045242 2 O d 1 Vector 36 Occ=0.000000D+00 E= 1.444395D+00 Symmetry=b2 - MO Center= 1.5D-17, 5.3D-14, -5.3D-01, r^2= 3.2D+00 + MO Center= -1.8D-17, 5.3D-14, -5.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.430817 3 C py 50 -0.773923 4 C py @@ -1046,7 +1047,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.498840 1 O s 20 -0.498840 2 O s Vector 37 Occ=0.000000D+00 E= 1.470205D+00 Symmetry=a1 - MO Center= -2.9D-17, -5.0D-14, 3.1D-01, r^2= 3.4D+00 + MO Center= -6.7D-17, -6.1D-14, 3.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 6.488650 4 C s 34 -5.477809 3 C s @@ -1056,7 +1057,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.500439 5 H s 60 -0.500439 6 H s Vector 38 Occ=0.000000D+00 E= 1.501164D+00 Symmetry=b2 - MO Center= 6.8D-18, -1.4D-14, 1.7D-01, r^2= 3.4D+00 + MO Center= -3.1D-17, -4.6D-15, 1.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.917681 4 C py 36 -1.330098 3 C py @@ -1066,7 +1067,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.460393 5 H s 60 -0.460393 6 H s Vector 39 Occ=0.000000D+00 E= 1.747595D+00 Symmetry=b1 - MO Center= -1.1D-16, 1.3D-13, 2.7D-01, r^2= 1.6D+00 + MO Center= -1.9D-16, 1.3D-13, 2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.585887 3 C d 1 55 -0.474310 4 C d 1 @@ -1076,7 +1077,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.096312 4 C px Vector 40 Occ=0.000000D+00 E= 1.778756D+00 Symmetry=a2 - MO Center= -1.8D-21, -9.2D-14, -1.6D-01, r^2= 1.5D+00 + MO Center= -1.8D-21, -8.6D-14, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.625765 3 C d -2 52 0.314806 4 C d -2 @@ -1086,7 +1087,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.030601 1 O px 17 -0.030601 2 O px Vector 41 Occ=0.000000D+00 E= 1.918065D+00 Symmetry=a1 - MO Center= -6.3D-17, 1.1D-15, -4.0D-01, r^2= 2.3D+00 + MO Center= -2.2D-17, -3.0D-15, -4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.882199 3 C pz 6 2.231359 1 O s @@ -1096,7 +1097,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.891101 2 O py 30 -0.341815 3 C s Vector 42 Occ=0.000000D+00 E= 2.082110D+00 Symmetry=a2 - MO Center= -1.5D-21, 8.4D-15, 1.1D+00, r^2= 1.2D+00 + MO Center= -7.2D-22, 1.2D-14, 1.1D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.931985 4 C d -2 13 -0.173331 1 O d 1 @@ -1106,7 +1107,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.040376 1 O px 21 -0.040376 2 O px Vector 43 Occ=0.000000D+00 E= 2.185368D+00 Symmetry=a1 - MO Center= -8.2D-17, 1.3D-13, -2.3D-01, r^2= 1.9D+00 + MO Center= 9.6D-17, 1.2D-13, -2.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -2.359700 4 C s 37 2.231362 3 C pz @@ -1116,7 +1117,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.409703 3 C d 0 9 -0.403450 1 O pz Vector 44 Occ=0.000000D+00 E= 2.200161D+00 Symmetry=b2 - MO Center= 1.1D-19, -5.0D-14, -4.0D-01, r^2= 2.3D+00 + MO Center= -4.8D-18, -4.2D-14, -4.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.777909 3 C py 6 2.296626 1 O s @@ -1126,7 +1127,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.485239 3 C d -1 58 -0.424638 5 H s Vector 45 Occ=0.000000D+00 E= 2.219276D+00 Symmetry=b1 - MO Center= -5.3D-19, 9.6D-13, -5.5D-01, r^2= 2.1D+00 + MO Center= 1.1D-17, 9.3D-13, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.596966 1 O d 1 27 0.596966 2 O d 1 @@ -1136,7 +1137,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.030880 3 C d 1 3 0.028193 1 O px Vector 46 Occ=0.000000D+00 E= 2.234721D+00 Symmetry=b2 - MO Center= -6.2D-19, 6.3D-13, -5.8D-01, r^2= 2.3D+00 + MO Center= -7.5D-17, 5.9D-13, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.328009 3 C py 6 1.851116 1 O s @@ -1146,7 +1147,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.506362 1 O d 0 26 0.506362 2 O d 0 Vector 47 Occ=0.000000D+00 E= 2.255299D+00 Symmetry=a1 - MO Center= 2.0D-17, -5.6D-13, -3.7D-01, r^2= 2.0D+00 + MO Center= -3.2D-17, -5.1D-13, -3.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.021681 3 C pz 6 1.873858 1 O s @@ -1156,7 +1157,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 -0.563256 1 O s 16 -0.563256 2 O s Vector 48 Occ=0.000000D+00 E= 2.258580D+00 Symmetry=a2 - MO Center= -2.7D-22, -9.7D-13, -7.6D-01, r^2= 1.8D+00 + MO Center= -3.5D-22, -9.5D-13, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.515310 1 O d -2 24 0.515310 2 O d -2 @@ -1165,7 +1166,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048238 1 O px 17 0.048238 2 O px Vector 49 Occ=0.000000D+00 E= 2.438918D+00 Symmetry=a1 - MO Center= -8.0D-17, 5.9D-14, 3.7D-01, r^2= 2.1D+00 + MO Center= 7.6D-17, 6.8D-14, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.646649 4 C s 56 -0.628508 4 C d 2 @@ -1175,7 +1176,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.293144 3 C d 2 47 0.286143 4 C pz Vector 50 Occ=0.000000D+00 E= 2.446942D+00 Symmetry=b2 - MO Center= 5.1D-18, -1.5D-13, 7.5D-02, r^2= 2.1D+00 + MO Center= -1.9D-17, -1.5D-13, 7.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.544728 4 C d -1 50 0.505735 4 C py @@ -1185,7 +1186,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.437077 2 O s 8 -0.342469 1 O py Vector 51 Occ=0.000000D+00 E= 2.507862D+00 Symmetry=b1 - MO Center= 2.0D-21, -6.4D-15, 1.1D-01, r^2= 2.3D+00 + MO Center= -1.6D-20, -1.1D-14, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.707605 4 C d 1 35 -0.595230 3 C px @@ -1195,7 +1196,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 0.315604 4 C px 31 -0.275016 3 C px Vector 52 Occ=0.000000D+00 E= 2.522189D+00 Symmetry=b2 - MO Center= -3.1D-22, -4.0D-14, -4.0D-02, r^2= 2.7D+00 + MO Center= 1.2D-18, -3.5D-14, -4.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.132099 3 C py 50 -1.437323 4 C py @@ -1205,7 +1206,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.480021 4 C d -1 14 0.423383 1 O d 2 Vector 53 Occ=0.000000D+00 E= 2.675505D+00 Symmetry=a1 - MO Center= 3.8D-17, -9.6D-15, 8.7D-01, r^2= 1.5D+00 + MO Center= -6.5D-17, -9.7D-15, 8.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.701992 4 C d 2 30 -0.634514 3 C s @@ -1215,7 +1216,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 -0.369946 3 C d 2 51 -0.314851 4 C pz Vector 54 Occ=0.000000D+00 E= 2.886748D+00 Symmetry=a1 - MO Center= -1.7D-17, -7.8D-15, 4.6D-01, r^2= 2.0D+00 + MO Center= -1.7D-17, -8.6D-15, 4.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 3.458917 4 C s 34 -2.510572 3 C s @@ -1225,7 +1226,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 0.462294 3 C d 2 8 -0.443421 1 O py Vector 55 Occ=0.000000D+00 E= 2.959740D+00 Symmetry=a2 - MO Center= 4.3D-26, -4.0D-14, -3.2D-01, r^2= 1.6D+00 + MO Center= 1.5D-25, -3.7D-14, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.931173 3 C d -2 10 0.459593 1 O d -2 @@ -1234,7 +1235,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.217061 2 O px 52 -0.193534 4 C d -2 Vector 56 Occ=0.000000D+00 E= 3.019143D+00 Symmetry=b1 - MO Center= -8.2D-18, 8.2D-15, 7.2D-02, r^2= 1.7D+00 + MO Center= 2.4D-17, 8.2D-15, 7.2D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.985973 3 C d 1 55 0.632607 4 C d 1 @@ -1244,7 +1245,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 0.120071 2 O d 1 35 0.112398 3 C px Vector 57 Occ=0.000000D+00 E= 3.143706D+00 Symmetry=b2 - MO Center= -7.0D-22, 8.7D-14, -8.5D-02, r^2= 2.2D+00 + MO Center= 6.6D-20, 6.3D-14, -8.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.002646 1 O s 20 -2.002646 2 O s @@ -1254,7 +1255,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.725625 1 O py 22 0.725625 2 O py Vector 58 Occ=0.000000D+00 E= 3.282150D+00 Symmetry=a1 - MO Center= -1.9D-17, -1.8D-13, -5.0D-01, r^2= 2.1D+00 + MO Center= 3.2D-19, -1.7D-13, -5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.682126 3 C s 6 -1.911655 1 O s @@ -1264,7 +1265,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.699983 2 O d -1 48 -0.674281 4 C s Vector 59 Occ=0.000000D+00 E= 3.506691D+00 Symmetry=a1 - MO Center= 2.7D-18, 2.2D-14, -5.1D-02, r^2= 1.6D+00 + MO Center= -5.4D-19, 2.1D-14, -5.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.186861 3 C d 0 54 -0.680595 4 C d 0 @@ -1274,7 +1275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.437622 2 O d 0 11 0.368195 1 O d -1 Vector 60 Occ=0.000000D+00 E= 3.531724D+00 Symmetry=b2 - MO Center= -2.5D-23, 5.2D-14, -1.6D-02, r^2= 2.1D+00 + MO Center= 4.4D-21, 6.4D-14, -1.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.577247 1 O s 20 -1.577247 2 O s @@ -1290,9 +1291,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 315.279729958951 0.000000000000 0.000000000000 + 315.279729958950 0.000000000000 0.000000000000 0.000000000000 166.017486378855 0.000000000000 - 0.000000000000 0.000000000000 149.262243580096 + 0.000000000000 0.000000000000 149.262243580095 Multipole analysis of the density --------------------------------- @@ -1301,19 +1302,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 1.334418 0.667209 0.667209 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 1.334418 0.667209 0.667209 -0.000000 2 2 0 0 -20.824170 -10.412085 -10.412085 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -28.895176 -53.298748 -53.298748 77.702320 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -27.530126 -61.779893 -61.779893 96.029660 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 14 records with 0 large values General Information @@ -1391,15 +1392,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.04 | 0.25 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.04 | 0.25 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -226.74233016 0.0D+00 0.05899 0.02437 0.00000 0.00000 2.2 +@ 0 -226.74233016 0.0D+00 0.05899 0.02437 0.00000 0.00000 3.4 @@ -1423,16 +1424,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 Bend 3 4 6 120.14254 -0.00133 11 Bend 5 4 6 119.71492 0.00266 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 14 Torsion 2 3 4 5 180.00000 0.00000 15 Torsion 2 3 4 6 0.00000 0.00000 Restricting large step in mode 6 eval= 6.3D-02 step= 4.1D-01 new= 3.0D-01 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. NWChem DFT Module ----------------- @@ -1585,13 +1586,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b2 - Time after variat. SCF: 2.2 - Time prior to 1st pass: 2.2 + Time after variat. SCF: 3.5 + Time prior to 1st pass: 3.6 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871350 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -1602,40 +1603,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25680056 + Heap Space remaining (MW): 25.75 25745588 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7458468264 -3.32D+02 4.01D-03 5.68D-02 2.5 - d= 0,ls=0.0,diis 2 -226.7555826270 -9.74D-03 1.47D-03 5.58D-03 2.7 - d= 0,ls=0.0,diis 3 -226.7567477273 -1.17D-03 6.03D-04 1.67D-03 2.9 - d= 0,ls=0.0,diis 4 -226.7570052308 -2.58D-04 3.03D-04 8.05D-05 3.1 - d= 0,ls=0.0,diis 5 -226.7570430276 -3.78D-05 1.21D-04 1.30D-05 3.3 - d= 0,ls=0.0,diis 6 -226.7570480987 -5.07D-06 4.86D-05 1.83D-06 3.5 - d= 0,ls=0.0,diis 7 -226.7570486690 -5.70D-07 1.08D-05 6.48D-08 3.7 - d= 0,ls=0.0,diis 8 -226.7570486730 -3.99D-09 2.18D-06 3.16D-09 3.9 + d= 0,ls=0.0,diis 1 -226.7458468263 -3.32D+02 4.01D-03 5.68D-02 3.9 + d= 0,ls=0.0,diis 2 -226.7555826269 -9.74D-03 1.47D-03 5.58D-03 4.2 + d= 0,ls=0.0,diis 3 -226.7567477272 -1.17D-03 6.03D-04 1.67D-03 4.5 + d= 0,ls=0.0,diis 4 -226.7570052307 -2.58D-04 3.03D-04 8.05D-05 4.8 + d= 0,ls=0.0,diis 5 -226.7570430275 -3.78D-05 1.21D-04 1.30D-05 5.1 + d= 0,ls=0.0,diis 6 -226.7570480986 -5.07D-06 4.86D-05 1.83D-06 5.4 + d= 0,ls=0.0,diis 7 -226.7570486689 -5.70D-07 1.08D-05 6.48D-08 5.7 + d= 0,ls=0.0,diis 8 -226.7570486729 -3.99D-09 2.18D-06 3.16D-09 6.0 - Total DFT energy = -226.757048673017 - One electron energy = -548.793957768622 - Coulomb energy = 232.287845298613 - Exchange-Corr. energy = -28.173734956412 - Nuclear repulsion energy = 104.979420151951 + Total DFT energy = -226.757048672918 + One electron energy = -548.793957769435 + Coulomb energy = 232.287845299086 + Exchange-Corr. energy = -28.173734956444 + Nuclear repulsion energy = 104.979420152398 - COSMO energy = 12.943378601452 + COSMO energy = 12.943378601477 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.7s + Total iterative time = 2.4s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757048673017 + sol phase energy = -226.757048672918 Occupations of the irreducible representations ---------------------------------------------- @@ -1652,31 +1653,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040284D+01 Symmetry=b2 - MO Center= -4.7D-32, 2.9D-15, -7.1D-01, r^2= 1.3D+00 + MO Center= 4.0D-50, -6.3D-18, -7.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704197 1 O s 15 -0.704197 2 O s Vector 2 Occ=2.000000D+00 E=-2.040277D+01 Symmetry=a1 - MO Center= -3.9D-19, -2.8D-15, -7.1D-01, r^2= 1.3D+00 + MO Center= 4.0D-38, 1.5D-16, -7.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704179 1 O s 15 0.704179 2 O s Vector 3 Occ=2.000000D+00 E=-1.124121D+01 Symmetry=a1 - MO Center= -9.2D-19, -6.5D-18, -5.2D-02, r^2= 2.7D-02 + MO Center= 8.1D-19, -2.4D-17, -5.2D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996217 3 C s Vector 4 Occ=2.000000D+00 E=-1.109079D+01 Symmetry=a1 - MO Center= 8.0D-18, 1.9D-20, 1.3D+00, r^2= 2.7D-02 + MO Center= 1.7D-18, 1.1D-18, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996058 4 C s Vector 5 Occ=2.000000D+00 E=-1.270222D+00 Symmetry=a1 - MO Center= 2.9D-33, -2.4D-17, -5.2D-01, r^2= 1.2D+00 + MO Center= -1.6D-16, -1.7D-15, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.298145 1 O s 20 0.298145 2 O s @@ -1686,7 +1687,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.088664 3 C pz 4 0.079213 1 O py Vector 6 Occ=2.000000D+00 E=-1.158928D+00 Symmetry=b2 - MO Center= 1.4D-20, -6.9D-16, -5.7D-01, r^2= 1.5D+00 + MO Center= 2.3D-18, 1.3D-15, -5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.368426 1 O s 20 -0.368426 2 O s @@ -1696,7 +1697,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.046246 2 O py 5 0.042472 1 O pz Vector 7 Occ=2.000000D+00 E=-8.718407D-01 Symmetry=a1 - MO Center= 5.4D-16, 1.7D-16, 9.1D-01, r^2= 1.4D+00 + MO Center= 6.8D-16, -4.9D-16, 9.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323065 4 C s 48 0.314841 4 C s @@ -1706,7 +1707,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.113805 6 H s 2 -0.102002 1 O s Vector 8 Occ=2.000000D+00 E=-6.258664D-01 Symmetry=a1 - MO Center= 2.1D-32, 1.9D-16, 3.1D-01, r^2= 3.0D+00 + MO Center= 3.6D-16, 1.7D-15, 3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.270441 3 C s 47 -0.230932 4 C pz @@ -1716,7 +1717,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.148193 1 O py 22 -0.148193 2 O py Vector 9 Occ=2.000000D+00 E=-5.344672D-01 Symmetry=a1 - MO Center= -7.6D-16, -6.5D-12, 1.5D-01, r^2= 2.5D+00 + MO Center= 1.8D-15, -1.8D-12, 1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.332170 3 C pz 4 -0.270358 1 O py @@ -1726,7 +1727,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.121418 2 O s 57 -0.106311 5 H s Vector 10 Occ=2.000000D+00 E=-5.342941D-01 Symmetry=b2 - MO Center= -2.4D-18, 6.5D-12, 1.9D-01, r^2= 2.9D+00 + MO Center= 4.2D-17, 1.8D-12, 1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.273404 3 C py 46 0.255087 4 C py @@ -1736,7 +1737,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.157890 2 O py 6 0.141955 1 O s Vector 11 Occ=2.000000D+00 E=-4.844575D-01 Symmetry=b1 - MO Center= 3.8D-16, -3.2D-15, -3.7D-01, r^2= 1.7D+00 + MO Center= -2.2D-15, 2.5D-15, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.321671 1 O px 17 0.321671 2 O px @@ -1745,7 +1746,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.125067 4 C px 49 0.094129 4 C px Vector 12 Occ=2.000000D+00 E=-4.547592D-01 Symmetry=b2 - MO Center= 6.1D-17, 2.3D-16, 6.9D-01, r^2= 3.0D+00 + MO Center= 2.1D-31, -2.5D-15, 6.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.300783 4 C py 58 -0.239293 5 H s @@ -1755,7 +1756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.167376 1 O py 22 0.167376 2 O py Vector 13 Occ=2.000000D+00 E=-3.427569D-01 Symmetry=a1 - MO Center= 2.0D-16, 7.7D-15, -4.1D-01, r^2= 2.2D+00 + MO Center= -7.0D-17, 6.9D-15, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.386817 1 O pz 19 0.386817 2 O pz @@ -1765,7 +1766,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.111383 5 H s 60 0.111383 6 H s Vector 14 Occ=2.000000D+00 E=-3.332854D-01 Symmetry=a2 - MO Center= 1.1D-17, 3.2D-15, -6.9D-01, r^2= 1.9D+00 + MO Center= -4.4D-16, -7.2D-15, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428300 1 O px 17 -0.428300 2 O px @@ -1773,7 +1774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.040696 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.183813D-01 Symmetry=b2 - MO Center= 4.4D-18, -7.6D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= -4.9D-17, -8.7D-15, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318583 1 O py 18 0.318583 2 O py @@ -1783,7 +1784,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.111600 3 C py 46 -0.079498 4 C py Vector 16 Occ=2.000000D+00 E=-2.160028D-01 Symmetry=b1 - MO Center= -3.9D-16, -7.9D-16, 9.1D-01, r^2= 2.0D+00 + MO Center= -4.2D-16, 3.8D-15, 9.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.547521 4 C px 45 0.439642 4 C px @@ -1793,7 +1794,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.038272 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.353356D-01 Symmetry=a1 - MO Center= -1.3D-16, 2.3D-16, 1.9D+00, r^2= 3.3D+00 + MO Center= 5.5D-17, 2.1D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.953899 4 C s 58 -1.562800 5 H s @@ -1803,7 +1804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.122946 4 C s 44 0.091327 4 C s Vector 18 Occ=0.000000D+00 E= 3.548626D-01 Symmetry=b1 - MO Center= -1.3D-16, 1.1D-15, 1.3D-01, r^2= 2.2D+00 + MO Center= 3.9D-16, 1.3D-15, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.917836 3 C px 49 -0.613382 4 C px @@ -1813,7 +1814,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036664 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.780315D-01 Symmetry=b2 - MO Center= -1.1D-17, -1.2D-15, 2.0D+00, r^2= 3.3D+00 + MO Center= 2.9D-17, -5.7D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.918469 4 C py 58 1.917003 5 H s @@ -1823,7 +1824,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.068733 2 O pz 32 0.068633 3 C py Vector 20 Occ=0.000000D+00 E= 5.409252D-01 Symmetry=a1 - MO Center= 1.7D-16, 8.8D-15, 1.0D+00, r^2= 3.2D+00 + MO Center= -5.0D-16, 7.5D-16, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.603598 3 C s 51 2.441650 4 C pz @@ -1833,7 +1834,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.355052 1 O pz 23 -0.355052 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488886D-01 Symmetry=a1 - MO Center= -5.2D-16, -1.0D-14, -7.6D-02, r^2= 3.8D+00 + MO Center= 1.3D-16, -1.4D-14, -7.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.048875 3 C pz 48 -2.590315 4 C s @@ -1843,7 +1844,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.244069 3 C s 34 -0.244019 3 C s Vector 22 Occ=0.000000D+00 E= 6.073687D-01 Symmetry=b2 - MO Center= -5.8D-17, 1.0D-15, 2.2D-01, r^2= 3.5D+00 + MO Center= 9.0D-17, 1.4D-14, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.282537 3 C py 6 1.850816 1 O s @@ -1853,7 +1854,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.544600 1 O py 22 0.544600 2 O py Vector 23 Occ=0.000000D+00 E= 8.501715D-01 Symmetry=b1 - MO Center= -1.0D-15, 1.2D-16, 5.5D-01, r^2= 2.2D+00 + MO Center= -1.8D-16, 5.4D-16, 5.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.880155 3 C px 45 -0.745516 4 C px @@ -1863,7 +1864,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.042037 4 C d 1 41 0.039296 3 C d 1 Vector 24 Occ=0.000000D+00 E= 9.184953D-01 Symmetry=a1 - MO Center= 1.7D-15, 2.6D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= -1.6D-14, 2.9D-14, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.665932 3 C pz 48 -1.455844 4 C s @@ -1873,7 +1874,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.230932 5 H s 59 0.230932 6 H s Vector 25 Occ=0.000000D+00 E= 9.377667D-01 Symmetry=a1 - MO Center= 6.5D-16, 5.1D-17, 9.6D-01, r^2= 2.3D+00 + MO Center= -2.8D-12, 5.3D-15, 9.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.560646 3 C pz 34 0.957750 3 C s @@ -1883,7 +1884,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.343426 4 C s 6 0.256778 1 O s Vector 26 Occ=0.000000D+00 E= 9.395150D-01 Symmetry=b1 - MO Center= -7.0D-16, 8.3D-16, 7.7D-01, r^2= 2.5D+00 + MO Center= 2.9D-12, 7.4D-16, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.248688 3 C px 49 -1.168515 4 C px @@ -1893,7 +1894,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.057041 3 C d 1 10 -0.040742 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.708545D-01 Symmetry=b2 - MO Center= 4.7D-17, -9.1D-15, -1.4D-02, r^2= 1.8D+00 + MO Center= 1.1D-16, -1.0D-14, -1.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.033007 3 C py 36 -0.870950 3 C py @@ -1903,7 +1904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.194190 1 O py 18 0.194190 2 O py Vector 28 Occ=0.000000D+00 E= 9.987967D-01 Symmetry=a1 - MO Center= -1.0D-16, -5.4D-15, 3.6D-01, r^2= 1.8D+00 + MO Center= 6.6D-16, -5.7D-15, 3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.925318 3 C s 37 0.906854 3 C pz @@ -1913,7 +1914,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.227004 1 O py 22 -0.227004 2 O py Vector 29 Occ=0.000000D+00 E= 1.121670D+00 Symmetry=b2 - MO Center= -6.4D-17, -7.6D-15, 1.3D-01, r^2= 3.9D+00 + MO Center= 8.2D-17, 1.2D-15, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -2.844709 4 C py 36 2.751775 3 C py @@ -1923,7 +1924,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.649285 2 O pz 8 0.580418 1 O py Vector 30 Occ=0.000000D+00 E= 1.232306D+00 Symmetry=b2 - MO Center= -7.4D-18, 4.0D-14, 9.5D-01, r^2= 3.4D+00 + MO Center= 1.3D-17, 4.8D-14, 9.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.194227 4 C py 58 1.471454 5 H s @@ -1933,7 +1934,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.383270 6 H s 32 0.323319 3 C py Vector 31 Occ=0.000000D+00 E= 1.250481D+00 Symmetry=a1 - MO Center= -9.1D-16, -2.8D-15, -6.1D-01, r^2= 3.5D+00 + MO Center= -2.0D-16, -2.5D-14, -6.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.131809 4 C s 34 1.070677 3 C s @@ -1943,7 +1944,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.377081 6 H s 9 -0.367796 1 O pz Vector 32 Occ=0.000000D+00 E= 1.288534D+00 Symmetry=a1 - MO Center= 2.1D-16, -2.5D-14, 1.3D+00, r^2= 2.5D+00 + MO Center= -3.1D-16, -2.0D-14, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.996557 3 C s 51 1.702010 4 C pz @@ -1953,7 +1954,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.645372 6 H s 48 -0.641949 4 C s Vector 33 Occ=0.000000D+00 E= 1.331127D+00 Symmetry=a1 - MO Center= 5.4D-16, -5.4D-15, 2.2D-01, r^2= 3.3D+00 + MO Center= 4.1D-16, 2.1D-15, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.004080 4 C s 34 -3.052640 3 C s @@ -1963,7 +1964,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.388719 1 O pz 23 -0.388719 2 O pz Vector 34 Occ=0.000000D+00 E= 1.334932D+00 Symmetry=a2 - MO Center= 2.2D-21, -1.1D-15, -7.1D-01, r^2= 2.5D+00 + MO Center= -2.1D-21, -8.6D-16, -7.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.774365 1 O px 21 -0.774365 2 O px @@ -1972,7 +1973,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.045595 2 O d -2 52 -0.044443 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.413744D+00 Symmetry=b2 - MO Center= 4.1D-17, 4.4D-14, -3.9D-01, r^2= 3.3D+00 + MO Center= 2.2D-17, 2.8D-14, -3.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.249831 3 C py 8 -0.665221 1 O py @@ -1982,7 +1983,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.445858 1 O s 20 -0.445858 2 O s Vector 36 Occ=0.000000D+00 E= 1.415958D+00 Symmetry=b1 - MO Center= 1.6D-16, 6.5D-16, -6.9D-01, r^2= 2.7D+00 + MO Center= 1.5D-15, 1.8D-15, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.984995 1 O px 21 0.984995 2 O px @@ -1992,7 +1993,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044621 1 O d 1 27 0.044621 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.447654D+00 Symmetry=a1 - MO Center= 1.3D-16, -1.1D-14, 9.1D-02, r^2= 3.5D+00 + MO Center= -1.1D-15, -3.0D-14, 9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 5.062937 4 C s 34 -4.035991 3 C s @@ -2002,7 +2003,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.557438 5 H s 60 -0.557438 6 H s Vector 38 Occ=0.000000D+00 E= 1.507554D+00 Symmetry=b2 - MO Center= 2.3D-17, -3.3D-14, 1.3D-01, r^2= 3.4D+00 + MO Center= 2.6D-17, -1.0D-14, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.790214 4 C py 36 -1.314027 3 C py @@ -2012,7 +2013,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.497257 1 O s 20 0.497257 2 O s Vector 39 Occ=0.000000D+00 E= 1.742688D+00 Symmetry=b1 - MO Center= 3.6D-17, 7.6D-14, 2.4D-01, r^2= 1.5D+00 + MO Center= 7.6D-17, 7.3D-14, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.600408 3 C d 1 55 -0.475267 4 C d 1 @@ -2022,7 +2023,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.074688 4 C px 31 -0.052309 3 C px Vector 40 Occ=0.000000D+00 E= 1.789712D+00 Symmetry=a2 - MO Center= -3.6D-22, -2.5D-14, -2.4D-01, r^2= 1.5D+00 + MO Center= 9.5D-23, -2.2D-14, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.606006 3 C d -2 13 0.281456 1 O d 1 @@ -2032,7 +2033,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.085022 1 O px 17 -0.085022 2 O px Vector 41 Occ=0.000000D+00 E= 1.953388D+00 Symmetry=a1 - MO Center= -8.6D-18, 2.9D-14, -4.9D-01, r^2= 2.3D+00 + MO Center= 6.1D-18, 5.0D-14, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.917052 3 C pz 6 2.421633 1 O s @@ -2042,7 +2043,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.975853 2 O py 30 -0.420151 3 C s Vector 42 Occ=0.000000D+00 E= 2.096200D+00 Symmetry=a2 - MO Center= -2.3D-23, 7.7D-15, 1.1D+00, r^2= 1.1D+00 + MO Center= -1.6D-22, 7.9D-15, 1.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.951342 4 C d -2 10 0.146009 1 O d -2 @@ -2052,7 +2053,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.054101 1 O px 21 -0.054101 2 O px Vector 43 Occ=0.000000D+00 E= 2.184208D+00 Symmetry=b2 - MO Center= -2.0D-17, 6.2D-13, -4.7D-01, r^2= 2.0D+00 + MO Center= 4.9D-17, 5.0D-13, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.968484 3 C py 6 1.773976 1 O s @@ -2062,7 +2063,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.455525 2 O d 0 39 -0.450861 3 C d -1 Vector 44 Occ=0.000000D+00 E= 2.191674D+00 Symmetry=a1 - MO Center= 6.2D-17, -4.6D-13, -2.7D-01, r^2= 2.0D+00 + MO Center= -3.0D-16, -3.5D-13, -2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.851527 3 C s 48 -1.551163 4 C s @@ -2072,7 +2073,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.445935 2 O d 2 2 0.437946 1 O s Vector 45 Occ=0.000000D+00 E= 2.211932D+00 Symmetry=b1 - MO Center= -7.5D-18, 1.2D-12, -4.4D-01, r^2= 2.2D+00 + MO Center= -4.1D-18, 1.2D-12, -4.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.615235 1 O d 1 27 0.615235 2 O d 1 @@ -2082,7 +2083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.027940 1 O px 17 0.027940 2 O px Vector 46 Occ=0.000000D+00 E= 2.239530D+00 Symmetry=a2 - MO Center= -1.6D-22, -1.2D-12, -7.2D-01, r^2= 1.8D+00 + MO Center= -4.4D-22, -1.2D-12, -7.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.513793 1 O d 1 27 -0.513793 2 O d 1 @@ -2091,7 +2092,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048065 1 O px 17 0.048065 2 O px Vector 47 Occ=0.000000D+00 E= 2.259712D+00 Symmetry=a1 - MO Center= 9.1D-17, 8.0D-13, -2.2D-01, r^2= 1.9D+00 + MO Center= -7.0D-17, 6.4D-13, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.003797 3 C pz 6 1.478167 1 O s @@ -2101,7 +2102,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.399046 1 O d 0 26 -0.399046 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.273077D+00 Symmetry=b2 - MO Center= -2.1D-17, -8.7D-13, -4.8D-01, r^2= 2.5D+00 + MO Center= 2.3D-17, -7.0D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.490435 3 C py 6 2.928886 1 O s @@ -2111,7 +2112,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.647635 1 O py 22 0.647635 2 O py Vector 49 Occ=0.000000D+00 E= 2.425055D+00 Symmetry=b2 - MO Center= -7.9D-18, -2.6D-14, -4.8D-01, r^2= 1.8D+00 + MO Center= 5.4D-18, -1.9D-14, -4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.019883 3 C py 6 0.528402 1 O s @@ -2121,7 +2122,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.340156 1 O py 18 0.340156 2 O py Vector 50 Occ=0.000000D+00 E= 2.470215D+00 Symmetry=a1 - MO Center= -8.8D-18, -5.7D-14, 4.8D-01, r^2= 2.0D+00 + MO Center= -1.7D-18, -7.2D-14, 4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.989398 4 C s 56 -0.668759 4 C d 2 @@ -2131,7 +2132,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.309470 4 C d 0 51 -0.289621 4 C pz Vector 51 Occ=0.000000D+00 E= 2.524744D+00 Symmetry=b1 - MO Center= 9.4D-24, -1.5D-14, 1.3D-01, r^2= 2.3D+00 + MO Center= -2.2D-20, -1.6D-14, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.707174 4 C d 1 35 -0.593035 3 C px @@ -2141,7 +2142,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.303920 3 C px 49 0.289928 4 C px Vector 52 Occ=0.000000D+00 E= 2.552959D+00 Symmetry=b2 - MO Center= 4.2D-18, -6.8D-15, 6.6D-01, r^2= 2.3D+00 + MO Center= -1.1D-18, 1.4D-16, 6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.891628 3 C py 6 1.408684 1 O s @@ -2151,7 +2152,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.503558 2 O s 9 0.463879 1 O pz Vector 53 Occ=0.000000D+00 E= 2.660567D+00 Symmetry=a1 - MO Center= 8.9D-18, -2.5D-14, 7.7D-01, r^2= 1.6D+00 + MO Center= 5.1D-18, -2.5D-14, 7.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.680345 4 C d 2 54 0.605054 4 C d 0 @@ -2161,7 +2162,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.353426 3 C pz 6 -0.270041 1 O s Vector 54 Occ=0.000000D+00 E= 2.914223D+00 Symmetry=a1 - MO Center= -7.7D-17, -4.9D-16, 4.9D-01, r^2= 1.8D+00 + MO Center= 9.8D-17, -6.8D-15, 4.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 3.050036 4 C s 34 -2.469640 3 C s @@ -2171,7 +2172,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.451274 2 O s 40 -0.419460 3 C d 0 Vector 55 Occ=0.000000D+00 E= 2.988236D+00 Symmetry=b1 - MO Center= -5.7D-17, -3.3D-14, -3.7D-02, r^2= 1.7D+00 + MO Center= 4.3D-17, -3.8D-14, -3.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.955758 3 C d 1 55 0.557729 4 C d 1 @@ -2181,7 +2182,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.112183 4 C px 13 0.073461 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.062160D+00 Symmetry=a2 - MO Center= -7.3D-25, 9.5D-15, -3.5D-01, r^2= 1.6D+00 + MO Center= 5.2D-24, 1.3D-14, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.006499 3 C d -2 10 0.514918 1 O d -2 @@ -2190,7 +2191,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.235803 2 O px 52 -0.153835 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.237433D+00 Symmetry=b2 - MO Center= 1.8D-19, 8.7D-14, -3.0D-01, r^2= 2.1D+00 + MO Center= 1.9D-19, 4.8D-14, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.339614 1 O s 20 -2.339614 2 O s @@ -2200,7 +2201,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.819782 1 O pz 23 -0.819782 2 O pz Vector 58 Occ=0.000000D+00 E= 3.319000D+00 Symmetry=a1 - MO Center= -7.8D-19, -2.1D-13, -5.5D-01, r^2= 2.1D+00 + MO Center= 1.8D-18, -1.7D-13, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.391008 3 C s 6 -2.151031 1 O s @@ -2210,7 +2211,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.647294 2 O d 2 11 -0.631168 1 O d -1 Vector 59 Occ=0.000000D+00 E= 3.516161D+00 Symmetry=b2 - MO Center= -5.7D-20, 9.7D-14, 1.1D-02, r^2= 2.0D+00 + MO Center= -8.5D-20, 1.0D-13, 1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338788 1 O s 20 -1.338788 2 O s @@ -2220,7 +2221,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.531743 1 O d 2 28 0.531743 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.568913D+00 Symmetry=a1 - MO Center= -4.4D-18, 4.1D-15, -2.1D-01, r^2= 1.7D+00 + MO Center= 1.5D-18, 1.2D-15, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.133561 3 C d 0 42 0.679570 3 C d 2 @@ -2236,9 +2237,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 306.739033945407 0.000000000000 0.000000000000 - 0.000000000000 158.959317480508 0.000000000000 - 0.000000000000 0.000000000000 147.779716464900 + 306.739033942811 0.000000000000 0.000000000000 + 0.000000000000 158.959317479637 0.000000000000 + 0.000000000000 0.000000000000 147.779716463174 Multipole analysis of the density --------------------------------- @@ -2247,7 +2248,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.703127 0.254541 0.254541 0.194045 @@ -2255,20 +2256,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -28.563407 -52.759845 -52.759845 76.956283 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -28.048139 -60.280030 -60.280030 92.511922 - Parallel integral file used 13 records with 0 large values + Parallel integral file used 12 records with 0 large values Line search: step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.757049 mode=downhill new step= 1.16 predicted energy= -226.757338 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 1 @@ -2297,13 +2298,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 105.2726625237 + Effective nuclear repulsion energy (a.u.) 105.2726625178 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2210722223 + 0.0000000000 0.0000000000 0.2210722218 Symmetry information -------------------- @@ -2469,13 +2470,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b1 - Time after variat. SCF: 3.9 - Time prior to 1st pass: 3.9 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -2486,38 +2487,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25679184 + Heap Space remaining (MW): 25.74 25744716 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7569453753 -3.32D+02 6.58D-04 1.59D-03 4.2 - d= 0,ls=0.0,diis 2 -226.7572116079 -2.66D-04 2.41D-04 1.51D-04 4.4 - d= 0,ls=0.0,diis 3 -226.7572421352 -3.05D-05 9.52D-05 4.49D-05 4.6 - d= 0,ls=0.0,diis 4 -226.7572486950 -6.56D-06 4.68D-05 2.02D-06 4.8 - d= 0,ls=0.0,diis 5 -226.7572495775 -8.82D-07 1.84D-05 3.40D-07 5.0 - d= 0,ls=0.0,diis 6 -226.7572496612 -8.37D-08 8.35D-06 4.85D-08 5.2 + d= 0,ls=0.0,diis 1 -226.7569453752 -3.32D+02 6.58D-04 1.59D-03 6.7 + d= 0,ls=0.0,diis 2 -226.7572116077 -2.66D-04 2.41D-04 1.51D-04 7.0 + d= 0,ls=0.0,diis 3 -226.7572421351 -3.05D-05 9.52D-05 4.49D-05 7.3 + d= 0,ls=0.0,diis 4 -226.7572486948 -6.56D-06 4.68D-05 2.02D-06 7.6 + d= 0,ls=0.0,diis 5 -226.7572495773 -8.82D-07 1.84D-05 3.40D-07 7.9 + d= 0,ls=0.0,diis 6 -226.7572496610 -8.37D-08 8.35D-06 4.85D-08 8.2 - Total DFT energy = -226.757249661186 - One electron energy = -549.333250178594 - Coulomb energy = 232.548048045656 - Exchange-Corr. energy = -28.180209430108 - Nuclear repulsion energy = 105.272662523662 + Total DFT energy = -226.757249661041 + One electron energy = -549.333250167821 + Coulomb energy = 232.548048040618 + Exchange-Corr. energy = -28.180209430042 + Nuclear repulsion energy = 105.272662517842 - COSMO energy = 12.935499378198 + COSMO energy = 12.935499378361 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.3s + Total iterative time = 1.9s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757249661186 + sol phase energy = -226.757249661041 Occupations of the irreducible representations ---------------------------------------------- @@ -2534,31 +2535,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040390D+01 Symmetry=b2 - MO Center= -3.4D-32, 3.7D-11, -7.0D-01, r^2= 1.3D+00 + MO Center= 2.7D-49, 4.5D-17, -7.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704195 1 O s 15 -0.704195 2 O s Vector 2 Occ=2.000000D+00 E=-2.040384D+01 Symmetry=a1 - MO Center= 3.6D-19, -3.7D-11, -7.0D-01, r^2= 1.3D+00 + MO Center= -1.3D-19, -2.9D-16, -7.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704175 1 O s 15 0.704175 2 O s Vector 3 Occ=2.000000D+00 E=-1.124111D+01 Symmetry=a1 - MO Center= 3.6D-18, -2.3D-17, -6.3D-02, r^2= 2.7D-02 + MO Center= 3.1D-18, -2.8D-17, -6.3D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996217 3 C s Vector 4 Occ=2.000000D+00 E=-1.108882D+01 Symmetry=a1 - MO Center= 1.3D-18, 3.4D-17, 1.3D+00, r^2= 2.7D-02 + MO Center= -2.9D-19, 1.1D-17, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996064 4 C s Vector 5 Occ=2.000000D+00 E=-1.276592D+00 Symmetry=a1 - MO Center= 4.8D-16, 1.4D-14, -5.2D-01, r^2= 1.2D+00 + MO Center= 2.7D-16, -7.1D-15, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.296112 1 O s 20 0.296112 2 O s @@ -2568,7 +2569,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.089962 3 C pz 4 0.080973 1 O py Vector 6 Occ=2.000000D+00 E=-1.165394D+00 Symmetry=b2 - MO Center= -2.2D-19, -1.5D-14, -5.6D-01, r^2= 1.4D+00 + MO Center= -2.9D-19, 7.4D-15, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.365766 1 O s 20 -0.365766 2 O s @@ -2578,7 +2579,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.048567 2 O py 5 0.043189 1 O pz Vector 7 Occ=2.000000D+00 E=-8.668807D-01 Symmetry=a1 - MO Center= -3.6D-16, -1.4D-15, 9.1D-01, r^2= 1.4D+00 + MO Center= -4.5D-33, -2.3D-17, 9.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.322725 4 C s 48 0.315707 4 C s @@ -2588,7 +2589,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.114645 6 H s 2 -0.100792 1 O s Vector 8 Occ=2.000000D+00 E=-6.258655D-01 Symmetry=a1 - MO Center= -4.1D-16, 1.1D-14, 2.5D-01, r^2= 3.0D+00 + MO Center= 1.1D-16, -1.9D-15, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.270068 3 C s 47 -0.222356 4 C pz @@ -2598,7 +2599,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.153637 2 O py 34 0.154169 3 C s Vector 9 Occ=2.000000D+00 E=-5.361981D-01 Symmetry=a1 - MO Center= -2.4D-15, 7.7D-13, 1.8D-01, r^2= 2.5D+00 + MO Center= -2.9D-32, -4.4D-17, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330040 3 C pz 4 -0.265516 1 O py @@ -2608,7 +2609,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.117340 2 O s 57 -0.108346 5 H s Vector 10 Occ=2.000000D+00 E=-5.349720D-01 Symmetry=b2 - MO Center= -3.7D-28, -7.8D-13, 7.7D-02, r^2= 2.8D+00 + MO Center= 4.2D-17, 6.6D-15, 7.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283245 3 C py 46 0.238342 4 C py @@ -2618,7 +2619,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154714 4 C py 6 0.145742 1 O s Vector 11 Occ=2.000000D+00 E=-4.880244D-01 Symmetry=b1 - MO Center= 1.8D-15, 6.9D-15, -3.8D-01, r^2= 1.7D+00 + MO Center= -4.4D-16, 1.2D-14, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.323073 1 O px 17 0.323073 2 O px @@ -2627,7 +2628,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.120590 4 C px 49 0.090859 4 C px Vector 12 Occ=2.000000D+00 E=-4.564385D-01 Symmetry=b2 - MO Center= -3.2D-30, -9.4D-15, 7.9D-01, r^2= 2.9D+00 + MO Center= -9.0D-17, -4.0D-15, 7.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311240 4 C py 58 -0.245460 5 H s @@ -2637,7 +2638,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.164253 1 O py 22 0.164253 2 O py Vector 13 Occ=2.000000D+00 E=-3.411654D-01 Symmetry=a1 - MO Center= -2.8D-17, -2.6D-18, -3.8D-01, r^2= 2.2D+00 + MO Center= -2.3D-16, 8.6D-15, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.385810 1 O pz 19 0.385810 2 O pz @@ -2647,7 +2648,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.114182 5 H s 60 0.114182 6 H s Vector 14 Occ=2.000000D+00 E=-3.352522D-01 Symmetry=a2 - MO Center= 1.4D-16, -1.2D-14, -6.9D-01, r^2= 1.9D+00 + MO Center= 1.6D-16, -1.2D-14, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428460 1 O px 17 -0.428460 2 O px @@ -2655,7 +2656,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.041554 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.210588D-01 Symmetry=b2 - MO Center= -1.8D-16, 5.1D-15, -5.7D-01, r^2= 2.1D+00 + MO Center= -4.6D-17, -1.0D-14, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.317450 1 O pz 19 0.317450 2 O pz @@ -2665,7 +2666,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.108893 3 C py 46 -0.083518 4 C py Vector 16 Occ=2.000000D+00 E=-2.132660D-01 Symmetry=b1 - MO Center= 1.0D-15, 4.6D-15, 9.3D-01, r^2= 2.0D+00 + MO Center= 3.6D-16, 6.0D-16, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.553835 4 C px 45 0.441480 4 C px @@ -2675,7 +2676,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.037769 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.358477D-01 Symmetry=a1 - MO Center= -3.1D-16, -3.5D-14, 1.9D+00, r^2= 3.3D+00 + MO Center= -5.3D-17, -5.1D-14, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.957693 4 C s 58 -1.561594 5 H s @@ -2685,7 +2686,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.123184 4 C s 44 0.090636 4 C s Vector 18 Occ=0.000000D+00 E= 3.574725D-01 Symmetry=b1 - MO Center= 4.4D-16, 1.6D-15, 1.1D-01, r^2= 2.2D+00 + MO Center= 3.4D-16, 8.0D-16, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.922161 3 C px 49 -0.602878 4 C px @@ -2695,7 +2696,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036384 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.798541D-01 Symmetry=b2 - MO Center= 1.3D-17, 3.3D-14, 2.0D+00, r^2= 3.3D+00 + MO Center= 9.4D-19, 4.8D-14, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.920239 4 C py 58 1.917117 5 H s @@ -2705,17 +2706,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.067006 2 O pz 32 0.061947 3 C py Vector 20 Occ=0.000000D+00 E= 5.413981D-01 Symmetry=a1 - MO Center= 1.4D-16, -8.2D-16, 9.8D-01, r^2= 3.2D+00 + MO Center= -3.0D-16, -6.3D-15, 9.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.605825 3 C s 51 2.392037 4 C pz 48 -2.099743 4 C s 37 0.911730 3 C pz - 6 -0.883370 1 O s 20 -0.883370 2 O s + 6 -0.883369 1 O s 20 -0.883369 2 O s 8 -0.509432 1 O py 22 0.509432 2 O py 9 -0.350265 1 O pz 23 -0.350265 2 O pz Vector 21 Occ=0.000000D+00 E= 5.475244D-01 Symmetry=a1 - MO Center= -1.2D-16, 3.0D-16, -7.1D-02, r^2= 3.8D+00 + MO Center= -2.4D-16, -3.0D-16, -7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.033944 3 C pz 48 -2.566245 4 C s @@ -2725,7 +2726,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238894 3 C s 34 -0.233573 3 C s Vector 22 Occ=0.000000D+00 E= 6.106590D-01 Symmetry=b2 - MO Center= 1.1D-17, 2.7D-15, 2.1D-01, r^2= 3.5D+00 + MO Center= 2.4D-17, 9.3D-15, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.356796 3 C py 6 1.913346 1 O s @@ -2735,7 +2736,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.556048 1 O py 22 0.556048 2 O py Vector 23 Occ=0.000000D+00 E= 8.511719D-01 Symmetry=b1 - MO Center= -2.7D-16, 1.0D-16, 5.0D-01, r^2= 2.2D+00 + MO Center= 8.4D-18, 5.6D-18, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.914130 3 C px 31 -0.752748 3 C px @@ -2745,7 +2746,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.040850 4 C d 1 10 -0.038765 1 O d -2 Vector 24 Occ=0.000000D+00 E= 9.241278D-01 Symmetry=a1 - MO Center= -2.9D-13, 2.7D-14, -2.7D-01, r^2= 2.3D+00 + MO Center= 1.0D-15, 2.8D-14, -2.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.690499 3 C pz 48 -1.442246 4 C s @@ -2755,7 +2756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.221066 1 O pz 19 -0.221066 2 O pz Vector 25 Occ=0.000000D+00 E= 9.374614D-01 Symmetry=a1 - MO Center= 6.1D-12, 4.5D-15, 1.0D+00, r^2= 2.3D+00 + MO Center= -2.4D-14, 4.4D-16, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.438302 3 C pz 34 0.960567 3 C s @@ -2765,7 +2766,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.416362 4 C s 6 0.212106 1 O s Vector 26 Occ=0.000000D+00 E= 9.379189D-01 Symmetry=b1 - MO Center= -5.8D-12, 4.6D-16, 8.0D-01, r^2= 2.5D+00 + MO Center= 2.3D-14, 3.6D-16, 8.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.220712 3 C px 49 -1.177530 4 C px @@ -2775,7 +2776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.056503 3 C d 1 10 -0.040536 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.792502D-01 Symmetry=b2 - MO Center= 1.4D-17, 6.2D-16, -3.3D-02, r^2= 1.8D+00 + MO Center= -9.5D-17, -6.5D-17, -3.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.034681 3 C py 36 -0.769549 3 C py @@ -2785,7 +2786,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.209425 1 O py 22 0.209425 2 O py Vector 28 Occ=0.000000D+00 E= 9.977543D-01 Symmetry=a1 - MO Center= -1.7D-15, -1.8D-14, 3.2D-01, r^2= 1.8D+00 + MO Center= 5.4D-16, -1.8D-14, 3.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.928229 3 C pz 34 0.880527 3 C s @@ -2795,7 +2796,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.235924 1 O py 22 -0.235924 2 O py Vector 29 Occ=0.000000D+00 E= 1.118945D+00 Symmetry=b2 - MO Center= -7.7D-18, -8.0D-15, 1.2D-01, r^2= 3.9D+00 + MO Center= 7.7D-18, 3.8D-15, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.764012 3 C py 50 -2.770875 4 C py @@ -2805,7 +2806,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.643409 4 C py 8 0.580001 1 O py Vector 30 Occ=0.000000D+00 E= 1.231732D+00 Symmetry=b2 - MO Center= -1.7D-18, -6.9D-16, 9.6D-01, r^2= 3.4D+00 + MO Center= -1.6D-17, -9.7D-16, 9.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.235131 4 C py 58 1.482597 5 H s @@ -2815,7 +2816,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.372900 6 H s 32 0.322822 3 C py Vector 31 Occ=0.000000D+00 E= 1.245843D+00 Symmetry=a1 - MO Center= -4.9D-16, 2.6D-14, -6.6D-01, r^2= 3.4D+00 + MO Center= 2.1D-18, 8.8D-15, -6.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.089350 3 C s 48 -1.038317 4 C s @@ -2825,7 +2826,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.387172 2 O pz 30 0.380128 3 C s Vector 32 Occ=0.000000D+00 E= 1.287870D+00 Symmetry=a1 - MO Center= -5.0D-16, -7.1D-15, 1.3D+00, r^2= 2.4D+00 + MO Center= 9.6D-17, 6.5D-17, 1.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.124124 3 C s 51 1.737256 4 C pz @@ -2835,7 +2836,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.649025 5 H s 59 0.649025 6 H s Vector 33 Occ=0.000000D+00 E= 1.329081D+00 Symmetry=a1 - MO Center= -4.8D-16, 6.4D-15, 3.2D-01, r^2= 3.4D+00 + MO Center= 8.2D-17, 3.6D-15, 3.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.086742 4 C s 34 -3.009491 3 C s @@ -2845,7 +2846,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.367601 1 O pz 23 -0.367601 2 O pz Vector 34 Occ=0.000000D+00 E= 1.332881D+00 Symmetry=a2 - MO Center= -1.1D-22, -3.8D-17, -7.1D-01, r^2= 2.5D+00 + MO Center= 4.8D-21, -1.5D-14, -7.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.776375 1 O px 21 -0.776375 2 O px @@ -2854,7 +2855,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.046106 2 O d -2 52 -0.044031 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.408923D+00 Symmetry=b2 - MO Center= 5.7D-18, 4.8D-14, -3.7D-01, r^2= 3.3D+00 + MO Center= 1.5D-17, 4.6D-14, -3.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.205699 3 C py 8 -0.665561 1 O py @@ -2864,7 +2865,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.430293 2 O s 50 -0.400317 4 C py Vector 36 Occ=0.000000D+00 E= 1.417613D+00 Symmetry=b1 - MO Center= 5.3D-16, 2.8D-16, -6.9D-01, r^2= 2.7D+00 + MO Center= 6.6D-17, 1.6D-14, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.997235 3 C px 7 0.991809 1 O px @@ -2874,7 +2875,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044390 1 O d 1 27 0.044390 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.444832D+00 Symmetry=a1 - MO Center= 2.5D-16, -6.3D-14, 6.2D-02, r^2= 3.5D+00 + MO Center= 6.0D-18, -3.6D-14, 6.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.840381 4 C s 34 -3.815607 3 C s @@ -2884,7 +2885,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.563030 5 H s 60 -0.563030 6 H s Vector 38 Occ=0.000000D+00 E= 1.508802D+00 Symmetry=b2 - MO Center= -1.1D-19, -2.2D-15, 1.2D-01, r^2= 3.4D+00 + MO Center= -7.7D-18, -2.2D-14, 1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.773128 4 C py 36 -1.319450 3 C py @@ -2894,7 +2895,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.512147 1 O s 20 0.512147 2 O s Vector 39 Occ=0.000000D+00 E= 1.742315D+00 Symmetry=b1 - MO Center= 2.3D-16, 7.1D-14, 2.3D-01, r^2= 1.5D+00 + MO Center= -1.4D-17, 6.6D-14, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.602880 3 C d 1 55 -0.474765 4 C d 1 @@ -2904,7 +2905,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.070289 4 C px 31 -0.056612 3 C px Vector 40 Occ=0.000000D+00 E= 1.792499D+00 Symmetry=a2 - MO Center= -8.8D-22, -1.7D-14, -2.5D-01, r^2= 1.5D+00 + MO Center= -8.8D-22, -1.4D-14, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.601999 3 C d -2 13 0.281242 1 O d 1 @@ -2914,7 +2915,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.081058 1 O px 21 -0.081058 2 O px Vector 41 Occ=0.000000D+00 E= 1.957039D+00 Symmetry=a1 - MO Center= 1.1D-17, 5.5D-14, -5.1D-01, r^2= 2.3D+00 + MO Center= 8.6D-18, -1.7D-15, -5.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.908697 3 C pz 6 2.447411 1 O s @@ -2924,7 +2925,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.985902 2 O py 34 -0.498967 3 C s Vector 42 Occ=0.000000D+00 E= 2.098859D+00 Symmetry=a2 - MO Center= 1.8D-22, 8.3D-15, 1.1D+00, r^2= 1.0D+00 + MO Center= 3.6D-22, 6.5D-15, 1.1D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.953521 4 C d -2 10 0.145939 1 O d -2 @@ -2934,7 +2935,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.056171 1 O px 21 -0.056171 2 O px Vector 43 Occ=0.000000D+00 E= 2.181252D+00 Symmetry=b2 - MO Center= -1.0D-17, 6.4D-13, -4.7D-01, r^2= 2.0D+00 + MO Center= 4.4D-19, 4.4D-13, -4.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.934775 3 C py 6 1.766575 1 O s @@ -2944,7 +2945,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.457034 2 O pz 39 -0.447713 3 C d -1 Vector 44 Occ=0.000000D+00 E= 2.189211D+00 Symmetry=a1 - MO Center= -2.7D-17, -5.4D-13, -2.8D-01, r^2= 2.0D+00 + MO Center= 5.2D-17, -3.3D-13, -2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.946142 3 C s 48 -1.468248 4 C s @@ -2954,7 +2955,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 0.458032 4 C pz 14 -0.439036 1 O d 2 Vector 45 Occ=0.000000D+00 E= 2.211171D+00 Symmetry=b1 - MO Center= -5.2D-19, 1.3D-12, -4.2D-01, r^2= 2.2D+00 + MO Center= -2.4D-17, 1.3D-12, -4.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.616538 1 O d 1 27 0.616538 2 O d 1 @@ -2964,7 +2965,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.027914 1 O px 17 0.027914 2 O px Vector 46 Occ=0.000000D+00 E= 2.236640D+00 Symmetry=a2 - MO Center= 1.5D-21, -1.4D-12, -7.2D-01, r^2= 1.8D+00 + MO Center= 1.0D-21, -1.3D-12, -7.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.518171 1 O d 1 27 -0.518171 2 O d 1 @@ -2974,7 +2975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.026774 4 C d -2 Vector 47 Occ=0.000000D+00 E= 2.264482D+00 Symmetry=a1 - MO Center= -3.0D-16, 3.0D-13, -1.8D-01, r^2= 1.9D+00 + MO Center= 9.1D-17, 3.9D-13, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.925232 3 C pz 6 1.354767 1 O s @@ -2984,7 +2985,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.400023 1 O d 0 26 -0.400023 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.279994D+00 Symmetry=b2 - MO Center= 1.4D-17, -3.2D-13, -4.8D-01, r^2= 2.5D+00 + MO Center= -3.9D-18, -3.7D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.564757 3 C py 6 3.015720 1 O s @@ -2994,7 +2995,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.669187 5 H s 60 0.669187 6 H s Vector 49 Occ=0.000000D+00 E= 2.420327D+00 Symmetry=b2 - MO Center= 1.4D-17, -2.8D-14, -5.1D-01, r^2= 1.8D+00 + MO Center= 1.0D-17, -2.5D-14, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.144394 3 C py 6 0.637927 1 O s @@ -3004,7 +3005,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.391561 4 C py 4 0.340288 1 O py Vector 50 Occ=0.000000D+00 E= 2.475507D+00 Symmetry=a1 - MO Center= 9.6D-18, -6.4D-14, 4.9D-01, r^2= 2.0D+00 + MO Center= -1.5D-18, -6.6D-14, 4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.027372 4 C s 56 -0.673553 4 C d 2 @@ -3014,7 +3015,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.315257 4 C d 0 51 -0.304085 4 C pz Vector 51 Occ=0.000000D+00 E= 2.527953D+00 Symmetry=b1 - MO Center= -2.6D-20, -1.8D-14, 1.4D-01, r^2= 2.3D+00 + MO Center= 2.6D-20, -1.8D-14, 1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.706413 4 C d 1 35 -0.591901 3 C px @@ -3024,7 +3025,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.309418 3 C px 49 0.285443 4 C px Vector 52 Occ=0.000000D+00 E= 2.560681D+00 Symmetry=b2 - MO Center= -9.3D-18, -4.8D-15, 7.1D-01, r^2= 2.2D+00 + MO Center= 7.7D-19, -5.2D-16, 7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.834667 3 C py 6 1.382535 1 O s @@ -3034,7 +3035,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.501966 2 O s 9 0.444213 1 O pz Vector 53 Occ=0.000000D+00 E= 2.659627D+00 Symmetry=a1 - MO Center= 1.1D-17, -3.0D-14, 7.5D-01, r^2= 1.7D+00 + MO Center= 5.6D-18, -2.6D-14, 7.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.675506 4 C d 2 54 0.600765 4 C d 0 @@ -3044,7 +3045,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.386238 3 C s 6 -0.281301 1 O s Vector 54 Occ=0.000000D+00 E= 2.918116D+00 Symmetry=a1 - MO Center= 3.8D-17, -1.6D-15, 4.9D-01, r^2= 1.7D+00 + MO Center= -1.1D-17, -3.5D-15, 4.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.972413 4 C s 34 -2.455089 3 C s @@ -3054,7 +3055,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 -0.415134 4 C pz 6 -0.410686 1 O s Vector 55 Occ=0.000000D+00 E= 2.983751D+00 Symmetry=b1 - MO Center= 1.4D-18, -3.0D-14, -5.5D-02, r^2= 1.7D+00 + MO Center= -8.1D-18, -3.8D-14, -5.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.950865 3 C d 1 55 0.545450 4 C d 1 @@ -3064,7 +3065,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.106632 4 C px 13 0.065254 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.079713D+00 Symmetry=a2 - MO Center= -8.7D-24, 6.7D-15, -3.5D-01, r^2= 1.6D+00 + MO Center= 2.7D-23, 1.6D-14, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.020338 3 C d -2 10 0.524748 1 O d -2 @@ -3073,7 +3074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.239120 2 O px 52 -0.147768 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.253879D+00 Symmetry=b2 - MO Center= 1.7D-20, 2.3D-13, -3.3D-01, r^2= 2.1D+00 + MO Center= -1.7D-20, 2.7D-14, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.391920 1 O s 20 -2.391920 2 O s @@ -3083,7 +3084,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.822993 1 O pz 23 -0.822993 2 O pz Vector 58 Occ=0.000000D+00 E= 3.326399D+00 Symmetry=a1 - MO Center= -5.4D-18, -3.6D-13, -5.6D-01, r^2= 2.1D+00 + MO Center= -2.8D-18, -1.4D-13, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -2.352796 3 C s 6 2.188043 1 O s @@ -3093,7 +3094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.666019 2 O d 2 2 -0.631449 1 O s Vector 59 Occ=0.000000D+00 E= 3.517303D+00 Symmetry=b2 - MO Center= -3.1D-21, 1.1D-13, 1.6D-02, r^2= 2.0D+00 + MO Center= 3.5D-21, 9.4D-14, 1.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.284396 1 O s 20 -1.284396 2 O s @@ -3103,7 +3104,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.534286 1 O d 2 28 0.534286 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.581592D+00 Symmetry=a1 - MO Center= -2.9D-18, 5.8D-16, -2.3D-01, r^2= 1.6D+00 + MO Center= 5.6D-19, 1.4D-15, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.130161 3 C d 0 42 0.710191 3 C d 2 @@ -3119,9 +3120,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 305.273832237982 0.000000000000 0.000000000000 - 0.000000000000 157.943103878911 0.000000000000 - 0.000000000000 0.000000000000 147.330728359071 + 305.273832266400 0.000000000000 0.000000000000 + 0.000000000000 157.943103899186 0.000000000000 + 0.000000000000 0.000000000000 147.330728367214 Multipole analysis of the density --------------------------------- @@ -3130,13 +3131,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.599232 0.189080 0.189080 0.221072 2 2 0 0 -20.983064 -10.491532 -10.491532 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -28.495362 -52.613095 -52.613095 76.730829 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -28.138981 -60.073787 -60.073787 92.008594 @@ -3211,7 +3212,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 o 0.000000 -2.100548 -1.331975 0.000000 0.004321 0.005750 - 2 o 0.000000 2.100548 -1.331975 -0.000000 -0.004321 0.005750 + 2 o 0.000000 2.100548 -1.331975 0.000000 -0.004321 0.005750 3 c 0.000000 0.000000 -0.119304 0.000000 0.000000 0.003608 4 c 0.000000 0.000000 2.517896 0.000000 0.000000 -0.012764 5 h 0.000000 -1.751287 3.570563 0.000000 -0.000035 -0.001172 @@ -3220,15 +3221,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.18 | + | CPU | 0.04 | 0.29 | ---------------------------------------- - | WALL | 0.04 | 0.18 | + | WALL | 0.04 | 0.29 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -226.75724966 -1.5D-02 0.01511 0.00466 0.04482 0.15036 5.5 +@ 1 -226.75724966 -1.5D-02 0.01511 0.00466 0.04482 0.15036 8.8 @@ -3251,15 +3252,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 Bend 3 4 5 121.00931 -0.00037 10 Bend 3 4 6 121.00931 -0.00037 11 Bend 5 4 6 117.98138 0.00074 - 12 Torsion 1 3 4 5 0.00000 -0.00000 - 13 Torsion 1 3 4 6 180.00000 -0.00000 - 14 Torsion 2 3 4 5 180.00000 -0.00000 - 15 Torsion 2 3 4 6 0.00000 -0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. NWChem DFT Module ----------------- @@ -3412,13 +3413,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b1 - Time after variat. SCF: 5.5 - Time prior to 1st pass: 5.5 + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -3429,37 +3430,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25680040 + Heap Space remaining (MW): 25.75 25745572 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7573854487 -3.31D+02 5.35D-04 8.97D-04 5.8 - d= 0,ls=0.0,diis 2 -226.7575205675 -1.35D-04 1.74D-04 6.19D-05 6.0 - d= 0,ls=0.0,diis 3 -226.7575332082 -1.26D-05 4.82D-05 8.78D-06 6.2 - d= 0,ls=0.0,diis 4 -226.7575346500 -1.44D-06 1.64D-05 5.68D-07 6.4 - d= 0,ls=0.0,diis 5 -226.7575347784 -1.28D-07 5.14D-06 8.90D-08 6.6 + d= 0,ls=0.0,diis 1 -226.7573854486 -3.31D+02 5.35D-04 8.97D-04 9.3 + d= 0,ls=0.0,diis 2 -226.7575205674 -1.35D-04 1.74D-04 6.19D-05 9.6 + d= 0,ls=0.0,diis 3 -226.7575332081 -1.26D-05 4.82D-05 8.78D-06 9.9 + d= 0,ls=0.0,diis 4 -226.7575346499 -1.44D-06 1.64D-05 5.68D-07 10.3 + d= 0,ls=0.0,diis 5 -226.7575347783 -1.28D-07 5.14D-06 8.90D-08 10.6 - Total DFT energy = -226.757534778382 - One electron energy = -547.957257957259 - Coulomb energy = 231.832810241120 - Exchange-Corr. energy = -28.159059989972 - Nuclear repulsion energy = 104.602802082971 + Total DFT energy = -226.757534778260 + One electron energy = -547.957257965348 + Coulomb energy = 231.832810245438 + Exchange-Corr. energy = -28.159059990158 + Nuclear repulsion energy = 104.602802086952 - COSMO energy = 12.923170844758 + COSMO energy = 12.923170844856 Numeric. integr. density = 0.000000000000 - Total iterative time = 1.1s + Total iterative time = 1.7s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757534778382 + sol phase energy = -226.757534778260 Occupations of the irreducible representations ---------------------------------------------- @@ -3476,31 +3477,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040589D+01 Symmetry=b2 - MO Center= 1.3D-32, -2.8D-15, -7.2D-01, r^2= 1.3D+00 + MO Center= 1.5D-49, -1.4D-16, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704197 1 O s 15 -0.704197 2 O s Vector 2 Occ=2.000000D+00 E=-2.040583D+01 Symmetry=a1 - MO Center= 1.5D-18, 2.9D-15, -7.2D-01, r^2= 1.3D+00 + MO Center= 4.5D-19, -2.2D-16, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704178 1 O s 15 0.704178 2 O s Vector 3 Occ=2.000000D+00 E=-1.124625D+01 Symmetry=a1 - MO Center= 4.7D-18, -4.7D-17, -6.9D-02, r^2= 2.7D-02 + MO Center= -1.3D-18, 1.6D-17, -6.9D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996231 3 C s Vector 4 Occ=2.000000D+00 E=-1.109272D+01 Symmetry=a1 - MO Center= -6.2D-18, 9.7D-18, 1.3D+00, r^2= 2.7D-02 + MO Center= -8.2D-19, -5.1D-18, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996077 4 C s Vector 5 Occ=2.000000D+00 E=-1.274190D+00 Symmetry=a1 - MO Center= -1.8D-16, 8.2D-15, -5.3D-01, r^2= 1.2D+00 + MO Center= -8.0D-17, 4.3D-15, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297859 1 O s 20 0.297859 2 O s @@ -3510,7 +3511,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.091202 3 C pz 4 0.080053 1 O py Vector 6 Occ=2.000000D+00 E=-1.163249D+00 Symmetry=b2 - MO Center= -4.9D-20, -8.8D-15, -5.8D-01, r^2= 1.5D+00 + MO Center= -3.9D-20, -5.1D-15, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367484 1 O s 20 -0.367484 2 O s @@ -3520,7 +3521,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.047129 2 O py 5 0.042691 1 O pz Vector 7 Occ=2.000000D+00 E=-8.643549D-01 Symmetry=a1 - MO Center= -8.5D-32, -5.5D-17, 9.3D-01, r^2= 1.4D+00 + MO Center= 2.8D-16, 1.1D-15, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323174 4 C s 48 0.317909 4 C s @@ -3530,7 +3531,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.116058 6 H s 34 0.100596 3 C s Vector 8 Occ=2.000000D+00 E=-6.271579D-01 Symmetry=a1 - MO Center= 9.9D-32, 3.6D-16, 2.4D-01, r^2= 3.0D+00 + MO Center= -6.3D-16, -1.7D-15, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272565 3 C s 47 -0.220866 4 C pz @@ -3540,7 +3541,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152110 1 O py 22 -0.152110 2 O py Vector 9 Occ=2.000000D+00 E=-5.355964D-01 Symmetry=a1 - MO Center= 1.2D-15, 4.3D-15, 1.6D-01, r^2= 2.5D+00 + MO Center= -4.6D-16, 1.1D-13, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330703 3 C pz 4 -0.266522 1 O py @@ -3550,7 +3551,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.115805 2 O s 57 -0.107178 5 H s Vector 10 Occ=2.000000D+00 E=-5.332550D-01 Symmetry=b2 - MO Center= 3.1D-17, -1.4D-15, 8.2D-02, r^2= 2.8D+00 + MO Center= 2.6D-17, -1.1D-13, 8.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283795 3 C py 46 0.238926 4 C py @@ -3560,7 +3561,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154358 4 C py 6 0.145426 1 O s Vector 11 Occ=2.000000D+00 E=-4.861095D-01 Symmetry=b1 - MO Center= -1.3D-16, 2.3D-15, -4.0D-01, r^2= 1.7D+00 + MO Center= 3.9D-16, 1.0D-14, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324186 1 O px 17 0.324186 2 O px @@ -3569,7 +3570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.117945 4 C px 49 0.089665 4 C px Vector 12 Occ=2.000000D+00 E=-4.567346D-01 Symmetry=b2 - MO Center= -1.7D-16, 3.3D-16, 8.0D-01, r^2= 2.9D+00 + MO Center= -1.3D-16, 4.0D-15, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311899 4 C py 58 -0.243998 5 H s @@ -3579,7 +3580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161080 1 O py 22 0.161080 2 O py Vector 13 Occ=2.000000D+00 E=-3.424942D-01 Symmetry=a1 - MO Center= -8.6D-16, 9.3D-16, -3.9D-01, r^2= 2.2D+00 + MO Center= 1.4D-16, 1.6D-15, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384544 1 O pz 19 0.384544 2 O pz @@ -3589,7 +3590,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.113119 5 H s 60 0.113119 6 H s Vector 14 Occ=2.000000D+00 E=-3.352382D-01 Symmetry=a2 - MO Center= 1.3D-16, -2.4D-15, -7.0D-01, r^2= 1.9D+00 + MO Center= 8.3D-17, -5.9D-15, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428548 1 O px 17 -0.428548 2 O px @@ -3597,7 +3598,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.041181 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.215813D-01 Symmetry=b2 - MO Center= -4.7D-23, -3.9D-15, -6.0D-01, r^2= 2.1D+00 + MO Center= 8.4D-17, -7.0D-15, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.317777 1 O py 18 0.317777 2 O py @@ -3607,7 +3608,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.108227 3 C py 46 -0.079561 4 C py Vector 16 Occ=2.000000D+00 E=-2.139785D-01 Symmetry=b1 - MO Center= 8.4D-17, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + MO Center= -5.9D-16, -5.7D-15, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.554486 4 C px 45 0.441795 4 C px @@ -3617,17 +3618,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.037282 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.343968D-01 Symmetry=a1 - MO Center= 5.3D-18, -2.7D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= 2.2D-16, -3.8D-15, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.969137 4 C s 58 -1.559764 5 H s + 48 1.969136 4 C s 58 -1.559764 5 H s 60 -1.559764 6 H s 51 0.951949 4 C pz 37 0.237754 3 C pz 47 0.189774 4 C pz 6 0.165287 1 O s 20 0.165287 2 O s 43 -0.124166 4 C s 44 0.093245 4 C s Vector 18 Occ=0.000000D+00 E= 3.517046D-01 Symmetry=b1 - MO Center= 1.6D-15, 1.5D-15, 1.0D-01, r^2= 2.2D+00 + MO Center= -8.5D-18, 7.5D-16, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.907522 3 C px 49 -0.587067 4 C px @@ -3637,7 +3638,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036097 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.792408D-01 Symmetry=b2 - MO Center= -8.8D-23, -2.5D-15, 2.0D+00, r^2= 3.3D+00 + MO Center= -7.5D-18, 3.3D-15, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.897080 5 H s 60 -1.897080 6 H s @@ -3647,7 +3648,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.068655 2 O pz 32 0.064761 3 C py Vector 20 Occ=0.000000D+00 E= 5.368485D-01 Symmetry=a1 - MO Center= -1.5D-15, 5.1D-15, 9.1D-01, r^2= 3.2D+00 + MO Center= -4.1D-17, -7.3D-15, 9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.444633 3 C s 51 2.294146 4 C pz @@ -3657,7 +3658,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350917 1 O pz 23 -0.350917 2 O pz Vector 21 Occ=0.000000D+00 E= 5.491365D-01 Symmetry=a1 - MO Center= -6.7D-16, -8.6D-16, -3.6D-02, r^2= 3.8D+00 + MO Center= 3.9D-17, 1.9D-14, -3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.042356 3 C pz 48 -2.524998 4 C s @@ -3667,7 +3668,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.244924 3 C s 34 -0.212657 3 C s Vector 22 Occ=0.000000D+00 E= 6.059941D-01 Symmetry=b2 - MO Center= -4.1D-30, -6.4D-15, 2.3D-01, r^2= 3.5D+00 + MO Center= -2.6D-17, -1.2D-14, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.240579 3 C py 6 1.841330 1 O s @@ -3677,7 +3678,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.540060 1 O py 22 0.540060 2 O py Vector 23 Occ=0.000000D+00 E= 8.519665D-01 Symmetry=b1 - MO Center= 1.8D-16, 1.9D-16, 5.0D-01, r^2= 2.2D+00 + MO Center= -2.3D-16, 3.6D-16, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.907467 3 C px 31 -0.758034 3 C px @@ -3687,7 +3688,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.039202 4 C d 1 10 -0.038779 1 O d -2 Vector 24 Occ=0.000000D+00 E= 9.202742D-01 Symmetry=a1 - MO Center= -1.6D-15, 2.7D-14, 5.8D-02, r^2= 2.7D+00 + MO Center= 9.4D-16, 2.8D-14, 5.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.371669 4 C s 37 1.290139 3 C pz @@ -3697,7 +3698,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.395468 4 C pz 57 0.311611 5 H s Vector 25 Occ=0.000000D+00 E= 9.352502D-01 Symmetry=a1 - MO Center= -2.2D-14, -1.5D-15, 7.7D-01, r^2= 2.5D+00 + MO Center= -2.9D-14, -3.7D-15, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.683374 3 C pz 34 0.822403 3 C s @@ -3707,7 +3708,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.298330 1 O s 20 0.298330 2 O s Vector 26 Occ=0.000000D+00 E= 9.366177D-01 Symmetry=b1 - MO Center= 2.4D-14, 3.4D-16, 8.1D-01, r^2= 2.5D+00 + MO Center= 2.8D-14, 1.1D-17, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.213558 3 C px 49 -1.172342 4 C px @@ -3717,7 +3718,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.055024 3 C d 1 10 -0.039438 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.719237D-01 Symmetry=b2 - MO Center= -7.0D-22, 9.1D-15, -4.2D-02, r^2= 1.8D+00 + MO Center= -6.8D-17, 8.5D-15, -4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.036900 3 C py 36 -0.762304 3 C py @@ -3727,7 +3728,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.203480 1 O py 22 0.203480 2 O py Vector 28 Occ=0.000000D+00 E= 9.876862D-01 Symmetry=a1 - MO Center= -2.7D-16, -2.1D-14, 3.0D-01, r^2= 1.8D+00 + MO Center= 1.0D-16, -2.2D-14, 3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.969863 3 C pz 47 0.780125 4 C pz @@ -3737,7 +3738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.253602 2 O py 51 -0.251771 4 C pz Vector 29 Occ=0.000000D+00 E= 1.116996D+00 Symmetry=b2 - MO Center= -8.5D-21, -1.0D-14, 1.2D-01, r^2= 3.9D+00 + MO Center= 1.2D-18, 5.1D-16, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -2.779462 4 C py 36 2.756364 3 C py @@ -3747,7 +3748,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.645675 2 O pz 8 0.575039 1 O py Vector 30 Occ=0.000000D+00 E= 1.231695D+00 Symmetry=b2 - MO Center= 9.5D-22, 5.0D-14, 9.8D-01, r^2= 3.4D+00 + MO Center= 7.2D-18, -8.1D-16, 9.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.148956 4 C py 58 1.458734 5 H s @@ -3757,7 +3758,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.390203 6 H s 32 0.303079 3 C py Vector 31 Occ=0.000000D+00 E= 1.247699D+00 Symmetry=a1 - MO Center= -1.1D-16, -5.0D-15, -6.7D-01, r^2= 3.5D+00 + MO Center= -8.0D-17, 9.8D-15, -6.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.136999 3 C s 48 -1.103522 4 C s @@ -3767,7 +3768,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.379286 2 O pz 30 0.349070 3 C s Vector 32 Occ=0.000000D+00 E= 1.285026D+00 Symmetry=a1 - MO Center= -9.1D-18, -1.9D-14, 1.3D+00, r^2= 2.5D+00 + MO Center= 2.9D-16, 7.1D-16, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.143792 3 C s 51 1.745589 4 C pz @@ -3777,7 +3778,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.651159 5 H s 59 0.651159 6 H s Vector 33 Occ=0.000000D+00 E= 1.326759D+00 Symmetry=a1 - MO Center= 9.6D-17, -6.0D-15, 3.5D-01, r^2= 3.4D+00 + MO Center= 1.7D-16, 2.4D-15, 3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 3.988516 4 C s 34 -2.791725 3 C s @@ -3787,7 +3788,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.371859 1 O pz 23 -0.371859 2 O pz Vector 34 Occ=0.000000D+00 E= 1.332966D+00 Symmetry=a2 - MO Center= 2.6D-20, -3.1D-15, -7.3D-01, r^2= 2.5D+00 + MO Center= -2.9D-21, 2.7D-14, -7.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.775527 1 O px 21 -0.775527 2 O px @@ -3796,7 +3797,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.045970 2 O d -2 52 -0.041943 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.408639D+00 Symmetry=b2 - MO Center= -1.5D-20, 2.4D-14, -3.3D-01, r^2= 3.4D+00 + MO Center= 2.3D-18, 2.9D-14, -3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.271590 3 C py 8 -0.667692 1 O py @@ -3806,7 +3807,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.450428 1 O s 20 -0.450428 2 O s Vector 36 Occ=0.000000D+00 E= 1.413917D+00 Symmetry=b1 - MO Center= 1.5D-15, 5.1D-15, -7.0D-01, r^2= 2.7D+00 + MO Center= 3.5D-15, -2.7D-14, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.984059 1 O px 21 0.984059 2 O px @@ -3816,7 +3817,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044841 1 O d 1 27 0.044841 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.443625D+00 Symmetry=a1 - MO Center= -1.1D-15, -2.3D-14, 3.7D-02, r^2= 3.5D+00 + MO Center= -3.8D-15, -2.6D-14, 3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.744295 4 C s 34 -3.719508 3 C s @@ -3826,7 +3827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.545661 5 H s 60 -0.545661 6 H s Vector 38 Occ=0.000000D+00 E= 1.497054D+00 Symmetry=b2 - MO Center= -2.0D-21, -6.4D-15, 4.8D-02, r^2= 3.4D+00 + MO Center= -5.5D-18, -1.1D-14, 4.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.699560 4 C py 36 -1.201758 3 C py @@ -3836,7 +3837,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.461301 1 O s 20 0.461301 2 O s Vector 39 Occ=0.000000D+00 E= 1.739903D+00 Symmetry=b1 - MO Center= 1.3D-16, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + MO Center= 1.7D-18, 6.8D-14, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.605997 3 C d 1 55 -0.475439 4 C d 1 @@ -3846,7 +3847,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.069139 4 C px 31 -0.065138 3 C px Vector 40 Occ=0.000000D+00 E= 1.791635D+00 Symmetry=a2 - MO Center= 1.7D-25, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= 3.6D-23, -1.4D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.606115 3 C d -2 13 0.283826 1 O d 1 @@ -3856,7 +3857,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.082726 1 O px 21 -0.082726 2 O px Vector 41 Occ=0.000000D+00 E= 1.949830D+00 Symmetry=a1 - MO Center= 2.1D-17, 2.7D-14, -5.2D-01, r^2= 2.3D+00 + MO Center= 2.6D-17, 2.0D-14, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.883187 3 C pz 6 2.430688 1 O s @@ -3866,7 +3867,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.978536 2 O py 34 -0.540661 3 C s Vector 42 Occ=0.000000D+00 E= 2.095893D+00 Symmetry=a2 - MO Center= -2.0D-22, 8.7D-15, 1.2D+00, r^2= 1.0D+00 + MO Center= 4.5D-24, 7.8D-15, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.957455 4 C d -2 10 0.136843 1 O d -2 @@ -3876,7 +3877,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.052491 1 O px 21 -0.052491 2 O px Vector 43 Occ=0.000000D+00 E= 2.177125D+00 Symmetry=a1 - MO Center= -2.6D-17, 5.1D-13, -2.3D-01, r^2= 2.0D+00 + MO Center= 3.2D-17, 5.8D-13, -2.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.719542 3 C s 48 -1.432025 4 C s @@ -3886,7 +3887,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.426175 1 O d 2 28 -0.426175 2 O d 2 Vector 44 Occ=0.000000D+00 E= 2.183428D+00 Symmetry=b2 - MO Center= -3.6D-23, -3.7D-13, -4.9D-01, r^2= 2.0D+00 + MO Center= 1.2D-17, -4.3D-13, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.818688 3 C py 6 1.649081 1 O s @@ -3896,7 +3897,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.432500 1 O pz 23 -0.432500 2 O pz Vector 45 Occ=0.000000D+00 E= 2.208203D+00 Symmetry=b1 - MO Center= 2.0D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + MO Center= -2.5D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.612100 1 O d 1 27 0.612100 2 O d 1 @@ -3906,7 +3907,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.026355 1 O px 17 0.026355 2 O px Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 - MO Center= 7.4D-23, -1.2D-12, -7.4D-01, r^2= 1.8D+00 + MO Center= -1.4D-22, -1.2D-12, -7.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.514556 1 O d 1 27 -0.514556 2 O d 1 @@ -3915,7 +3916,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048443 1 O px 17 0.048443 2 O px Vector 47 Occ=0.000000D+00 E= 2.259429D+00 Symmetry=a1 - MO Center= -1.2D-16, 3.3D-13, -2.7D-01, r^2= 2.0D+00 + MO Center= 1.1D-16, 6.2D-13, -2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.860686 3 C pz 6 1.467023 1 O s @@ -3925,7 +3926,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.419875 1 O d 0 26 -0.419875 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.269993D+00 Symmetry=b2 - MO Center= -8.5D-22, -3.9D-13, -4.8D-01, r^2= 2.5D+00 + MO Center= 1.0D-17, -6.8D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.537187 3 C py 6 3.010524 1 O s @@ -3935,7 +3936,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.656365 1 O pz 23 -0.656365 2 O pz Vector 49 Occ=0.000000D+00 E= 2.422727D+00 Symmetry=b2 - MO Center= -1.6D-22, -4.2D-16, -5.0D-01, r^2= 1.8D+00 + MO Center= 8.1D-18, 4.7D-15, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.070190 3 C py 6 0.575987 1 O s @@ -3945,7 +3946,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.345780 4 C py 4 0.342026 1 O py Vector 50 Occ=0.000000D+00 E= 2.463666D+00 Symmetry=a1 - MO Center= 1.9D-17, -7.1D-14, 5.0D-01, r^2= 2.0D+00 + MO Center= 2.1D-17, -8.4D-14, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.068460 4 C s 56 -0.679627 4 C d 2 @@ -3955,7 +3956,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.309835 4 C d 0 51 -0.294769 4 C pz Vector 51 Occ=0.000000D+00 E= 2.515661D+00 Symmetry=b1 - MO Center= -7.3D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + MO Center= -5.4D-21, -1.5D-14, 1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.711021 4 C d 1 35 -0.584062 3 C px @@ -3965,7 +3966,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.292895 3 C px 49 0.282516 4 C px Vector 52 Occ=0.000000D+00 E= 2.549908D+00 Symmetry=b2 - MO Center= 1.2D-22, 1.7D-15, 6.7D-01, r^2= 2.3D+00 + MO Center= 7.3D-18, 5.1D-15, 6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.813238 3 C py 6 1.362179 1 O s @@ -3975,7 +3976,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.491975 2 O s 9 0.450888 1 O pz Vector 53 Occ=0.000000D+00 E= 2.640813D+00 Symmetry=a1 - MO Center= -2.7D-17, -3.2D-14, 7.7D-01, r^2= 1.7D+00 + MO Center= 2.0D-18, -3.1D-14, 7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.684722 4 C d 2 54 0.594046 4 C d 0 @@ -3985,7 +3986,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.368565 3 C s 6 -0.279943 1 O s Vector 54 Occ=0.000000D+00 E= 2.904684D+00 Symmetry=a1 - MO Center= -1.0D-16, -2.5D-15, 4.8D-01, r^2= 1.8D+00 + MO Center= -2.9D-18, -7.1D-15, 4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.936147 4 C s 34 -2.406892 3 C s @@ -3995,7 +3996,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.417958 1 O s 20 -0.417958 2 O s Vector 55 Occ=0.000000D+00 E= 2.971630D+00 Symmetry=b1 - MO Center= 1.4D-18, -3.5D-14, -8.0D-02, r^2= 1.7D+00 + MO Center= 1.4D-17, -2.3D-14, -8.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.941232 3 C d 1 10 -0.541547 1 O d -2 @@ -4005,7 +4006,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.098429 4 C px 13 0.076725 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.064357D+00 Symmetry=a2 - MO Center= -5.3D-23, 9.6D-15, -3.6D-01, r^2= 1.6D+00 + MO Center= 3.5D-24, -2.6D-15, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.010633 3 C d -2 10 0.518786 1 O d -2 @@ -4014,7 +4015,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.237541 2 O px 52 -0.142629 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.235442D+00 Symmetry=b2 - MO Center= -2.7D-24, 1.5D-13, -2.9D-01, r^2= 2.1D+00 + MO Center= 3.7D-20, 2.6D-14, -2.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.306711 1 O s 20 -2.306711 2 O s @@ -4024,7 +4025,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.811022 1 O pz 23 -0.811022 2 O pz Vector 58 Occ=0.000000D+00 E= 3.316408D+00 Symmetry=a1 - MO Center= 5.7D-18, -3.0D-13, -5.6D-01, r^2= 2.1D+00 + MO Center= 5.9D-19, -1.4D-13, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -2.365258 3 C s 6 2.163083 1 O s @@ -4034,7 +4035,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.656577 2 O d 2 2 -0.630528 1 O s Vector 59 Occ=0.000000D+00 E= 3.500241D+00 Symmetry=b2 - MO Center= 1.1D-25, 1.3D-13, -2.9D-02, r^2= 2.0D+00 + MO Center= -2.4D-20, 9.3D-14, -2.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.413976 1 O s 20 -1.413976 2 O s @@ -4044,7 +4045,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.544324 1 O d 2 28 0.544324 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.560696D+00 Symmetry=a1 - MO Center= 2.3D-18, 1.1D-14, -2.4D-01, r^2= 1.7D+00 + MO Center= -3.3D-18, 5.9D-15, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.108024 3 C d 0 42 0.705774 3 C d 2 @@ -4060,9 +4061,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 309.597191448702 0.000000000000 0.000000000000 - 0.000000000000 162.088192215380 0.000000000000 - 0.000000000000 0.000000000000 147.508999233322 + 309.597191424950 0.000000000000 0.000000000000 + 0.000000000000 162.088192209920 0.000000000000 + 0.000000000000 0.000000000000 147.508999215029 Multipole analysis of the density --------------------------------- @@ -4071,27 +4072,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.641852 0.411375 0.411375 -0.180898 2 2 0 0 -21.033394 -10.516697 -10.516697 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -28.506898 -52.659222 -52.659222 76.811545 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -28.300885 -61.341251 -61.341251 94.381616 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values Line search: step= 1.00 grad=-7.3D-04 hess= 4.5D-04 energy= -226.757535 mode=downhill new step= 0.82 predicted energy= -226.757549 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 2 @@ -4109,8 +4110,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 o 8.0000 0.00000000 1.11219940 -0.71860185 3 c 6.0000 0.00000000 0.00000000 -0.06793948 4 c 6.0000 0.00000000 0.00000000 1.34088788 - 5 h 1.0000 0.00000000 -0.92568805 1.90137750 - 6 h 1.0000 0.00000000 0.92568805 1.90137750 + 5 h 1.0000 0.00000000 -0.92568805 1.90137751 + 6 h 1.0000 0.00000000 0.92568805 1.90137751 Atomic Mass ----------- @@ -4120,13 +4121,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7231993728 + Effective nuclear repulsion energy (a.u.) 104.7231993431 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1080623789 + 0.0000000000 0.0000000000 -0.1080623978 Symmetry information -------------------- @@ -4190,8 +4191,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.00000000 2.10175211 -1.35796059 1.720 3 0.00000000 0.00000000 -0.12838699 2.000 4 0.00000000 0.00000000 2.53391068 2.000 - 5 0.00000000 -1.74929676 3.59308248 1.300 - 6 0.00000000 1.74929676 3.59308248 1.300 + 5 0.00000000 -1.74929676 3.59308249 1.300 + 6 0.00000000 1.74929676 3.59308249 1.300 number of segments per atom = 320 number of points per atom = 320 atom ( nspa, nppa ) @@ -4292,13 +4293,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b1 - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -4309,35 +4310,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25680056 + Heap Space remaining (MW): 25.75 25745588 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7575451518 -3.31D+02 9.59D-05 2.91D-05 6.9 - d= 0,ls=0.0,diis 2 -226.7575495152 -4.36D-06 3.12D-05 2.00D-06 7.1 - d= 0,ls=0.0,diis 3 -226.7575497913 -2.76D-07 8.61D-06 2.88D-07 7.3 + d= 0,ls=0.0,diis 1 -226.7575451518 -3.31D+02 9.59D-05 2.91D-05 11.3 + d= 0,ls=0.0,diis 2 -226.7575495151 -4.36D-06 3.12D-05 2.00D-06 11.6 + d= 0,ls=0.0,diis 3 -226.7575497912 -2.76D-07 8.61D-06 2.88D-07 11.9 - Total DFT energy = -226.757549791256 - One electron energy = -548.203920761096 - Coulomb energy = 231.960797378859 - Exchange-Corr. energy = -28.162904102561 - Nuclear repulsion energy = 104.723199372818 + Total DFT energy = -226.757549791176 + One electron energy = -548.203920700450 + Coulomb energy = 231.960797347555 + Exchange-Corr. energy = -28.162904101641 + Nuclear repulsion energy = 104.723199343127 - COSMO energy = 12.925278320724 + COSMO energy = 12.925278320233 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.7s + Total iterative time = 1.0s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757549791256 + sol phase energy = -226.757549791176 Occupations of the irreducible representations ---------------------------------------------- @@ -4354,31 +4355,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040549D+01 Symmetry=b2 - MO Center= -1.5D-32, 2.0D-15, -7.2D-01, r^2= 1.3D+00 + MO Center= 1.9D-32, -3.6D-15, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704196 1 O s 15 -0.704196 2 O s Vector 2 Occ=2.000000D+00 E=-2.040543D+01 Symmetry=a1 - MO Center= 1.4D-18, -2.0D-15, -7.2D-01, r^2= 1.3D+00 + MO Center= 9.1D-19, 3.2D-15, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704178 1 O s 15 0.704178 2 O s Vector 3 Occ=2.000000D+00 E=-1.124535D+01 Symmetry=a1 - MO Center= 8.8D-18, -2.0D-17, -6.8D-02, r^2= 2.7D-02 + MO Center= 6.6D-20, -1.2D-17, -6.8D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996229 3 C s Vector 4 Occ=2.000000D+00 E=-1.109204D+01 Symmetry=a1 - MO Center= -1.0D-17, -1.8D-17, 1.3D+00, r^2= 2.7D-02 + MO Center= 4.4D-18, -3.4D-18, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996075 4 C s Vector 5 Occ=2.000000D+00 E=-1.274623D+00 Symmetry=a1 - MO Center= -8.4D-16, 2.6D-15, -5.3D-01, r^2= 1.2D+00 + MO Center= -2.4D-16, 1.1D-14, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297543 1 O s 20 0.297543 2 O s @@ -4388,7 +4389,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.090985 3 C pz 4 0.080223 1 O py Vector 6 Occ=2.000000D+00 E=-1.163633D+00 Symmetry=b2 - MO Center= -3.7D-19, -2.6D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= 4.6D-19, -1.2D-14, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367177 1 O s 20 -0.367177 2 O s @@ -4398,7 +4399,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.047391 2 O py 5 0.042779 1 O pz Vector 7 Occ=2.000000D+00 E=-8.648131D-01 Symmetry=a1 - MO Center= 3.9D-32, -1.5D-16, 9.3D-01, r^2= 1.4D+00 + MO Center= -4.2D-16, -1.9D-15, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323090 4 C s 48 0.317507 4 C s @@ -4408,7 +4409,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.115798 6 H s 34 0.100019 3 C s Vector 8 Occ=2.000000D+00 E=-6.269228D-01 Symmetry=a1 - MO Center= -1.8D-17, 7.0D-15, 2.4D-01, r^2= 3.0D+00 + MO Center= -8.0D-17, -1.7D-15, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272117 3 C s 47 -0.221149 4 C pz @@ -4418,7 +4419,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152377 1 O py 22 -0.152377 2 O py Vector 9 Occ=2.000000D+00 E=-5.357161D-01 Symmetry=a1 - MO Center= 1.5D-15, 1.2D-13, 1.7D-01, r^2= 2.5D+00 + MO Center= 8.3D-16, -6.5D-13, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330587 3 C pz 4 -0.266354 1 O py @@ -4428,7 +4429,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.116078 2 O s 57 -0.107387 5 H s Vector 10 Occ=2.000000D+00 E=-5.335611D-01 Symmetry=b2 - MO Center= -2.7D-16, -1.3D-13, 8.1D-02, r^2= 2.8D+00 + MO Center= 2.8D-28, 6.7D-13, 8.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283712 3 C py 46 0.238833 4 C py @@ -4438,7 +4439,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154426 4 C py 6 0.145499 1 O s Vector 11 Occ=2.000000D+00 E=-4.864491D-01 Symmetry=b1 - MO Center= -7.1D-16, -1.2D-14, -4.0D-01, r^2= 1.7D+00 + MO Center= 8.7D-17, 6.4D-15, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.323991 1 O px 17 0.323991 2 O px @@ -4447,7 +4448,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.118419 4 C px 49 0.089889 4 C px Vector 12 Occ=2.000000D+00 E=-4.566774D-01 Symmetry=b2 - MO Center= -2.3D-30, 4.8D-15, 8.0D-01, r^2= 2.9D+00 + MO Center= -4.2D-16, -1.3D-14, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311776 4 C py 58 -0.244261 5 H s @@ -4457,7 +4458,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161669 1 O py 22 0.161669 2 O py Vector 13 Occ=2.000000D+00 E=-3.422453D-01 Symmetry=a1 - MO Center= 9.1D-17, 8.3D-15, -3.9D-01, r^2= 2.2D+00 + MO Center= -2.2D-16, 1.7D-14, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384771 1 O pz 19 0.384771 2 O pz @@ -4467,7 +4468,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.113311 5 H s 60 0.113311 6 H s Vector 14 Occ=2.000000D+00 E=-3.352393D-01 Symmetry=a2 - MO Center= 1.7D-16, 1.3D-14, -7.0D-01, r^2= 1.9D+00 + MO Center= 6.6D-16, -8.6D-15, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428530 1 O px 17 -0.428530 2 O px @@ -4475,7 +4476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.041249 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.215007D-01 Symmetry=b2 - MO Center= 7.5D-17, -9.8D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= -1.6D-16, -2.0D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316945 1 O py 18 0.316945 2 O py @@ -4485,7 +4486,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.108356 3 C py 46 -0.080276 4 C py Vector 16 Occ=2.000000D+00 E=-2.138555D-01 Symmetry=b1 - MO Center= 2.2D-16, -2.1D-15, 9.4D-01, r^2= 2.0D+00 + MO Center= 1.7D-16, 1.7D-15, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.554398 4 C px 45 0.441739 4 C px @@ -4495,7 +4496,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.037368 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.346612D-01 Symmetry=a1 - MO Center= 1.5D-16, -4.7D-14, 1.9D+00, r^2= 3.3D+00 + MO Center= 7.4D-16, 1.0D-14, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.967054 4 C s 58 -1.560112 5 H s @@ -4505,7 +4506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.123985 4 C s 44 0.092772 4 C s Vector 18 Occ=0.000000D+00 E= 3.527490D-01 Symmetry=b1 - MO Center= -1.1D-15, 2.2D-15, 1.0D-01, r^2= 2.2D+00 + MO Center= -2.6D-16, 1.3D-15, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910145 3 C px 49 -0.589856 4 C px @@ -4515,7 +4516,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036149 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.793550D-01 Symmetry=b2 - MO Center= -1.0D-17, 4.3D-14, 2.0D+00, r^2= 3.3D+00 + MO Center= -6.3D-18, -9.5D-15, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.900720 5 H s 60 -1.900720 6 H s @@ -4525,7 +4526,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.068355 2 O pz 32 0.064246 3 C py Vector 20 Occ=0.000000D+00 E= 5.377012D-01 Symmetry=a1 - MO Center= 1.0D-15, 4.6D-16, 9.2D-01, r^2= 3.2D+00 + MO Center= 4.7D-16, -7.9D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.474054 3 C s 51 2.308106 4 C pz @@ -4535,7 +4536,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350644 1 O pz 23 -0.350644 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488421D-01 Symmetry=a1 - MO Center= 2.6D-17, 3.4D-14, -3.9D-02, r^2= 3.8D+00 + MO Center= -7.0D-16, -2.2D-15, -3.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.042802 3 C pz 48 -2.536906 4 C s @@ -4545,7 +4546,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243775 3 C s 34 -0.206687 3 C s Vector 22 Occ=0.000000D+00 E= 6.068513D-01 Symmetry=b2 - MO Center= -2.4D-18, -3.5D-14, 2.2D-01, r^2= 3.5D+00 + MO Center= -7.4D-17, -1.1D-15, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.261367 3 C py 6 1.854212 1 O s @@ -4555,7 +4556,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.542940 1 O py 22 0.542940 2 O py Vector 23 Occ=0.000000D+00 E= 8.518307D-01 Symmetry=b1 - MO Center= -1.7D-15, 4.9D-16, 5.0D-01, r^2= 2.2D+00 + MO Center= -3.1D-16, 5.1D-16, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.908636 3 C px 31 -0.757101 3 C px @@ -4565,7 +4566,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.039506 4 C d 1 10 -0.038778 1 O d -2 Vector 24 Occ=0.000000D+00 E= 9.210604D-01 Symmetry=a1 - MO Center= -4.8D-16, 2.9D-14, -2.8D-03, r^2= 2.7D+00 + MO Center= 6.2D-16, 3.0D-14, -2.8D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.388361 4 C s 37 1.356236 3 C pz @@ -4575,7 +4576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.389823 4 C pz 57 0.297545 5 H s Vector 25 Occ=0.000000D+00 E= 9.356133D-01 Symmetry=a1 - MO Center= 1.8D-14, -1.3D-15, 8.2D-01, r^2= 2.5D+00 + MO Center= 9.4D-15, -1.3D-15, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.655145 3 C pz 34 0.853544 3 C s @@ -4585,7 +4586,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.285680 1 O s 20 0.285680 2 O s Vector 26 Occ=0.000000D+00 E= 9.368433D-01 Symmetry=b1 - MO Center= -1.6D-14, 1.4D-17, 8.1D-01, r^2= 2.5D+00 + MO Center= -9.6D-15, 1.3D-17, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.214875 3 C px 49 -1.173291 4 C px @@ -4595,7 +4596,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.055291 3 C d 1 10 -0.039635 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.732483D-01 Symmetry=b2 - MO Center= 3.1D-17, 1.4D-14, -4.0D-02, r^2= 1.8D+00 + MO Center= 3.0D-17, 6.9D-15, -4.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.036569 3 C py 36 -0.763653 3 C py @@ -4605,7 +4606,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.204559 1 O py 22 0.204559 2 O py Vector 28 Occ=0.000000D+00 E= 9.894164D-01 Symmetry=a1 - MO Center= 3.2D-16, -2.7D-14, 3.1D-01, r^2= 1.8D+00 + MO Center= -4.6D-16, -2.4D-14, 3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.959113 3 C pz 34 0.778518 3 C s @@ -4615,7 +4616,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.250521 1 O py 22 -0.250521 2 O py Vector 29 Occ=0.000000D+00 E= 1.117326D+00 Symmetry=b2 - MO Center= -1.3D-17, 8.8D-15, 1.2D-01, r^2= 3.9D+00 + MO Center= -1.3D-17, -2.2D-15, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -2.778464 4 C py 36 2.758302 3 C py @@ -4625,7 +4626,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.644809 2 O pz 8 0.575951 1 O py Vector 30 Occ=0.000000D+00 E= 1.231692D+00 Symmetry=b2 - MO Center= 6.4D-18, 5.2D-14, 9.7D-01, r^2= 3.4D+00 + MO Center= -5.0D-18, 4.6D-14, 9.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.164124 4 C py 58 1.462952 5 H s @@ -4635,7 +4636,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.387143 6 H s 32 0.306614 3 C py Vector 31 Occ=0.000000D+00 E= 1.247370D+00 Symmetry=a1 - MO Center= -3.0D-16, -1.8D-14, -6.7D-01, r^2= 3.5D+00 + MO Center= -1.8D-16, -1.9D-14, -6.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.128442 3 C s 48 -1.091888 4 C s @@ -4645,7 +4646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.380738 2 O pz 30 0.354751 3 C s Vector 32 Occ=0.000000D+00 E= 1.285526D+00 Symmetry=a1 - MO Center= 7.3D-16, -2.4D-14, 1.3D+00, r^2= 2.5D+00 + MO Center= 5.1D-17, -1.3D-14, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.143627 3 C s 51 1.745122 4 C pz @@ -4655,7 +4656,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.650845 5 H s 59 0.650845 6 H s Vector 33 Occ=0.000000D+00 E= 1.327157D+00 Symmetry=a1 - MO Center= -2.0D-16, -9.6D-15, 3.5D-01, r^2= 3.4D+00 + MO Center= -9.6D-17, 4.6D-15, 3.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.006645 4 C s 34 -2.829916 3 C s @@ -4665,7 +4666,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.371076 1 O pz 23 -0.371076 2 O pz Vector 34 Occ=0.000000D+00 E= 1.332958D+00 Symmetry=a2 - MO Center= -7.3D-23, -3.5D-16, -7.2D-01, r^2= 2.5D+00 + MO Center= -7.3D-23, 1.2D-14, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.775679 1 O px 21 -0.775679 2 O px @@ -4674,7 +4675,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.045997 2 O d -2 52 -0.042317 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.408710D+00 Symmetry=b2 - MO Center= -2.9D-18, -1.7D-15, -3.4D-01, r^2= 3.3D+00 + MO Center= 1.3D-17, 8.4D-15, -3.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.259477 3 C py 8 -0.667391 1 O py @@ -4684,7 +4685,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.446728 1 O s 20 -0.446728 2 O s Vector 36 Occ=0.000000D+00 E= 1.414594D+00 Symmetry=b1 - MO Center= 1.0D-17, 3.9D-16, -7.0D-01, r^2= 2.7D+00 + MO Center= 8.4D-17, -1.2D-14, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.985455 1 O px 21 0.985455 2 O px @@ -4694,7 +4695,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044769 1 O d 1 27 0.044769 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.443817D+00 Symmetry=a1 - MO Center= -6.6D-16, 2.8D-15, 4.1D-02, r^2= 3.5D+00 + MO Center= 5.3D-18, -1.6D-14, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.761408 4 C s 34 -3.736476 3 C s @@ -4704,7 +4705,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.548900 5 H s 60 -0.548900 6 H s Vector 38 Occ=0.000000D+00 E= 1.499156D+00 Symmetry=b2 - MO Center= 6.2D-18, -1.2D-14, 6.3D-02, r^2= 3.4D+00 + MO Center= 6.7D-18, -6.4D-15, 6.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.713584 4 C py 36 -1.224153 3 C py @@ -4714,7 +4715,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.470751 1 O s 20 0.470751 2 O s Vector 39 Occ=0.000000D+00 E= 1.740298D+00 Symmetry=b1 - MO Center= -1.9D-17, 7.3D-14, 2.2D-01, r^2= 1.6D+00 + MO Center= 1.0D-16, 7.5D-14, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.605447 3 C d 1 55 -0.475337 4 C d 1 @@ -4724,7 +4725,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.069386 4 C px 31 -0.063620 3 C px Vector 40 Occ=0.000000D+00 E= 1.791785D+00 Symmetry=a2 - MO Center= -1.2D-21, -1.9D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= 6.2D-23, -2.1D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.605390 3 C d -2 13 0.283354 1 O d 1 @@ -4734,7 +4735,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.082414 1 O px 21 -0.082414 2 O px Vector 41 Occ=0.000000D+00 E= 1.951172D+00 Symmetry=a1 - MO Center= -2.5D-18, 2.9D-14, -5.2D-01, r^2= 2.3D+00 + MO Center= -2.3D-17, 2.2D-14, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.888053 3 C pz 6 2.433705 1 O s @@ -4744,7 +4745,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.979901 2 O py 34 -0.532869 3 C s Vector 42 Occ=0.000000D+00 E= 2.096409D+00 Symmetry=a2 - MO Center= 3.7D-23, 6.9D-15, 1.2D+00, r^2= 1.0D+00 + MO Center= 6.0D-22, 7.2D-15, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.956768 4 C d -2 10 0.138444 1 O d -2 @@ -4754,7 +4755,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.053145 1 O px 21 -0.053145 2 O px Vector 43 Occ=0.000000D+00 E= 2.179478D+00 Symmetry=a1 - MO Center= -4.0D-17, 9.9D-13, -2.4D-01, r^2= 2.0D+00 + MO Center= -7.5D-18, 1.1D-12, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.761058 3 C s 48 -1.440246 4 C s @@ -4764,7 +4765,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.428971 1 O d 2 28 -0.428971 2 O d 2 Vector 44 Occ=0.000000D+00 E= 2.183029D+00 Symmetry=b2 - MO Center= -8.7D-18, -8.4D-13, -4.9D-01, r^2= 2.0D+00 + MO Center= -8.7D-17, -9.7D-13, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.841080 3 C py 6 1.671467 1 O s @@ -4774,7 +4775,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.437249 1 O pz 23 -0.437249 2 O pz Vector 45 Occ=0.000000D+00 E= 2.208727D+00 Symmetry=b1 - MO Center= -2.2D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + MO Center= 9.1D-18, 1.2D-12, -4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.612924 1 O d 1 27 0.612924 2 O d 1 @@ -4784,7 +4785,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.026632 1 O px 17 0.026632 2 O px Vector 46 Occ=0.000000D+00 E= 2.236759D+00 Symmetry=a2 - MO Center= 1.1D-21, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + MO Center= 4.0D-21, -1.2D-12, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.515202 1 O d 1 27 -0.515202 2 O d 1 @@ -4793,7 +4794,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048383 1 O px 17 0.048383 2 O px Vector 47 Occ=0.000000D+00 E= 2.260223D+00 Symmetry=a1 - MO Center= 3.1D-17, 6.7D-13, -2.5D-01, r^2= 2.0D+00 + MO Center= 2.6D-17, 7.7D-13, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.871977 3 C pz 6 1.448832 1 O s @@ -4803,7 +4804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.417063 1 O d 0 26 -0.417063 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.271803D+00 Symmetry=b2 - MO Center= 1.5D-17, -7.2D-13, -4.8D-01, r^2= 2.5D+00 + MO Center= 5.1D-17, -8.3D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.541762 3 C py 6 3.011122 1 O s @@ -4813,7 +4814,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.660803 5 H s 60 0.660803 6 H s Vector 49 Occ=0.000000D+00 E= 2.422289D+00 Symmetry=b2 - MO Center= 2.9D-18, -6.4D-15, -5.0D-01, r^2= 1.8D+00 + MO Center= -1.5D-18, 3.2D-16, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.083689 3 C py 6 0.587256 1 O s @@ -4823,7 +4824,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.354152 4 C py 4 0.341724 1 O py Vector 50 Occ=0.000000D+00 E= 2.465724D+00 Symmetry=a1 - MO Center= -4.2D-17, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + MO Center= -9.8D-18, -8.0D-14, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.061335 4 C s 56 -0.678752 4 C d 2 @@ -4833,7 +4834,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.310658 4 C d 0 51 -0.296340 4 C pz Vector 51 Occ=0.000000D+00 E= 2.517884D+00 Symmetry=b1 - MO Center= 7.5D-18, -1.8D-14, 1.5D-01, r^2= 2.3D+00 + MO Center= -6.9D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.710203 4 C d 1 35 -0.585500 3 C px @@ -4843,7 +4844,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.295857 3 C px 49 0.283058 4 C px Vector 52 Occ=0.000000D+00 E= 2.551801D+00 Symmetry=b2 - MO Center= -1.4D-18, 3.1D-15, 6.8D-01, r^2= 2.2D+00 + MO Center= 6.4D-18, 1.7D-15, 6.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.817554 3 C py 6 1.366271 1 O s @@ -4853,7 +4854,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.493972 2 O s 9 0.449739 1 O pz Vector 53 Occ=0.000000D+00 E= 2.644171D+00 Symmetry=a1 - MO Center= -1.1D-17, -2.9D-14, 7.7D-01, r^2= 1.7D+00 + MO Center= -1.1D-17, -3.1D-14, 7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.682922 4 C d 2 54 0.595378 4 C d 0 @@ -4863,7 +4864,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.371819 3 C s 6 -0.280157 1 O s Vector 54 Occ=0.000000D+00 E= 2.907071D+00 Symmetry=a1 - MO Center= -2.8D-19, -2.3D-15, 4.8D-01, r^2= 1.8D+00 + MO Center= 5.9D-18, 4.7D-15, 4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.942934 4 C s 34 -2.415989 3 C s @@ -4873,7 +4874,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.416496 1 O s 20 -0.416496 2 O s Vector 55 Occ=0.000000D+00 E= 2.973794D+00 Symmetry=b1 - MO Center= 1.8D-17, -3.6D-14, -7.6D-02, r^2= 1.7D+00 + MO Center= 4.6D-17, -3.5D-14, -7.6D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.942942 3 C d 1 10 -0.540720 1 O d -2 @@ -4883,7 +4884,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.099865 4 C px 13 0.074644 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.067119D+00 Symmetry=a2 - MO Center= -4.8D-23, 1.3D-14, -3.6D-01, r^2= 1.6D+00 + MO Center= 2.5D-23, 1.2D-14, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.012367 3 C d -2 10 0.519859 1 O d -2 @@ -4892,7 +4893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.237826 2 O px 52 -0.143556 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.238877D+00 Symmetry=b2 - MO Center= 3.5D-20, 2.4D-13, -3.0D-01, r^2= 2.1D+00 + MO Center= 9.2D-20, 2.0D-13, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.322913 1 O s 20 -2.322913 2 O s @@ -4902,7 +4903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.813496 1 O pz 23 -0.813496 2 O pz Vector 58 Occ=0.000000D+00 E= 3.318202D+00 Symmetry=a1 - MO Center= 9.1D-19, -3.5D-13, -5.6D-01, r^2= 2.1D+00 + MO Center= 6.6D-19, -2.2D-13, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -2.363003 3 C s 6 2.167684 1 O s @@ -4912,7 +4913,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.658312 2 O d 2 2 -0.630765 1 O s Vector 59 Occ=0.000000D+00 E= 3.503200D+00 Symmetry=b2 - MO Center= -4.3D-21, 8.9D-14, -2.1D-02, r^2= 2.0D+00 + MO Center= -1.1D-20, -3.4D-15, -2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.390850 1 O s 20 -1.390850 2 O s @@ -4922,7 +4923,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.542604 1 O d 2 28 0.542604 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.564443D+00 Symmetry=a1 - MO Center= 4.1D-20, 4.3D-15, -2.4D-01, r^2= 1.7D+00 + MO Center= 1.3D-18, 5.1D-15, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.112029 3 C d 0 42 0.706564 3 C d 2 @@ -4938,9 +4939,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.811561174372 0.000000000000 0.000000000000 - 0.000000000000 161.332980492070 0.000000000000 - 0.000000000000 0.000000000000 147.478580682302 + 308.811561367808 0.000000000000 0.000000000000 + 0.000000000000 161.332980690961 0.000000000000 + 0.000000000000 0.000000000000 147.478580676847 Multipole analysis of the density --------------------------------- @@ -4950,15 +4951,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.633844 0.370953 0.370953 -0.108062 2 2 0 0 -21.024470 -10.512235 -10.512235 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -28.504553 -52.651211 -52.651211 76.797869 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -28.271678 -61.110096 -61.110096 93.948514 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -28.271678 -61.110097 -61.110097 93.948515 Parallel integral file used 13 records with 0 large values @@ -5030,7 +5031,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 o 0.000000 -2.101752 -1.357961 0.000000 -0.000937 -0.000718 - 2 o 0.000000 2.101752 -1.357961 0.000000 0.000937 -0.000718 + 2 o 0.000000 2.101752 -1.357961 -0.000000 0.000937 -0.000718 3 c 0.000000 0.000000 -0.128387 0.000000 0.000000 0.002314 4 c 0.000000 0.000000 2.533911 0.000000 0.000000 -0.001063 5 h 0.000000 -1.749297 3.593082 0.000000 -0.000201 0.000092 @@ -5039,15 +5040,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.05 | 0.24 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.05 | 0.24 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -226.75754979 -3.0D-04 0.00117 0.00049 0.01229 0.02601 7.5 +@ 2 -226.75754979 -3.0D-04 0.00117 0.00049 0.01229 0.02601 12.4 @@ -5070,14 +5071,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 Bend 3 4 5 121.19425 -0.00001 10 Bend 3 4 6 121.19425 -0.00001 11 Bend 5 4 6 117.61150 0.00002 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 + 12 Torsion 1 3 4 5 0.00000 -0.00000 + 13 Torsion 1 3 4 6 180.00000 -0.00000 + 14 Torsion 2 3 4 5 180.00000 -0.00000 + 15 Torsion 2 3 4 6 0.00000 -0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. NWChem DFT Module ----------------- @@ -5230,13 +5231,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b1 - Time after variat. SCF: 7.6 - Time prior to 1st pass: 7.6 + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -5247,36 +5248,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25680056 + Heap Space remaining (MW): 25.75 25745588 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7575495163 -3.32D+02 8.36D-05 2.34D-05 7.8 - d= 0,ls=0.0,diis 2 -226.7575534982 -3.98D-06 3.01D-05 2.11D-06 8.0 - d= 0,ls=0.0,diis 3 -226.7575539022 -4.04D-07 1.16D-05 6.51D-07 8.2 - d= 0,ls=0.0,diis 4 -226.7575539805 -7.83D-08 5.96D-06 3.49D-08 8.4 + d= 0,ls=0.0,diis 1 -226.7575495163 -3.32D+02 8.36D-05 2.34D-05 12.9 + d= 0,ls=0.0,diis 2 -226.7575534982 -3.98D-06 3.01D-05 2.11D-06 13.2 + d= 0,ls=0.0,diis 3 -226.7575539023 -4.04D-07 1.16D-05 6.51D-07 13.5 + d= 0,ls=0.0,diis 4 -226.7575539806 -7.83D-08 5.96D-06 3.49D-08 13.8 - Total DFT energy = -226.757553980528 - One electron energy = -548.295679817736 - Coulomb energy = 232.006719475332 - Exchange-Corr. energy = -28.164350090411 - Nuclear repulsion energy = 104.770554967956 + Total DFT energy = -226.757553980566 + One electron energy = -548.295679816074 + Coulomb energy = 232.006719474330 + Exchange-Corr. energy = -28.164350090341 + Nuclear repulsion energy = 104.770554967241 - COSMO energy = 12.925201484332 + COSMO energy = 12.925201484278 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.9s + Total iterative time = 1.2s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757553980528 + sol phase energy = -226.757553980566 Occupations of the irreducible representations ---------------------------------------------- @@ -5293,31 +5294,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040554D+01 Symmetry=b2 - MO Center= 1.7D-33, -9.5D-11, -7.2D-01, r^2= 1.2D+00 + MO Center= 2.1D-32, -6.2D-11, -7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704196 1 O s 15 -0.704196 2 O s Vector 2 Occ=2.000000D+00 E=-2.040547D+01 Symmetry=a1 - MO Center= -6.4D-38, 9.5D-11, -7.2D-01, r^2= 1.2D+00 + MO Center= -9.8D-18, 6.2D-11, -7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704177 1 O s 15 0.704177 2 O s Vector 3 Occ=2.000000D+00 E=-1.124529D+01 Symmetry=a1 - MO Center= -1.9D-18, 4.7D-18, -6.9D-02, r^2= 2.7D-02 + MO Center= 7.9D-18, 1.7D-17, -6.9D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996228 3 C s Vector 4 Occ=2.000000D+00 E=-1.109176D+01 Symmetry=a1 - MO Center= 7.0D-19, 3.3D-18, 1.3D+00, r^2= 2.7D-02 + MO Center= 2.3D-18, 4.0D-18, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996075 4 C s Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 - MO Center= 5.2D-16, 4.5D-15, -5.3D-01, r^2= 1.2D+00 + MO Center= 1.5D-15, 4.7D-15, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297182 1 O s 20 0.297182 2 O s @@ -5327,7 +5328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.091440 3 C pz 4 0.080492 1 O py Vector 6 Occ=2.000000D+00 E=-1.164325D+00 Symmetry=b2 - MO Center= -4.8D-19, -5.0D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= -1.9D-19, -4.8D-15, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366829 1 O s 20 -0.366829 2 O s @@ -5337,7 +5338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.047613 2 O py 5 0.042961 1 O pz Vector 7 Occ=2.000000D+00 E=-8.642408D-01 Symmetry=a1 - MO Center= -4.0D-16, -1.9D-15, 9.3D-01, r^2= 1.4D+00 + MO Center= -5.8D-17, -2.0D-15, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323110 4 C s 48 0.317682 4 C s @@ -5347,7 +5348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.116027 6 H s 34 0.100057 3 C s Vector 8 Occ=2.000000D+00 E=-6.269534D-01 Symmetry=a1 - MO Center= -6.5D-16, 3.3D-15, 2.3D-01, r^2= 3.0D+00 + MO Center= -4.8D-32, 3.5D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272109 3 C s 47 -0.220186 4 C pz @@ -5357,7 +5358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152925 1 O py 22 -0.152925 2 O py Vector 9 Occ=2.000000D+00 E=-5.360481D-01 Symmetry=a1 - MO Center= 2.4D-31, 2.1D-16, 1.7D-01, r^2= 2.5D+00 + MO Center= -3.0D-32, 8.8D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330314 3 C pz 4 -0.265986 1 O py @@ -5367,7 +5368,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.115622 2 O s 57 -0.107569 5 H s Vector 10 Occ=2.000000D+00 E=-5.336727D-01 Symmetry=b2 - MO Center= -8.9D-16, 3.8D-15, 6.9D-02, r^2= 2.8D+00 + MO Center= 6.6D-33, 1.5D-15, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284752 3 C py 46 0.237048 4 C py @@ -5377,7 +5378,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.153671 4 C py 6 0.146038 1 O s Vector 11 Occ=2.000000D+00 E=-4.869583D-01 Symmetry=b1 - MO Center= 6.5D-16, -4.2D-16, -4.0D-01, r^2= 1.7D+00 + MO Center= -1.6D-15, 6.8D-17, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324171 1 O px 17 0.324171 2 O px @@ -5386,7 +5387,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.117748 4 C px 49 0.089403 4 C px Vector 12 Occ=2.000000D+00 E=-4.569512D-01 Symmetry=b2 - MO Center= 5.8D-16, -3.6D-15, 8.1D-01, r^2= 2.9D+00 + MO Center= 4.4D-16, 6.5D-16, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.313019 4 C py 58 -0.244860 5 H s @@ -5396,7 +5397,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.160984 1 O py 22 0.160984 2 O py Vector 13 Occ=2.000000D+00 E=-3.421719D-01 Symmetry=a1 - MO Center= 8.5D-17, 6.7D-15, -3.8D-01, r^2= 2.2D+00 + MO Center= 1.9D-17, 5.7D-15, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384479 1 O pz 19 0.384479 2 O pz @@ -5406,7 +5407,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.113599 5 H s 60 0.113599 6 H s Vector 14 Occ=2.000000D+00 E=-3.353690D-01 Symmetry=a2 - MO Center= -1.5D-16, 7.8D-15, -7.0D-01, r^2= 1.9D+00 + MO Center= -5.8D-16, 5.0D-15, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428579 1 O px 17 -0.428579 2 O px @@ -5414,7 +5415,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.041354 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.216283D-01 Symmetry=b2 - MO Center= 4.9D-16, -7.3D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= 4.6D-16, -5.5D-15, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316949 1 O py 18 0.316949 2 O py @@ -5424,7 +5425,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.108392 3 C py 46 -0.080415 4 C py Vector 16 Occ=2.000000D+00 E=-2.135461D-01 Symmetry=b1 - MO Center= -5.4D-16, -7.5D-15, 9.4D-01, r^2= 2.0D+00 + MO Center= -7.4D-17, -4.9D-15, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555208 4 C px 45 0.441986 4 C px @@ -5434,7 +5435,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.037307 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.347643D-01 Symmetry=a1 - MO Center= 6.4D-16, -1.3D-14, 1.9D+00, r^2= 3.3D+00 + MO Center= 1.3D-17, -2.1D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969021 4 C s 58 -1.560862 5 H s @@ -5444,7 +5445,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.124028 4 C s 44 0.092758 4 C s Vector 18 Occ=0.000000D+00 E= 3.531692D-01 Symmetry=b1 - MO Center= -1.8D-15, 1.2D-15, 9.9D-02, r^2= 2.2D+00 + MO Center= 1.2D-15, 8.1D-16, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910817 3 C px 49 -0.588323 4 C px @@ -5454,7 +5455,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036139 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.796092D-01 Symmetry=b2 - MO Center= -8.7D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + MO Center= -1.6D-18, 4.7D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.901823 5 H s 60 -1.901823 6 H s @@ -5464,7 +5465,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.068192 2 O pz 32 0.063470 3 C py Vector 20 Occ=0.000000D+00 E= 5.376769D-01 Symmetry=a1 - MO Center= 3.2D-16, 4.6D-15, 9.2D-01, r^2= 3.2D+00 + MO Center= -9.3D-16, 1.1D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.471045 3 C s 51 2.308334 4 C pz @@ -5474,7 +5475,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.351093 1 O pz 23 -0.351093 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488223D-01 Symmetry=a1 - MO Center= 4.0D-16, -1.4D-14, -4.5D-02, r^2= 3.8D+00 + MO Center= -1.4D-15, 1.2D-14, -4.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.043963 3 C pz 48 -2.526870 4 C s @@ -5484,7 +5485,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243987 3 C s 34 -0.230983 3 C s Vector 22 Occ=0.000000D+00 E= 6.069883D-01 Symmetry=b2 - MO Center= -4.6D-17, 6.5D-15, 2.2D-01, r^2= 3.5D+00 + MO Center= -4.8D-17, -1.3D-14, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.264784 3 C py 6 1.858667 1 O s @@ -5494,7 +5495,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.542203 1 O py 22 0.542203 2 O py Vector 23 Occ=0.000000D+00 E= 8.519324D-01 Symmetry=b1 - MO Center= -1.5D-15, -6.0D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= 1.2D-15, 6.7D-16, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.913284 3 C px 31 -0.759937 3 C px @@ -5504,7 +5505,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.039152 1 O d -2 24 0.039152 2 O d -2 Vector 24 Occ=0.000000D+00 E= 9.221013D-01 Symmetry=a1 - MO Center= 1.3D-16, 2.9D-14, 4.4D-02, r^2= 2.7D+00 + MO Center= -2.5D-15, 2.9D-14, 4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.393917 4 C s 37 1.318165 3 C pz @@ -5514,7 +5515,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.398358 4 C pz 57 0.308446 5 H s Vector 25 Occ=0.000000D+00 E= 9.354926D-01 Symmetry=a1 - MO Center= 2.1D-16, -1.7D-17, 7.8D-01, r^2= 2.5D+00 + MO Center= 1.8D-14, -4.1D-15, 7.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.676718 3 C pz 34 0.839253 3 C s @@ -5524,7 +5525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.292661 1 O s 20 0.292661 2 O s Vector 26 Occ=0.000000D+00 E= 9.366613D-01 Symmetry=b1 - MO Center= 7.4D-16, 1.4D-17, 8.2D-01, r^2= 2.5D+00 + MO Center= -1.6D-14, 5.2D-16, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.210967 3 C px 49 -1.174575 4 C px @@ -5534,7 +5535,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.055251 3 C d 1 10 -0.039581 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.743439D-01 Symmetry=b2 - MO Center= 5.2D-17, -2.6D-14, -4.2D-02, r^2= 1.8D+00 + MO Center= -1.5D-16, 8.4D-15, -4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.036633 3 C py 36 -0.747472 3 C py @@ -5544,7 +5545,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.209092 1 O py 22 0.209092 2 O py Vector 28 Occ=0.000000D+00 E= 9.896109D-01 Symmetry=a1 - MO Center= 1.1D-15, 4.5D-15, 3.0D-01, r^2= 1.8D+00 + MO Center= 5.8D-16, -2.4D-14, 3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.963516 3 C pz 47 0.778014 4 C pz @@ -5554,7 +5555,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.255022 2 O py 51 -0.249357 4 C pz Vector 29 Occ=0.000000D+00 E= 1.116990D+00 Symmetry=b2 - MO Center= 5.2D-17, 3.8D-16, 1.2D-01, r^2= 3.9D+00 + MO Center= -1.8D-16, 4.3D-15, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.759283 3 C py 50 -2.770449 4 C py @@ -5564,7 +5565,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.644294 2 O pz 8 0.575756 1 O py Vector 30 Occ=0.000000D+00 E= 1.231864D+00 Symmetry=b2 - MO Center= 7.8D-18, 4.9D-14, 9.7D-01, r^2= 3.4D+00 + MO Center= 5.3D-18, -7.0D-17, 9.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.170913 4 C py 58 1.465136 5 H s @@ -5574,7 +5575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.385297 6 H s 32 0.306619 3 C py Vector 31 Occ=0.000000D+00 E= 1.247146D+00 Symmetry=a1 - MO Center= 1.5D-16, -3.0D-14, -6.8D-01, r^2= 3.4D+00 + MO Center= 2.4D-16, 7.2D-15, -6.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.127236 3 C s 48 -1.076875 4 C s @@ -5584,7 +5585,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.383544 2 O pz 30 0.357066 3 C s Vector 32 Occ=0.000000D+00 E= 1.285722D+00 Symmetry=a1 - MO Center= -1.4D-16, -8.7D-15, 1.3D+00, r^2= 2.5D+00 + MO Center= -1.1D-16, 2.2D-16, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.167581 3 C s 51 1.751651 4 C pz @@ -5594,7 +5595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.650593 5 H s 59 0.650593 6 H s Vector 33 Occ=0.000000D+00 E= 1.326859D+00 Symmetry=a1 - MO Center= 2.8D-16, 2.0D-15, 3.7D-01, r^2= 3.4D+00 + MO Center= -5.6D-17, 2.1D-15, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 3.999609 4 C s 34 -2.797374 3 C s @@ -5604,7 +5605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.370781 1 O pz 23 -0.370781 2 O pz Vector 34 Occ=0.000000D+00 E= 1.332865D+00 Symmetry=a2 - MO Center= 1.6D-21, -1.1D-14, -7.2D-01, r^2= 2.5D+00 + MO Center= -1.0D-21, -6.5D-15, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.776122 1 O px 21 -0.776122 2 O px @@ -5613,7 +5614,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.046230 2 O d -2 52 -0.042153 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.408349D+00 Symmetry=b2 - MO Center= 4.1D-17, -4.2D-15, -3.4D-01, r^2= 3.3D+00 + MO Center= -8.3D-17, -8.5D-15, -3.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.258819 3 C py 8 -0.667789 1 O py @@ -5623,7 +5624,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.445481 1 O s 20 -0.445481 2 O s Vector 36 Occ=0.000000D+00 E= 1.414646D+00 Symmetry=b1 - MO Center= -4.5D-15, 1.3D-14, -7.0D-01, r^2= 2.7D+00 + MO Center= 3.4D-15, 7.1D-15, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.986155 1 O px 21 0.986155 2 O px @@ -5633,7 +5634,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044839 1 O d 1 27 0.044839 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.443774D+00 Symmetry=a1 - MO Center= 4.1D-15, 3.0D-15, 4.0D-02, r^2= 3.5D+00 + MO Center= -3.4D-15, 8.8D-15, 4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.748797 4 C s 34 -3.722748 3 C s @@ -5643,7 +5644,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.549381 5 H s 60 -0.549381 6 H s Vector 38 Occ=0.000000D+00 E= 1.498957D+00 Symmetry=b2 - MO Center= -6.9D-17, -3.8D-15, 6.1D-02, r^2= 3.4D+00 + MO Center= 9.5D-17, -1.1D-14, 6.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.707049 4 C py 36 -1.216840 3 C py @@ -5653,7 +5654,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.468538 1 O s 20 0.468538 2 O s Vector 39 Occ=0.000000D+00 E= 1.740295D+00 Symmetry=b1 - MO Center= -5.0D-17, 6.8D-14, 2.2D-01, r^2= 1.6D+00 + MO Center= -1.1D-16, 7.7D-14, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.605655 3 C d 1 55 -0.475073 4 C d 1 @@ -5663,7 +5664,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.069228 4 C px 31 -0.064893 3 C px Vector 40 Occ=0.000000D+00 E= 1.792364D+00 Symmetry=a2 - MO Center= 3.3D-21, -1.4D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= -3.7D-21, -2.4D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.604967 3 C d -2 13 0.283851 1 O d 1 @@ -5673,7 +5674,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.081438 1 O px 21 -0.081438 2 O px Vector 41 Occ=0.000000D+00 E= 1.950981D+00 Symmetry=a1 - MO Center= 3.1D-17, 3.4D-15, -5.2D-01, r^2= 2.3D+00 + MO Center= -1.7D-17, 3.2D-14, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.897214 3 C pz 6 2.437814 1 O s @@ -5683,7 +5684,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.980547 2 O py 34 -0.534504 3 C s Vector 42 Occ=0.000000D+00 E= 2.096626D+00 Symmetry=a2 - MO Center= 2.6D-22, 6.8D-15, 1.2D+00, r^2= 1.0D+00 + MO Center= -1.5D-21, 6.5D-15, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.957038 4 C d -2 10 0.137710 1 O d -2 @@ -5693,7 +5694,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.053263 1 O px 21 -0.053263 2 O px Vector 43 Occ=0.000000D+00 E= 2.178604D+00 Symmetry=a1 - MO Center= 8.9D-17, 8.2D-13, -2.4D-01, r^2= 2.0D+00 + MO Center= -3.9D-17, 8.3D-13, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.763900 3 C s 48 -1.426992 4 C s @@ -5703,7 +5704,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.427616 1 O d 2 28 -0.427616 2 O d 2 Vector 44 Occ=0.000000D+00 E= 2.183181D+00 Symmetry=b2 - MO Center= -2.8D-17, -6.5D-13, -4.9D-01, r^2= 2.0D+00 + MO Center= 2.9D-17, -6.9D-13, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.831516 3 C py 6 1.665226 1 O s @@ -5713,7 +5714,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.435488 1 O pz 23 -0.435488 2 O pz Vector 45 Occ=0.000000D+00 E= 2.208404D+00 Symmetry=b1 - MO Center= -2.9D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + MO Center= -2.8D-18, 1.1D-12, -4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.612433 1 O d 1 27 0.612433 2 O d 1 @@ -5723,7 +5724,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.026656 1 O px 17 0.026656 2 O px Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2 - MO Center= -4.6D-23, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + MO Center= -1.7D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.514826 1 O d 1 27 -0.514826 2 O d 1 @@ -5732,7 +5733,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048736 1 O px 17 0.048736 2 O px Vector 47 Occ=0.000000D+00 E= 2.260699D+00 Symmetry=a1 - MO Center= 1.7D-17, 9.7D-13, -2.5D-01, r^2= 2.0D+00 + MO Center= 2.9D-17, 6.1D-13, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.864476 3 C pz 6 1.445393 1 O s @@ -5742,7 +5743,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.418826 1 O d 0 26 -0.418826 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.272476D+00 Symmetry=b2 - MO Center= 4.5D-18, -1.0D-12, -4.8D-01, r^2= 2.5D+00 + MO Center= -2.1D-18, -6.6D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.556365 3 C py 6 3.025889 1 O s @@ -5752,7 +5753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.661663 5 H s 60 0.661663 6 H s Vector 49 Occ=0.000000D+00 E= 2.424018D+00 Symmetry=b2 - MO Center= -3.0D-17, -4.6D-15, -5.0D-01, r^2= 1.8D+00 + MO Center= 2.2D-17, -5.9D-15, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.070491 3 C py 6 0.576811 1 O s @@ -5762,7 +5763,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.345517 4 C py 4 0.342750 1 O py Vector 50 Occ=0.000000D+00 E= 2.466182D+00 Symmetry=a1 - MO Center= -2.1D-17, -7.7D-14, 5.0D-01, r^2= 2.0D+00 + MO Center= -5.2D-18, -7.8D-14, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.069833 4 C s 56 -0.680109 4 C d 2 @@ -5772,7 +5773,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.311499 4 C d 0 51 -0.298069 4 C pz Vector 51 Occ=0.000000D+00 E= 2.518089D+00 Symmetry=b1 - MO Center= -3.7D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + MO Center= -3.3D-21, -1.6D-14, 1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.710596 4 C d 1 35 -0.585077 3 C px @@ -5782,7 +5783,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.296437 3 C px 49 0.282555 4 C px Vector 52 Occ=0.000000D+00 E= 2.552827D+00 Symmetry=b2 - MO Center= -3.8D-18, 6.5D-15, 6.8D-01, r^2= 2.2D+00 + MO Center= 2.1D-18, 2.1D-15, 6.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.811520 3 C py 6 1.363213 1 O s @@ -5792,7 +5793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.493522 2 O s 9 0.448508 1 O pz Vector 53 Occ=0.000000D+00 E= 2.643925D+00 Symmetry=a1 - MO Center= -1.5D-17, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + MO Center= -1.9D-17, -3.1D-14, 7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.682454 4 C d 2 54 0.596030 4 C d 0 @@ -5802,7 +5803,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.366378 3 C s 6 -0.280208 1 O s Vector 54 Occ=0.000000D+00 E= 2.907466D+00 Symmetry=a1 - MO Center= -7.5D-19, 2.9D-15, 4.8D-01, r^2= 1.8D+00 + MO Center= 1.0D-16, -4.1D-15, 4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.933223 4 C s 34 -2.413999 3 C s @@ -5812,7 +5813,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.411045 1 O s 20 -0.411045 2 O s Vector 55 Occ=0.000000D+00 E= 2.974084D+00 Symmetry=b1 - MO Center= -1.6D-17, -1.8D-14, -7.9D-02, r^2= 1.7D+00 + MO Center= -1.8D-18, -3.2D-14, -7.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.942655 3 C d 1 10 -0.542572 1 O d -2 @@ -5822,7 +5823,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.099116 4 C px 13 0.075041 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.068969D+00 Symmetry=a2 - MO Center= -1.7D-26, -7.1D-15, -3.6D-01, r^2= 1.6D+00 + MO Center= -6.9D-24, 6.4D-15, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.014000 3 C d -2 10 0.520533 1 O d -2 @@ -5831,7 +5832,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.238376 2 O px 52 -0.142782 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.241189D+00 Symmetry=b2 - MO Center= 5.9D-19, 1.3D-13, -3.0D-01, r^2= 2.1D+00 + MO Center= -2.0D-19, 1.2D-13, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.327143 1 O s 20 -2.327143 2 O s @@ -5841,7 +5842,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.814339 1 O pz 23 -0.814339 2 O pz Vector 58 Occ=0.000000D+00 E= 3.319168D+00 Symmetry=a1 - MO Center= -7.3D-18, -2.5D-13, -5.6D-01, r^2= 2.1D+00 + MO Center= 3.6D-17, -2.5D-13, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -2.358649 3 C s 6 2.170915 1 O s @@ -5851,7 +5852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.659475 2 O d 2 2 -0.630098 1 O s Vector 59 Occ=0.000000D+00 E= 3.503471D+00 Symmetry=b2 - MO Center= -1.7D-20, 9.4D-14, -2.2D-02, r^2= 2.0D+00 + MO Center= 2.3D-21, 1.0D-13, -2.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.389937 1 O s 20 -1.389937 2 O s @@ -5861,7 +5862,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.543258 1 O d 2 28 0.543258 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.566307D+00 Symmetry=a1 - MO Center= 8.5D-19, 4.2D-15, -2.4D-01, r^2= 1.7D+00 + MO Center= 1.4D-18, 5.8D-15, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.112163 3 C d 0 42 0.709300 3 C d 2 @@ -5877,9 +5878,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.595851976207 0.000000000000 0.000000000000 - 0.000000000000 161.427547930497 0.000000000000 - 0.000000000000 0.000000000000 147.168304045710 + 308.595851980348 0.000000000000 0.000000000000 + 0.000000000000 161.427547924376 0.000000000000 + 0.000000000000 0.000000000000 147.168304055972 Multipole analysis of the density --------------------------------- @@ -5888,8 +5889,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.624064 0.371745 0.371745 -0.119426 2 2 0 0 -21.026508 -10.513254 -10.513254 0.000000 @@ -5905,9 +5906,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Line search: step= 1.00 grad=-9.6D-06 hess= 5.4D-06 energy= -226.757554 mode=accept new step= 1.00 predicted energy= -226.757554 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 3 @@ -5936,13 +5937,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7705549680 + Effective nuclear repulsion energy (a.u.) 104.7705549672 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1194258528 + 0.0000000000 0.0000000000 -0.1194258524 Symmetry information -------------------- @@ -6042,7 +6043,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -226.757553980528 + Total DFT energy = -226.757553980566 General Information @@ -6111,7 +6112,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 o 0.000000 -2.099480 -1.358312 0.000000 0.000533 -0.000035 - 2 o 0.000000 2.099480 -1.358312 -0.000000 -0.000533 -0.000035 + 2 o 0.000000 2.099480 -1.358312 0.000000 -0.000533 -0.000035 3 c 0.000000 0.000000 -0.130486 0.000000 0.000000 0.000086 4 c 0.000000 0.000000 2.534722 0.000000 0.000000 -0.000081 5 h 0.000000 -1.748604 3.594078 0.000000 0.000024 0.000032 @@ -6120,15 +6121,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.05 | 0.23 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.05 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -226.75755398 -4.2D-06 0.00044 0.00018 0.00102 0.00227 8.7 +@ 3 -226.75755398 -4.2D-06 0.00044 0.00018 0.00102 0.00227 14.3 ok ok ok @@ -6151,14 +6152,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 Bend 3 4 5 121.20873 0.00001 10 Bend 3 4 6 121.20873 0.00001 11 Bend 5 4 6 117.58253 -0.00003 - 12 Torsion 1 3 4 5 0.00000 -0.00000 - 13 Torsion 1 3 4 6 180.00000 -0.00000 - 14 Torsion 2 3 4 5 180.00000 -0.00000 - 15 Torsion 2 3 4 6 0.00000 -0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. NWChem DFT Module ----------------- @@ -6311,13 +6312,13 @@ new potential 21 a1 22 b2 23 b1 24 a1 25 a1 26 b1 - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -6328,35 +6329,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.68 25679184 + Heap Space remaining (MW): 25.74 25744716 Stack Space remaining (MW): 26.21 26213924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -226.7575540128 -3.32D+02 3.11D-05 4.34D-06 9.0 - d= 0,ls=0.0,diis 2 -226.7575546314 -6.19D-07 1.20D-05 3.14D-07 9.2 - d= 0,ls=0.0,diis 3 -226.7575547249 -9.35D-08 3.55D-06 3.39D-08 9.4 + d= 0,ls=0.0,diis 1 -226.7575540128 -3.32D+02 3.11D-05 4.34D-06 14.8 + d= 0,ls=0.0,diis 2 -226.7575546314 -6.19D-07 1.20D-05 3.14D-07 15.1 + d= 0,ls=0.0,diis 3 -226.7575547249 -9.35D-08 3.55D-06 3.39D-08 15.4 - Total DFT energy = -226.757554724926 - One electron energy = -548.256847616454 - Coulomb energy = 231.986571267552 - Exchange-Corr. energy = -28.163769593188 - Nuclear repulsion energy = 104.752205447764 + Total DFT energy = -226.757554724861 + One electron energy = -548.256847622323 + Coulomb energy = 231.986571270619 + Exchange-Corr. energy = -28.163769593281 + Nuclear repulsion energy = 104.752205450695 - COSMO energy = 12.924285769401 + COSMO energy = 12.924285769428 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.7s + Total iterative time = 1.0s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -226.757554724926 + sol phase energy = -226.757554724861 Occupations of the irreducible representations ---------------------------------------------- @@ -6373,31 +6374,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.040568D+01 Symmetry=b2 - MO Center= 1.2D-50, -2.1D-16, -7.2D-01, r^2= 1.3D+00 + MO Center= -1.5D-49, -6.6D-18, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704196 1 O s 15 -0.704196 2 O s Vector 2 Occ=2.000000D+00 E=-2.040562D+01 Symmetry=a1 - MO Center= 3.3D-36, -1.9D-16, -7.2D-01, r^2= 1.3D+00 + MO Center= 4.8D-37, -5.9D-16, -7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.704177 1 O s 15 0.704177 2 O s Vector 3 Occ=2.000000D+00 E=-1.124536D+01 Symmetry=a1 - MO Center= -2.4D-18, 4.3D-17, -6.9D-02, r^2= 2.7D-02 + MO Center= -9.3D-20, 2.8D-17, -6.9D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 0.996229 3 C s Vector 4 Occ=2.000000D+00 E=-1.109172D+01 Symmetry=a1 - MO Center= 1.1D-17, -1.3D-18, 1.3D+00, r^2= 2.7D-02 + MO Center= -5.9D-19, -7.8D-18, 1.3D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.996075 4 C s Vector 5 Occ=2.000000D+00 E=-1.275421D+00 Symmetry=a1 - MO Center= -6.8D-16, 3.2D-15, -5.3D-01, r^2= 1.2D+00 + MO Center= -4.5D-16, 9.3D-15, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297303 1 O s 20 0.297303 2 O s @@ -6407,7 +6408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.091225 3 C pz 4 0.080437 1 O py Vector 6 Occ=2.000000D+00 E=-1.164394D+00 Symmetry=b2 - MO Center= -3.2D-19, -3.2D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= -1.5D-31, -9.5D-15, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366867 1 O s 20 -0.366867 2 O s @@ -6417,7 +6418,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 0.047644 2 O py 5 0.042876 1 O pz Vector 7 Occ=2.000000D+00 E=-8.641639D-01 Symmetry=a1 - MO Center= 7.2D-32, -2.0D-16, 9.3D-01, r^2= 1.4D+00 + MO Center= -4.5D-16, 1.1D-15, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323099 4 C s 48 0.317633 4 C s @@ -6427,7 +6428,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.116048 6 H s 34 0.100107 3 C s Vector 8 Occ=2.000000D+00 E=-6.269796D-01 Symmetry=a1 - MO Center= -7.8D-16, 3.2D-15, 2.3D-01, r^2= 3.0D+00 + MO Center= -2.4D-16, 4.7D-15, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272158 3 C s 47 -0.220082 4 C pz @@ -6437,7 +6438,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.153003 1 O py 22 -0.153003 2 O py Vector 9 Occ=2.000000D+00 E=-5.359402D-01 Symmetry=a1 - MO Center= 4.7D-15, -4.4D-15, 1.7D-01, r^2= 2.5D+00 + MO Center= -2.6D-15, 7.3D-14, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330344 3 C pz 4 -0.265806 1 O py @@ -6447,7 +6448,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.115516 2 O s 57 -0.107571 5 H s Vector 10 Occ=2.000000D+00 E=-5.336898D-01 Symmetry=b2 - MO Center= -7.5D-17, 9.1D-16, 6.9D-02, r^2= 2.8D+00 + MO Center= -7.9D-17, -8.1D-14, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284766 3 C py 46 0.236980 4 C py @@ -6457,7 +6458,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.153612 4 C py 6 0.145949 1 O s Vector 11 Occ=2.000000D+00 E=-4.868743D-01 Symmetry=b1 - MO Center= -2.6D-15, -3.5D-15, -4.0D-01, r^2= 1.7D+00 + MO Center= 3.5D-15, -2.1D-15, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324192 1 O px 17 0.324192 2 O px @@ -6466,7 +6467,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.117754 4 C px 49 0.089417 4 C px Vector 12 Occ=2.000000D+00 E=-4.569711D-01 Symmetry=b2 - MO Center= 2.7D-16, 1.4D-15, 8.1D-01, r^2= 2.9D+00 + MO Center= 3.2D-16, 4.1D-15, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.313023 4 C py 58 -0.244888 5 H s @@ -6476,7 +6477,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161173 1 O py 22 0.161173 2 O py Vector 13 Occ=2.000000D+00 E=-3.420666D-01 Symmetry=a1 - MO Center= -2.5D-16, 7.0D-15, -3.8D-01, r^2= 2.2D+00 + MO Center= 1.0D-16, -1.2D-15, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384561 1 O pz 19 0.384561 2 O pz @@ -6486,7 +6487,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.113659 5 H s 60 0.113659 6 H s Vector 14 Occ=2.000000D+00 E=-3.354653D-01 Symmetry=a2 - MO Center= -3.0D-17, 1.4D-15, -7.0D-01, r^2= 1.9D+00 + MO Center= -1.2D-16, 8.6D-16, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428558 1 O px 17 -0.428558 2 O px @@ -6494,7 +6495,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.041351 3 C d -2 Vector 15 Occ=2.000000D+00 E=-3.218208D-01 Symmetry=b2 - MO Center= -9.4D-17, -7.0D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= -1.6D-16, -2.9D-16, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316487 1 O py 5 -0.315085 1 O pz @@ -6504,7 +6505,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.108092 3 C py 46 -0.080612 4 C py Vector 16 Occ=2.000000D+00 E=-2.135010D-01 Symmetry=b1 - MO Center= 2.4D-16, 1.3D-15, 9.4D-01, r^2= 2.0D+00 + MO Center= 3.0D-18, 6.1D-17, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555236 4 C px 45 0.441967 4 C px @@ -6514,7 +6515,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.037287 3 C d 1 Vector 17 Occ=0.000000D+00 E= 3.348038D-01 Symmetry=a1 - MO Center= 1.6D-15, -1.2D-14, 1.9D+00, r^2= 3.3D+00 + MO Center= -5.5D-17, 3.2D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969555 4 C s 58 -1.560895 5 H s @@ -6524,7 +6525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.124023 4 C s 44 0.092694 4 C s Vector 18 Occ=0.000000D+00 E= 3.530076D-01 Symmetry=b1 - MO Center= 1.3D-15, 1.8D-15, 9.9D-02, r^2= 2.2D+00 + MO Center= 1.4D-15, 1.9D-15, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910456 3 C px 49 -0.588132 4 C px @@ -6534,7 +6535,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 0.036113 4 C d 1 Vector 19 Occ=0.000000D+00 E= 3.796524D-01 Symmetry=b2 - MO Center= -5.3D-18, 1.4D-14, 2.0D+00, r^2= 3.3D+00 + MO Center= 9.0D-18, 8.3D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.902263 5 H s 60 -1.902263 6 H s @@ -6544,7 +6545,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.068101 2 O pz 32 0.063440 3 C py Vector 20 Occ=0.000000D+00 E= 5.376157D-01 Symmetry=a1 - MO Center= -1.7D-15, -1.2D-14, 9.2D-01, r^2= 3.2D+00 + MO Center= -9.5D-16, 2.4D-15, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.469363 3 C s 51 2.305081 4 C pz @@ -6554,7 +6555,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350343 1 O pz 23 -0.350343 2 O pz Vector 21 Occ=0.000000D+00 E= 5.487349D-01 Symmetry=a1 - MO Center= -1.1D-15, -1.5D-15, -4.3D-02, r^2= 3.8D+00 + MO Center= 2.7D-17, -5.2D-16, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.039073 3 C pz 48 -2.526143 4 C s @@ -6564,7 +6565,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243392 3 C s 34 -0.221582 3 C s Vector 22 Occ=0.000000D+00 E= 6.071228D-01 Symmetry=b2 - MO Center= -4.5D-17, 1.6D-14, 2.2D-01, r^2= 3.5D+00 + MO Center= 2.8D-17, -3.2D-15, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.267135 3 C py 6 1.859996 1 O s @@ -6574,7 +6575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.543639 1 O py 22 0.543639 2 O py Vector 23 Occ=0.000000D+00 E= 8.519852D-01 Symmetry=b1 - MO Center= 1.4D-16, 3.6D-16, 5.0D-01, r^2= 2.2D+00 + MO Center= 2.0D-15, 4.5D-16, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.913216 3 C px 31 -0.760056 3 C px @@ -6584,7 +6585,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.039129 1 O d -2 24 0.039129 2 O d -2 Vector 24 Occ=0.000000D+00 E= 9.217440D-01 Symmetry=a1 - MO Center= -1.1D-15, 3.3D-14, 2.8D-02, r^2= 2.7D+00 + MO Center= -1.6D-15, 2.8D-14, 2.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.390785 4 C s 37 1.327817 3 C pz @@ -6594,7 +6595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.395241 4 C pz 57 0.304901 5 H s Vector 25 Occ=0.000000D+00 E= 9.354653D-01 Symmetry=a1 - MO Center= -2.9D-14, -1.9D-15, 7.9D-01, r^2= 2.5D+00 + MO Center= -8.5D-16, 1.2D-16, 7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.664230 3 C pz 34 0.843167 3 C s @@ -6604,7 +6605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.287953 1 O s 20 0.287953 2 O s Vector 26 Occ=0.000000D+00 E= 9.366670D-01 Symmetry=b1 - MO Center= 3.0D-14, 3.3D-17, 8.2D-01, r^2= 2.5D+00 + MO Center= -5.5D-16, 4.2D-16, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.210707 3 C px 49 -1.174445 4 C px @@ -6614,7 +6615,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.055194 3 C d 1 10 -0.039562 1 O d -2 Vector 27 Occ=0.000000D+00 E= 9.742465D-01 Symmetry=b2 - MO Center= -3.9D-17, 6.0D-15, -4.3D-02, r^2= 1.8D+00 + MO Center= -5.1D-17, 1.5D-14, -4.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.036824 3 C py 36 -0.749659 3 C py @@ -6624,7 +6625,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.208922 1 O py 22 0.208922 2 O py Vector 28 Occ=0.000000D+00 E= 9.892994D-01 Symmetry=a1 - MO Center= -6.3D-17, -2.7D-14, 3.0D-01, r^2= 1.8D+00 + MO Center= 5.0D-16, -3.1D-14, 3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.964904 3 C pz 47 0.779038 4 C pz @@ -6634,7 +6635,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.252378 2 O py 51 -0.250488 4 C pz Vector 29 Occ=0.000000D+00 E= 1.116882D+00 Symmetry=b2 - MO Center= -2.9D-17, 1.4D-15, 1.2D-01, r^2= 3.9D+00 + MO Center= 9.0D-18, -5.7D-16, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.760101 3 C py 50 -2.771327 4 C py @@ -6644,7 +6645,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.643802 2 O pz 8 0.575710 1 O py Vector 30 Occ=0.000000D+00 E= 1.231953D+00 Symmetry=b2 - MO Center= -4.3D-18, 2.3D-14, 9.7D-01, r^2= 3.4D+00 + MO Center= -3.5D-18, 7.8D-14, 9.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.170191 4 C py 58 1.465044 5 H s @@ -6654,7 +6655,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 0.385446 6 H s 32 0.306156 3 C py Vector 31 Occ=0.000000D+00 E= 1.246892D+00 Symmetry=a1 - MO Center= -1.3D-16, 1.7D-15, -6.8D-01, r^2= 3.4D+00 + MO Center= -4.8D-16, -3.6D-14, -6.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.135600 3 C s 48 -1.080199 4 C s @@ -6664,7 +6665,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.383486 2 O pz 30 0.355337 3 C s Vector 32 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=a1 - MO Center= -3.8D-18, -9.3D-15, 1.3D+00, r^2= 2.5D+00 + MO Center= -2.6D-16, -1.8D-14, 1.3D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 3.171620 3 C s 51 1.753362 4 C pz @@ -6674,7 +6675,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.650944 5 H s 59 0.650944 6 H s Vector 33 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=a1 - MO Center= -9.1D-17, -7.6D-15, 3.7D-01, r^2= 3.4D+00 + MO Center= 3.3D-16, -2.2D-14, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.005360 4 C s 34 -2.800480 3 C s @@ -6684,7 +6685,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.369731 1 O pz 23 -0.369731 2 O pz Vector 34 Occ=0.000000D+00 E= 1.332724D+00 Symmetry=a2 - MO Center= -1.8D-21, -1.5D-14, -7.2D-01, r^2= 2.5D+00 + MO Center= 3.2D-22, -8.5D-17, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.775957 1 O px 21 -0.775957 2 O px @@ -6693,7 +6694,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.046092 2 O d -2 52 -0.042202 4 C d -2 Vector 35 Occ=0.000000D+00 E= 1.408229D+00 Symmetry=b2 - MO Center= 5.8D-17, 3.2D-14, -3.4D-01, r^2= 3.3D+00 + MO Center= 3.5D-17, 6.0D-14, -3.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.253593 3 C py 8 -0.667268 1 O py @@ -6703,7 +6704,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.444302 1 O s 20 -0.444302 2 O s Vector 36 Occ=0.000000D+00 E= 1.414701D+00 Symmetry=b1 - MO Center= -1.9D-15, 1.6D-14, -7.0D-01, r^2= 2.7D+00 + MO Center= 5.8D-15, 9.8D-16, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.986144 1 O px 21 0.986144 2 O px @@ -6713,7 +6714,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.044771 1 O d 1 27 0.044771 2 O d 1 Vector 37 Occ=0.000000D+00 E= 1.443561D+00 Symmetry=a1 - MO Center= 1.4D-15, -2.6D-14, 3.9D-02, r^2= 3.5D+00 + MO Center= -6.0D-15, -4.4D-14, 3.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 4.736989 4 C s 34 -3.709641 3 C s @@ -6723,7 +6724,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.550482 5 H s 60 -0.550482 6 H s Vector 38 Occ=0.000000D+00 E= 1.499126D+00 Symmetry=b2 - MO Center= 1.1D-17, -8.4D-15, 6.3D-02, r^2= 3.4D+00 + MO Center= 7.6D-18, -1.3D-14, 6.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.709653 4 C py 36 -1.222459 3 C py @@ -6733,7 +6734,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.471331 1 O s 20 0.471331 2 O s Vector 39 Occ=0.000000D+00 E= 1.740276D+00 Symmetry=b1 - MO Center= 6.8D-17, 7.2D-14, 2.2D-01, r^2= 1.6D+00 + MO Center= 1.2D-16, 6.8D-14, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.605812 3 C d 1 55 -0.475229 4 C d 1 @@ -6743,7 +6744,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.068839 4 C px 31 -0.064513 3 C px Vector 40 Occ=0.000000D+00 E= 1.792189D+00 Symmetry=a2 - MO Center= 8.6D-22, -2.0D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= 8.9D-23, -1.8D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.604945 3 C d -2 13 0.283477 1 O d 1 @@ -6753,7 +6754,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.081600 1 O px 21 -0.081600 2 O px Vector 41 Occ=0.000000D+00 E= 1.951363D+00 Symmetry=a1 - MO Center= 8.4D-18, 4.6D-14, -5.2D-01, r^2= 2.3D+00 + MO Center= -2.0D-17, -1.1D-15, -5.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.888374 3 C pz 6 2.436588 1 O s @@ -6763,7 +6764,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.980837 2 O py 34 -0.542567 3 C s Vector 42 Occ=0.000000D+00 E= 2.096643D+00 Symmetry=a2 - MO Center= 1.5D-22, 8.3D-15, 1.2D+00, r^2= 1.0D+00 + MO Center= 2.6D-22, 7.0D-15, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.957116 4 C d -2 10 0.138084 1 O d -2 @@ -6773,7 +6774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.053293 1 O px 21 -0.053293 2 O px Vector 43 Occ=0.000000D+00 E= 2.178828D+00 Symmetry=a1 - MO Center= 1.8D-16, 5.9D-13, -2.4D-01, r^2= 2.0D+00 + MO Center= -1.1D-16, 9.5D-13, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 2.768028 3 C s 48 -1.427714 4 C s @@ -6783,7 +6784,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.427852 1 O d 2 28 -0.427852 2 O d 2 Vector 44 Occ=0.000000D+00 E= 2.182811D+00 Symmetry=b2 - MO Center= 5.4D-20, -4.8D-13, -4.9D-01, r^2= 2.0D+00 + MO Center= -1.4D-17, -7.5D-13, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.834575 3 C py 6 1.668111 1 O s @@ -6793,7 +6794,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.436115 1 O pz 23 -0.436115 2 O pz Vector 45 Occ=0.000000D+00 E= 2.208521D+00 Symmetry=b1 - MO Center= 1.3D-16, 1.2D-12, -4.3D-01, r^2= 2.2D+00 + MO Center= 1.2D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.612871 1 O d 1 27 0.612871 2 O d 1 @@ -6803,7 +6804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.026598 1 O px 17 0.026598 2 O px Vector 46 Occ=0.000000D+00 E= 2.236461D+00 Symmetry=a2 - MO Center= -4.3D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00 + MO Center= -1.1D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.515511 1 O d 1 27 -0.515511 2 O d 1 @@ -6812,7 +6813,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.048463 1 O px 17 0.048463 2 O px Vector 47 Occ=0.000000D+00 E= 2.260718D+00 Symmetry=a1 - MO Center= 3.5D-17, 7.6D-13, -2.5D-01, r^2= 2.0D+00 + MO Center= -1.5D-15, 6.9D-13, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.861267 3 C pz 6 1.437492 1 O s @@ -6822,7 +6823,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 -0.418295 1 O d 0 26 -0.418295 2 O d 0 Vector 48 Occ=0.000000D+00 E= 2.272454D+00 Symmetry=b2 - MO Center= -2.1D-17, -8.0D-13, -4.8D-01, r^2= 2.5D+00 + MO Center= 5.1D-17, -7.7D-13, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.551038 3 C py 6 3.022242 1 O s @@ -6832,7 +6833,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.660696 5 H s 60 0.660696 6 H s Vector 49 Occ=0.000000D+00 E= 2.422215D+00 Symmetry=b2 - MO Center= 4.5D-18, -1.3D-15, -5.0D-01, r^2= 1.8D+00 + MO Center= -4.2D-17, -8.9D-15, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.093968 3 C py 6 0.596578 1 O s @@ -6842,7 +6843,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 -0.358819 4 C py 4 0.341921 1 O py Vector 50 Occ=0.000000D+00 E= 2.466308D+00 Symmetry=a1 - MO Center= 5.5D-18, -7.8D-14, 5.0D-01, r^2= 2.0D+00 + MO Center= -6.9D-15, -7.5D-14, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.068578 4 C s 56 -0.679105 4 C d 2 @@ -6852,7 +6853,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.311803 4 C d 0 51 -0.298630 4 C pz Vector 51 Occ=0.000000D+00 E= 2.518002D+00 Symmetry=b1 - MO Center= 2.2D-22, -1.6D-14, 1.5D-01, r^2= 2.3D+00 + MO Center= 8.4D-15, -1.6D-14, 1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.710294 4 C d 1 35 -0.585100 3 C px @@ -6862,7 +6863,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.296181 3 C px 49 0.282417 4 C px Vector 52 Occ=0.000000D+00 E= 2.552909D+00 Symmetry=b2 - MO Center= -3.9D-19, 3.7D-15, 6.9D-01, r^2= 2.2D+00 + MO Center= 4.7D-18, 7.3D-15, 6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.809538 3 C py 6 1.362149 1 O s @@ -6872,7 +6873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.493673 2 O s 9 0.447290 1 O pz Vector 53 Occ=0.000000D+00 E= 2.643965D+00 Symmetry=a1 - MO Center= -9.9D-18, -3.0D-14, 7.7D-01, r^2= 1.7D+00 + MO Center= 1.1D-15, -3.1D-14, 7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.683450 4 C d 2 54 0.594836 4 C d 0 @@ -6882,7 +6883,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.366539 3 C s 6 -0.280939 1 O s Vector 54 Occ=0.000000D+00 E= 2.907335D+00 Symmetry=a1 - MO Center= 8.8D-18, -4.0D-16, 4.8D-01, r^2= 1.8D+00 + MO Center= -5.9D-17, -1.7D-15, 4.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 2.932771 4 C s 34 -2.413365 3 C s @@ -6892,7 +6893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.411256 1 O s 20 -0.411256 2 O s Vector 55 Occ=0.000000D+00 E= 2.973158D+00 Symmetry=b1 - MO Center= 6.9D-18, -3.3D-14, -7.9D-02, r^2= 1.7D+00 + MO Center= -3.1D-17, -2.9D-14, -7.9D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.942177 3 C d 1 10 -0.542196 1 O d -2 @@ -6902,7 +6903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.099001 4 C px 13 0.074095 1 O d 1 Vector 56 Occ=0.000000D+00 E= 3.069030D+00 Symmetry=a2 - MO Center= -4.3D-23, 9.1D-15, -3.6D-01, r^2= 1.6D+00 + MO Center= 1.0D-23, 4.5D-15, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.013951 3 C d -2 10 0.520894 1 O d -2 @@ -6911,7 +6912,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.238248 2 O px 52 -0.142662 4 C d -2 Vector 57 Occ=0.000000D+00 E= 3.240744D+00 Symmetry=b2 - MO Center= -3.7D-20, 7.2D-14, -3.0D-01, r^2= 2.1D+00 + MO Center= 3.4D-19, 1.4D-13, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.327367 1 O s 20 -2.327367 2 O s @@ -6921,7 +6922,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.813776 1 O pz 23 -0.813776 2 O pz Vector 58 Occ=0.000000D+00 E= 3.318973D+00 Symmetry=a1 - MO Center= 4.7D-17, -2.0D-13, -5.6D-01, r^2= 2.1D+00 + MO Center= 2.6D-17, -2.6D-13, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -2.358563 3 C s 6 2.171630 1 O s @@ -6931,7 +6932,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.660265 2 O d 2 2 -0.631109 1 O s Vector 59 Occ=0.000000D+00 E= 3.503029D+00 Symmetry=b2 - MO Center= -2.2D-21, 1.0D-13, -2.1D-02, r^2= 2.0D+00 + MO Center= 2.0D-20, 9.5D-14, -2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.387762 1 O s 20 -1.387762 2 O s @@ -6941,7 +6942,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 -0.543211 1 O d 2 28 0.543211 2 O d 2 Vector 60 Occ=0.000000D+00 E= 3.565792D+00 Symmetry=a1 - MO Center= -3.4D-19, 5.3D-15, -2.4D-01, r^2= 1.7D+00 + MO Center= 1.8D-18, 3.7D-15, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.111275 3 C d 0 42 0.710167 3 C d 2 @@ -6957,9 +6958,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.698261151828 0.000000000000 0.000000000000 - 0.000000000000 161.324942753275 0.000000000000 - 0.000000000000 0.000000000000 147.373318398553 + 308.698261131395 0.000000000000 0.000000000000 + 0.000000000000 161.324942723465 0.000000000000 + 0.000000000000 0.000000000000 147.373318407930 Multipole analysis of the density --------------------------------- @@ -6969,25 +6970,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.621763 0.366005 0.366005 -0.110246 2 2 0 0 -21.027310 -10.513655 -10.513655 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -28.492710 -52.617838 -52.617838 76.742965 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -28.286705 -61.117561 -61.117561 93.948418 - Parallel integral file used 13 records with 0 large values + Parallel integral file used 12 records with 0 large values Line search: step= 1.00 grad=-1.7D-06 hess= 1.0D-06 energy= -226.757555 mode=accept new step= 1.00 predicted energy= -226.757555 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 4 @@ -7016,13 +7017,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7522054478 + Effective nuclear repulsion energy (a.u.) 104.7522054507 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1102460103 + 0.0000000000 0.0000000000 -0.1102460075 Symmetry information -------------------- @@ -7122,7 +7123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -226.757554724926 + Total DFT energy = -226.757554724861 General Information @@ -7200,15 +7201,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.04 | 0.23 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.04 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 16.0 ok ok ok ok @@ -7244,7 +7245,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 9.7 +@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 16.0 ok ok ok ok @@ -7296,13 +7297,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7522054478 + Effective nuclear repulsion energy (a.u.) 104.7522054507 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1102460103 + 0.0000000000 0.0000000000 -0.1102460075 Symmetry information -------------------- @@ -7379,7 +7380,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 9.5s wall: 9.5s + Task times cpu: 15.8s wall: 15.8s NWChem Input Module @@ -7397,8 +7398,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. Geometry "geometry" -> " " @@ -7429,7 +7430,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -7527,7 +7528,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 old potential - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -7596,7 +7597,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -7705,7 +7706,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 9.7s + Forming initial guess at 16.0s Loading old vectors from job with title : @@ -7730,7 +7731,7 @@ new potential 26 b1 - Starting SCF solution at 9.7s + Starting SCF solution at 16.0s @@ -7744,24 +7745,24 @@ new potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.503626534582 - -elcefc- energy = -13.340958159501 - -efcefc- energy = 0.421414860250 + -atmefc- energy = 12.503626534559 + -elcefc- energy = -13.340958159477 + -efcefc- energy = 0.421414860249 -lambda- energy = 0.002749047790 -solnrg- energy = -0.415916764669 - -allefc- energy = -0.837331624919 -0.842829720500 - -ecos - energy = 12.925041394832 + -allefc- energy = -0.837331624918 -0.842829720499 + -ecos - energy = 12.925041394808 Alternative 2 - -atmefc- energy = 12.503626534582 - -elcefc- energy = -13.340958159501 + -atmefc- energy = 12.503626534559 + -elcefc- energy = -13.340958159477 -solnrg- energy = -0.418665812459 - -allefc- energy = -0.837331624919 - -ecos - energy = 12.925041394832 + -allefc- energy = -0.837331624918 + -ecos - energy = 12.925041394808 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -7773,101 +7774,101 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7267593314 3.91D-01 9.15D-02 10.0 + 1 -226.7267593313 3.91D-01 9.15D-02 16.3 Alternative 1 - -atmefc- energy = 12.549188448745 - -elcefc- energy = -13.395899690480 - -efcefc- energy = 0.425969978127 + -atmefc- energy = 12.549188448742 + -elcefc- energy = -13.395899690477 + -efcefc- energy = 0.425969978128 -lambda- energy = 0.002614357260 - -solnrg- energy = -0.420741263607 - -allefc- energy = -0.846711241734 -0.851939956254 - -ecos - energy = 12.975158426873 + -solnrg- energy = -0.420741263608 + -allefc- energy = -0.846711241735 -0.851939956255 + -ecos - energy = 12.975158426869 Alternative 2 - -atmefc- energy = 12.549188448745 - -elcefc- energy = -13.395899690480 - -solnrg- energy = -0.423355620867 - -allefc- energy = -0.846711241734 - -ecos - energy = 12.975158426873 - 2 -226.7416683802 3.75D-02 2.17D-02 10.2 + -atmefc- energy = 12.549188448742 + -elcefc- energy = -13.395899690477 + -solnrg- energy = -0.423355620868 + -allefc- energy = -0.846711241735 + -ecos - energy = 12.975158426869 + 2 -226.7416683802 3.75D-02 2.17D-02 16.7 Alternative 1 - -atmefc- energy = 12.559763318300 - -elcefc- energy = -13.408913152929 + -atmefc- energy = 12.559763318296 + -elcefc- energy = -13.408913152926 -efcefc- energy = 0.427157535583 -lambda- energy = 0.002582618268 -solnrg- energy = -0.421992299046 - -allefc- energy = -0.849149834629 -0.854315071166 - -ecos - energy = 12.986920853883 + -allefc- energy = -0.849149834630 -0.854315071166 + -ecos - energy = 12.986920853880 Alternative 2 - -atmefc- energy = 12.559763318300 - -elcefc- energy = -13.408913152929 - -solnrg- energy = -0.424574917314 - -allefc- energy = -0.849149834629 - -ecos - energy = 12.986920853883 - 3 -226.7419966780 4.70D-03 2.84D-03 10.4 + -atmefc- energy = 12.559763318296 + -elcefc- energy = -13.408913152926 + -solnrg- energy = -0.424574917315 + -allefc- energy = -0.849149834630 + -ecos - energy = 12.986920853880 + 3 -226.7419966779 4.70D-03 2.84D-03 17.4 Alternative 1 - -atmefc- energy = 12.561853435655 - -elcefc- energy = -13.411552468208 + -atmefc- energy = 12.561853435651 + -elcefc- energy = -13.411552468204 -efcefc- energy = 0.427426912644 - -lambda- energy = 0.002577396367 + -lambda- energy = 0.002577396368 -solnrg- energy = -0.422272119909 - -allefc- energy = -0.849699032553 -0.854853825288 - -ecos - energy = 12.989280348299 + -allefc- energy = -0.849699032554 -0.854853825289 + -ecos - energy = 12.989280348295 Alternative 2 - -atmefc- energy = 12.561853435655 - -elcefc- energy = -13.411552468208 - -solnrg- energy = -0.424849516276 - -allefc- energy = -0.849699032553 - -ecos - energy = 12.989280348299 - 4 -226.7420014334 1.11D-03 6.34D-04 10.6 + -atmefc- energy = 12.561853435651 + -elcefc- energy = -13.411552468204 + -solnrg- energy = -0.424849516277 + -allefc- energy = -0.849699032554 + -ecos - energy = 12.989280348295 + 4 -226.7420014333 1.11D-03 6.34D-04 18.0 Alternative 1 - -atmefc- energy = 12.562337069015 - -elcefc- energy = -13.412164443764 + -atmefc- energy = 12.562337069011 + -elcefc- energy = -13.412164443760 -efcefc- energy = 0.427489825086 -lambda- energy = 0.002576137712 -solnrg- energy = -0.422337549663 -allefc- energy = -0.849827374749 -0.854979650172 - -ecos - energy = 12.989826894101 + -ecos - energy = 12.989826894097 Alternative 2 - -atmefc- energy = 12.562337069015 - -elcefc- energy = -13.412164443764 - -solnrg- energy = -0.424913687374 + -atmefc- energy = 12.562337069011 + -elcefc- energy = -13.412164443760 + -solnrg- energy = -0.424913687375 -allefc- energy = -0.849827374749 - -ecos - energy = 12.989826894101 - 5 -226.7420016861 2.61D-04 1.47D-04 10.8 + -ecos - energy = 12.989826894097 + 5 -226.7420016860 2.61D-04 1.47D-04 18.7 Alternative 1 - -atmefc- energy = 12.562449775755 - -elcefc- energy = -13.412307044784 + -atmefc- energy = 12.562449775751 + -elcefc- energy = -13.412307044780 -efcefc- energy = 0.427504477020 -lambda- energy = 0.002575842506 -solnrg- energy = -0.422352792009 - -allefc- energy = -0.849857269029 -0.855008954040 - -ecos - energy = 12.989954252775 + -allefc- energy = -0.849857269030 -0.855008954041 + -ecos - energy = 12.989954252771 Alternative 2 - -atmefc- energy = 12.562449775755 - -elcefc- energy = -13.412307044784 + -atmefc- energy = 12.562449775751 + -elcefc- energy = -13.412307044780 -solnrg- energy = -0.424928634515 - -allefc- energy = -0.849857269029 - -ecos - energy = 12.989954252775 - 6 -226.7420016998 6.10D-05 3.48D-05 11.0 + -allefc- energy = -0.849857269030 + -ecos - energy = 12.989954252771 + 6 -226.7420016997 6.10D-05 3.48D-05 19.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7420016998 - (electrostatic) solvation energy = 226.7420016998 (******** kcal/mol) + sol phase energy = -226.7420016997 + (electrostatic) solvation energy = 226.7420016997 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.742001699754 - One-electron energy = -545.843729921573 - Two-electron energy = 202.738515813633 + Total SCF energy = -226.742001699685 + One-electron energy = -545.843729921464 + Two-electron energy = 202.738515813596 Nuclear repulsion energy = 103.373258155412 - COSMO energy = 12.989954252775 + COSMO energy = 12.989954252771 - Time for solution = 1.3s + Time for solution = 3.3s @@ -7922,7 +7923,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.232326D+00 Symmetry=a1 - MO Center= 1.4D-16, 3.6D-15, -5.2D-01, r^2= 1.3D+00 + MO Center= -4.5D-16, 9.5D-15, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.308848 1 O s 20 0.308848 2 O s @@ -7930,7 +7931,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.227111 3 C s Vector 6 Occ=2.000000D+00 E=-1.121184D+00 Symmetry=b2 - MO Center= 8.2D-31, -3.9D-15, -6.1D-01, r^2= 1.6D+00 + MO Center= 4.1D-17, -9.9D-15, -6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.382666 1 O s 20 -0.382666 2 O s @@ -7939,7 +7940,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.154979 2 O s Vector 7 Occ=2.000000D+00 E=-9.034288D-01 Symmetry=a1 - MO Center= 4.3D-16, -8.6D-17, 8.7D-01, r^2= 1.4D+00 + MO Center= 2.2D-17, -2.3D-16, 8.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323933 4 C s 48 0.309689 4 C s @@ -7947,7 +7948,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 -0.180694 4 C s Vector 8 Occ=2.000000D+00 E=-6.276806D-01 Symmetry=a1 - MO Center= 7.4D-33, 2.9D-17, 6.6D-01, r^2= 2.8D+00 + MO Center= 2.0D-17, -4.5D-16, 6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.281156 4 C pz 30 0.268403 3 C s @@ -7955,7 +7956,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.176608 2 O s 34 0.174609 3 C s Vector 9 Occ=2.000000D+00 E=-5.378885D-01 Symmetry=b2 - MO Center= 1.2D-32, -2.1D-17, 8.0D-01, r^2= 2.6D+00 + MO Center= 6.1D-20, 2.2D-17, 8.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.334315 4 C py 32 0.215033 3 C py @@ -7965,7 +7966,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.150994 6 H s Vector 10 Occ=2.000000D+00 E=-5.232912D-01 Symmetry=a1 - MO Center= 2.3D-18, 6.5D-17, -4.7D-02, r^2= 2.5D+00 + MO Center= -9.2D-34, -2.8D-17, -4.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.341085 3 C pz 4 -0.290697 1 O py @@ -7974,7 +7975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.164224 4 C pz Vector 11 Occ=2.000000D+00 E=-4.649181D-01 Symmetry=b1 - MO Center= 3.1D-17, -3.4D-15, -3.1D-01, r^2= 1.8D+00 + MO Center= 4.2D-16, -1.9D-15, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310606 1 O px 17 0.310606 2 O px @@ -7983,7 +7984,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.156194 4 C px Vector 12 Occ=2.000000D+00 E=-4.362092D-01 Symmetry=b2 - MO Center= 2.9D-16, 5.8D-16, 1.3D-01, r^2= 3.0D+00 + MO Center= -6.7D-30, -9.0D-17, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.287872 3 C py 46 -0.232261 4 C py @@ -7993,7 +7994,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.186998 1 O pz 23 0.186998 2 O pz Vector 13 Occ=2.000000D+00 E=-3.480293D-01 Symmetry=a1 - MO Center= -9.8D-16, -4.0D-16, -5.6D-01, r^2= 2.1D+00 + MO Center= 7.6D-17, 2.6D-16, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.386188 1 O pz 19 0.386188 2 O pz @@ -8002,14 +8003,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.174252 3 C pz Vector 14 Occ=2.000000D+00 E=-3.212425D-01 Symmetry=a2 - MO Center= -3.0D-16, 3.5D-15, -7.3D-01, r^2= 1.9D+00 + MO Center= -5.0D-17, 1.1D-15, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427678 1 O px 17 -0.427678 2 O px 7 0.395406 1 O px 21 -0.395406 2 O px Vector 15 Occ=2.000000D+00 E=-3.007471D-01 Symmetry=b2 - MO Center= 5.7D-31, 9.0D-17, -6.7D-01, r^2= 2.0D+00 + MO Center= 1.0D-17, -2.3D-16, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.349980 1 O py 18 0.349980 2 O py @@ -8018,7 +8019,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.229044 1 O pz 23 0.229044 2 O pz Vector 16 Occ=2.000000D+00 E=-2.333165D-01 Symmetry=b1 - MO Center= 8.1D-16, 3.8D-17, 7.6D-01, r^2= 2.2D+00 + MO Center= 1.0D-17, 3.6D-18, 7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.505435 4 C px 45 0.425177 4 C px @@ -8026,7 +8027,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.220898 1 O px 21 -0.220898 2 O px Vector 17 Occ=0.000000D+00 E= 3.321634D-01 Symmetry=a1 - MO Center= 5.7D-17, 2.6D-16, 1.9D+00, r^2= 3.3D+00 + MO Center= -5.0D-17, 1.6D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.930395 4 C s 58 -1.569275 5 H s @@ -8034,7 +8035,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.238071 3 C pz 47 0.194975 4 C pz Vector 18 Occ=0.000000D+00 E= 3.425165D-01 Symmetry=b1 - MO Center= 3.1D-15, 6.1D-16, 2.7D-01, r^2= 2.2D+00 + MO Center= 8.4D-16, 6.2D-16, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.900955 3 C px 49 -0.680077 4 C px @@ -8043,7 +8044,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.210248 2 O px 45 -0.188097 4 C px Vector 19 Occ=0.000000D+00 E= 3.657955D-01 Symmetry=b2 - MO Center= 1.6D-30, -5.4D-16, 1.9D+00, r^2= 3.4D+00 + MO Center= 5.4D-19, 1.1D-15, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.901186 5 H s 60 -1.901186 6 H s @@ -8051,7 +8052,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.316390 4 C py Vector 20 Occ=0.000000D+00 E= 5.364204D-01 Symmetry=a1 - MO Center= -1.4D-15, 5.2D-17, 1.0D+00, r^2= 3.3D+00 + MO Center= -8.9D-16, -7.0D-17, 1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.617705 3 C s 51 2.462840 4 C pz @@ -8061,7 +8062,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.374719 1 O pz 23 -0.374719 2 O pz Vector 21 Occ=0.000000D+00 E= 5.535034D-01 Symmetry=a1 - MO Center= -9.2D-16, -1.8D-16, 1.9D-01, r^2= 3.9D+00 + MO Center= 4.1D-17, -5.3D-16, 1.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.260020 3 C pz 48 -3.107744 4 C s @@ -8071,7 +8072,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.296104 3 C pz 30 0.255845 3 C s Vector 22 Occ=0.000000D+00 E= 5.815859D-01 Symmetry=b2 - MO Center= 3.7D-31, 1.0D-16, 3.0D-01, r^2= 3.4D+00 + MO Center= -4.2D-18, 3.2D-16, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.824004 3 C py 50 -1.522164 4 C py @@ -8081,14 +8082,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.465838 1 O py 22 0.465838 2 O py Vector 23 Occ=0.000000D+00 E= 8.394613D-01 Symmetry=b1 - MO Center= 4.9D-15, 2.1D-16, 7.7D-01, r^2= 2.2D+00 + MO Center= 3.0D-15, 3.0D-16, 7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.829811 4 C px 35 -0.718547 3 C px 31 0.629492 3 C px 49 -0.631249 4 C px Vector 24 Occ=0.000000D+00 E= 8.871082D-01 Symmetry=a1 - MO Center= -4.3D-15, 5.5D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= -8.0D-16, 2.0D-17, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.884383 3 C pz 48 -1.592306 4 C s @@ -8098,7 +8099,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.235399 1 O py 22 -0.235399 2 O py Vector 25 Occ=0.000000D+00 E= 9.297147D-01 Symmetry=a1 - MO Center= -2.1D-14, -1.8D-14, 7.3D-01, r^2= 2.4D+00 + MO Center= -2.1D-15, -1.8D-14, 7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.019637 3 C pz 34 1.088505 3 C s @@ -8108,7 +8109,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 59 -0.389272 6 H s 33 -0.376072 3 C pz Vector 26 Occ=0.000000D+00 E= 9.313002D-01 Symmetry=b2 - MO Center= 4.7D-30, -1.5D-14, 1.1D-01, r^2= 1.9D+00 + MO Center= 3.5D-18, 1.5D-14, 1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.269585 3 C py 32 -1.015774 3 C py @@ -8124,9 +8125,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 315.279729958951 0.000000000000 0.000000000000 + 315.279729958950 0.000000000000 0.000000000000 0.000000000000 166.017486378855 0.000000000000 - 0.000000000000 0.000000000000 149.262243580096 + 0.000000000000 0.000000000000 149.262243580095 Mulliken analysis of the total density -------------------------------------- @@ -8149,11 +8150,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 1.334546 0.000000 0.000000 + 1 0 0 1 1.334546 0.000000 -0.000000 2 2 0 0 -20.824126 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.895175 0.000000 77.702320 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -27.529635 0.000000 96.029660 @@ -8187,15 +8188,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.04 | 0.23 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.04 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -226.74200170 0.0D+00 0.05899 0.02437 0.00000 0.00000 11.3 +@ 0 -226.74200170 0.0D+00 0.05899 0.02437 0.00000 0.00000 19.9 @@ -8224,11 +8225,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 Torsion 2 3 4 6 0.00000 0.00000 Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. in cosmo_initialize ... solvent parameters @@ -8324,7 +8325,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 11.3s + Forming initial guess at 19.9s Loading old vectors from job with title : @@ -8349,7 +8350,7 @@ old potential 26 b2 - Starting SCF solution at 11.3s + Starting SCF solution at 20.0s @@ -8363,130 +8364,130 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.571287921944 - -elcefc- energy = -13.415342333915 + -atmefc- energy = 12.571287921954 + -elcefc- energy = -13.415342333927 -efcefc- energy = 0.424724178568 -lambda- energy = 0.002696972582 - -solnrg- energy = -0.419330233404 - -allefc- energy = -0.844054411972 -0.849448357135 - -ecos - energy = 12.996012100511 + -solnrg- energy = -0.419330233405 + -allefc- energy = -0.844054411973 -0.849448357137 + -ecos - energy = 12.996012100522 Alternative 2 - -atmefc- energy = 12.571287921944 - -elcefc- energy = -13.415342333915 + -atmefc- energy = 12.571287921954 + -elcefc- energy = -13.415342333927 -solnrg- energy = -0.422027205986 - -allefc- energy = -0.844054411972 - -ecos - energy = 12.996012100511 + -allefc- energy = -0.844054411973 + -ecos - energy = 12.996012100522 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 #quartets = 4.513D+04 #integrals = 4.829D+05 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7455239639 3.37D-01 8.97D-02 11.6 + 1 -226.7455239638 3.37D-01 8.97D-02 20.2 Alternative 1 - -atmefc- energy = 12.534789738110 - -elcefc- energy = -13.371481984274 + -atmefc- energy = 12.534789738115 + -elcefc- energy = -13.371481984279 -efcefc- energy = 0.421159260807 -lambda- energy = 0.002813137725 -solnrg- energy = -0.415532985357 -allefc- energy = -0.836692246164 -0.842318521614 - -ecos - energy = 12.955948998917 + -ecos - energy = 12.955948998922 Alternative 2 - -atmefc- energy = 12.534789738110 - -elcefc- energy = -13.371481984274 + -atmefc- energy = 12.534789738115 + -elcefc- energy = -13.371481984279 -solnrg- energy = -0.418346123082 -allefc- energy = -0.836692246164 - -ecos - energy = 12.955948998917 - 2 -226.7565346352 3.15D-02 1.66D-02 11.8 + -ecos - energy = 12.955948998922 + 2 -226.7565346351 3.15D-02 1.66D-02 20.7 Alternative 1 - -atmefc- energy = 12.525835019272 - -elcefc- energy = -13.360914714583 + -atmefc- energy = 12.525835019275 + -elcefc- energy = -13.360914714586 -efcefc- energy = 0.420378980827 -lambda- energy = 0.002839133171 -solnrg- energy = -0.414700714485 - -allefc- energy = -0.835079695311 -0.840757961653 - -ecos - energy = 12.946214000098 + -allefc- energy = -0.835079695311 -0.840757961654 + -ecos - energy = 12.946214000101 Alternative 2 - -atmefc- energy = 12.525835019271 - -elcefc- energy = -13.360914714583 + -atmefc- energy = 12.525835019275 + -elcefc- energy = -13.360914714586 -solnrg- energy = -0.417539847656 -allefc- energy = -0.835079695311 - -ecos - energy = 12.946214000098 - 3 -226.7567404889 3.78D-03 2.28D-03 12.0 + -ecos - energy = 12.946214000101 + 3 -226.7567404888 3.78D-03 2.28D-03 21.3 Alternative 1 - -atmefc- energy = 12.524001881004 - -elcefc- energy = -13.358733733391 + -atmefc- energy = 12.524001881007 + -elcefc- energy = -13.358733733394 -efcefc- energy = 0.420209413596 -lambda- energy = 0.002843487402 -solnrg- energy = -0.414522438792 - -allefc- energy = -0.834731852388 -0.840418827191 - -ecos - energy = 12.944211294599 + -allefc- energy = -0.834731852388 -0.840418827192 + -ecos - energy = 12.944211294602 Alternative 2 - -atmefc- energy = 12.524001881004 - -elcefc- energy = -13.358733733391 + -atmefc- energy = 12.524001881007 + -elcefc- energy = -13.358733733394 -solnrg- energy = -0.417365926194 -allefc- energy = -0.834731852388 - -ecos - energy = 12.944211294599 - 4 -226.7567436193 8.79D-04 4.77D-04 12.2 + -ecos - energy = 12.944211294602 + 4 -226.7567436192 8.79D-04 4.77D-04 22.1 Alternative 1 - -atmefc- energy = 12.523602573433 - -elcefc- energy = -13.358256836904 + -atmefc- energy = 12.523602573436 + -elcefc- energy = -13.358256836907 -efcefc- energy = 0.420171658016 -lambda- energy = 0.002844526281 -solnrg- energy = -0.414482605454 -allefc- energy = -0.834654263471 -0.840343316033 - -ecos - energy = 12.943774231450 + -ecos - energy = 12.943774231453 Alternative 2 - -atmefc- energy = 12.523602573433 - -elcefc- energy = -13.358256836904 + -atmefc- energy = 12.523602573436 + -elcefc- energy = -13.358256836907 -solnrg- energy = -0.417327131735 -allefc- energy = -0.834654263471 - -ecos - energy = 12.943774231450 - 5 -226.7567437734 1.98D-04 1.07D-04 12.5 + -ecos - energy = 12.943774231453 + 5 -226.7567437733 1.98D-04 1.07D-04 22.8 Alternative 1 - -atmefc- energy = 12.523514930591 - -elcefc- energy = -13.358152035895 + -atmefc- energy = 12.523514930594 + -elcefc- energy = -13.358152035898 -efcefc- energy = 0.420163307675 - -lambda- energy = 0.002844755022 - -solnrg- energy = -0.414473797630 + -lambda- energy = 0.002844755023 + -solnrg- energy = -0.414473797629 -allefc- energy = -0.834637105304 -0.840326615349 - -ecos - energy = 12.943678238266 + -ecos - energy = 12.943678238269 Alternative 2 - -atmefc- energy = 12.523514930591 - -elcefc- energy = -13.358152035895 + -atmefc- energy = 12.523514930594 + -elcefc- energy = -13.358152035898 -solnrg- energy = -0.417318552652 -allefc- energy = -0.834637105304 - -ecos - energy = 12.943678238266 - 6 -226.7567437811 4.51D-05 2.66D-05 12.7 + -ecos - energy = 12.943678238269 + 6 -226.7567437810 4.51D-05 2.66D-05 23.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7567437811 - (electrostatic) solvation energy = 226.7567437811 (******** kcal/mol) + sol phase energy = -226.7567437810 + (electrostatic) solvation energy = 226.7567437810 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.756743781128 - One-electron energy = -548.792624262021 - Two-electron energy = 204.113461455996 - Nuclear repulsion energy = 104.978740786632 - COSMO energy = 12.943678238266 + Total SCF energy = -226.756743781029 + One-electron energy = -548.792624262729 + Two-electron energy = 204.113461456354 + Nuclear repulsion energy = 104.978740787078 + COSMO energy = 12.943678238269 - Time for solution = 1.4s + Time for solution = 3.4s @@ -8541,7 +8542,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.270213D+00 Symmetry=a1 - MO Center= 2.2D-18, 1.2D-16, -5.2D-01, r^2= 1.2D+00 + MO Center= -3.2D-18, 8.3D-18, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.298148 1 O s 20 0.298148 2 O s @@ -8549,7 +8550,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238095 3 C s Vector 6 Occ=2.000000D+00 E=-1.158922D+00 Symmetry=b2 - MO Center= -5.1D-17, 2.2D-16, -5.7D-01, r^2= 1.5D+00 + MO Center= 3.7D-17, 1.6D-16, -5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.368429 1 O s 20 -0.368429 2 O s @@ -8558,7 +8559,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153577 2 O s Vector 7 Occ=2.000000D+00 E=-8.718428D-01 Symmetry=a1 - MO Center= -9.3D-19, 2.1D-16, 9.1D-01, r^2= 1.4D+00 + MO Center= -3.0D-18, 4.0D-16, 9.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323066 4 C s 48 0.314843 4 C s @@ -8566,7 +8567,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.164004 3 C s Vector 8 Occ=2.000000D+00 E=-6.258667D-01 Symmetry=a1 - MO Center= -6.0D-18, 2.6D-16, 3.1D-01, r^2= 3.0D+00 + MO Center= -6.5D-32, -2.1D-16, 3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.270443 3 C s 47 -0.230942 4 C pz @@ -8575,7 +8576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 -0.165365 4 C s 34 0.158286 3 C s Vector 9 Occ=2.000000D+00 E=-5.344642D-01 Symmetry=a1 - MO Center= -2.8D-18, -2.9D-16, 1.5D-01, r^2= 2.5D+00 + MO Center= -3.5D-18, -3.8D-16, 1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.332173 3 C pz 4 -0.270363 1 O py @@ -8584,7 +8585,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.155881 4 C pz Vector 10 Occ=2.000000D+00 E=-5.342921D-01 Symmetry=b2 - MO Center= 9.5D-17, 1.4D-16, 1.9D-01, r^2= 2.9D+00 + MO Center= -5.6D-24, -1.5D-16, 1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.273394 3 C py 46 0.255102 4 C py @@ -8594,7 +8595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.157881 2 O py Vector 11 Occ=2.000000D+00 E=-4.844524D-01 Symmetry=b1 - MO Center= -4.8D-17, -2.4D-16, -3.7D-01, r^2= 1.7D+00 + MO Center= 1.0D-17, -6.5D-17, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.321671 1 O px 17 0.321671 2 O px @@ -8602,7 +8603,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.244597 2 O px 35 0.175844 3 C px Vector 12 Occ=2.000000D+00 E=-4.547576D-01 Symmetry=b2 - MO Center= 2.7D-16, 7.3D-16, 6.9D-01, r^2= 3.0D+00 + MO Center= 1.9D-32, 7.5D-17, 6.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.300774 4 C py 58 -0.239280 5 H s @@ -8612,7 +8613,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.167381 1 O py 22 0.167381 2 O py Vector 13 Occ=2.000000D+00 E=-3.427555D-01 Symmetry=a1 - MO Center= -1.9D-16, -2.6D-16, -4.1D-01, r^2= 2.2D+00 + MO Center= 2.3D-17, -2.9D-17, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.386818 1 O pz 19 0.386818 2 O pz @@ -8621,14 +8622,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.194129 3 C pz Vector 14 Occ=2.000000D+00 E=-3.332844D-01 Symmetry=a2 - MO Center= -3.2D-16, 1.9D-16, -6.9D-01, r^2= 1.9D+00 + MO Center= -4.5D-17, 3.0D-17, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428300 1 O px 17 -0.428300 2 O px 7 0.392495 1 O px 21 -0.392495 2 O px Vector 15 Occ=2.000000D+00 E=-3.183799D-01 Symmetry=b2 - MO Center= 1.4D-19, -2.9D-16, -5.9D-01, r^2= 2.1D+00 + MO Center= 1.1D-17, -1.3D-15, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.318583 1 O py 18 0.318583 2 O py @@ -8637,7 +8638,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.257796 1 O pz 23 0.257796 2 O pz Vector 16 Occ=2.000000D+00 E=-2.160051D-01 Symmetry=b1 - MO Center= 1.0D-15, -2.5D-17, 9.1D-01, r^2= 2.0D+00 + MO Center= 2.5D-17, 2.4D-17, 9.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.547507 4 C px 45 0.439637 4 C px @@ -8645,7 +8646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.195185 1 O px 21 -0.195185 2 O px Vector 17 Occ=0.000000D+00 E= 3.353329D-01 Symmetry=a1 - MO Center= 5.0D-17, -3.3D-16, 1.9D+00, r^2= 3.3D+00 + MO Center= -3.7D-17, -1.5D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.953887 4 C s 58 -1.562791 5 H s @@ -8654,7 +8655,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.165606 1 O s 20 0.165606 2 O s Vector 18 Occ=0.000000D+00 E= 3.548574D-01 Symmetry=b1 - MO Center= 3.0D-15, 1.4D-15, 1.3D-01, r^2= 2.2D+00 + MO Center= -4.9D-19, 6.5D-16, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.917825 3 C px 49 -0.613392 4 C px @@ -8663,7 +8664,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.230000 2 O px 45 -0.167496 4 C px Vector 19 Occ=0.000000D+00 E= 3.780289D-01 Symmetry=b2 - MO Center= 9.4D-31, -1.3D-15, 2.0D+00, r^2= 3.3D+00 + MO Center= 6.5D-19, 3.8D-17, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.918436 4 C py 58 1.916978 5 H s @@ -8672,7 +8673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.216225 2 O s Vector 20 Occ=0.000000D+00 E= 5.409229D-01 Symmetry=a1 - MO Center= -1.5D-15, -1.4D-16, 1.0D+00, r^2= 3.2D+00 + MO Center= 8.7D-17, -1.2D-15, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.603527 3 C s 51 2.441680 4 C pz @@ -8682,7 +8683,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.355050 1 O pz 23 -0.355050 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488896D-01 Symmetry=a1 - MO Center= -1.1D-15, 5.3D-16, -7.6D-02, r^2= 3.8D+00 + MO Center= 6.2D-18, -6.3D-17, -7.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.048805 3 C pz 48 -2.590239 4 C s @@ -8692,7 +8693,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.244068 3 C s 34 -0.244051 3 C s Vector 22 Occ=0.000000D+00 E= 6.073668D-01 Symmetry=b2 - MO Center= -6.7D-32, 2.9D-16, 2.2D-01, r^2= 3.5D+00 + MO Center= -4.2D-18, 1.2D-15, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.282473 3 C py 6 1.850764 1 O s @@ -8702,14 +8703,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.544602 1 O py 22 0.544602 2 O py Vector 23 Occ=0.000000D+00 E= 8.501713D-01 Symmetry=b1 - MO Center= 6.2D-18, 1.5D-18, 5.5D-01, r^2= 2.2D+00 + MO Center= 4.5D-17, 2.4D-18, 5.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.880111 3 C px 45 -0.745542 4 C px 31 -0.732306 3 C px 49 0.494140 4 C px Vector 24 Occ=0.000000D+00 E= 9.184873D-01 Symmetry=a1 - MO Center= -2.8D-15, 3.3D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= 1.7D-16, -2.1D-14, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.665781 3 C pz 48 -1.455792 4 C s @@ -8719,7 +8720,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 57 0.230961 5 H s 59 0.230961 6 H s Vector 25 Occ=0.000000D+00 E= 9.377649D-01 Symmetry=a1 - MO Center= -1.4D-15, 4.1D-15, 9.6D-01, r^2= 2.3D+00 + MO Center= 7.6D-17, -4.7D-17, 9.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.560787 3 C pz 34 0.957753 3 C s @@ -8729,7 +8730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.343289 4 C s 6 0.256814 1 O s Vector 26 Occ=0.000000D+00 E= 9.395152D-01 Symmetry=b1 - MO Center= 3.4D-15, 1.4D-16, 7.7D-01, r^2= 2.5D+00 + MO Center= -9.9D-17, 2.2D-17, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.248713 3 C px 49 -1.168499 4 C px @@ -8742,9 +8743,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 306.742848934649 0.000000000000 0.000000000000 - 0.000000000000 158.960399361627 0.000000000000 - 0.000000000000 0.000000000000 147.782449573022 + 306.742848932058 0.000000000000 0.000000000000 + 0.000000000000 158.960399360762 0.000000000000 + 0.000000000000 0.000000000000 147.782449571296 Mulliken analysis of the total density -------------------------------------- @@ -8770,23 +8771,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 0.703349 0.000000 0.193898 2 2 0 0 -20.962885 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.563611 0.000000 76.957661 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -28.047752 0.000000 92.512571 - Parallel integral file used 13 records with 0 large values + Parallel integral file used 12 records with 0 large values Line search: step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.756744 mode=downhill new step= 1.16 predicted energy= -226.757041 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 1 @@ -8815,13 +8816,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 105.2764645240 + Effective nuclear repulsion energy (a.u.) 105.2764645184 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2213101198 + 0.0000000000 0.0000000000 0.2213101194 Symmetry information -------------------- @@ -8930,7 +8931,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 12.7s + Forming initial guess at 23.5s Loading old vectors from job with title : @@ -8955,7 +8956,7 @@ old potential 26 b1 - Starting SCF solution at 12.7s + Starting SCF solution at 23.6s @@ -8969,24 +8970,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.524822489734 - -elcefc- energy = -13.358906549789 - -efcefc- energy = 0.419909674463 - -lambda- energy = 0.002867644436 - -solnrg- energy = -0.414174385592 - -allefc- energy = -0.834084060055 -0.839819348927 - -ecos - energy = 12.944732164197 + -atmefc- energy = 12.524822489710 + -elcefc- energy = -13.358906549776 + -efcefc- energy = 0.419909674468 + -lambda- energy = 0.002867644435 + -solnrg- energy = -0.414174385598 + -allefc- energy = -0.834084060066 -0.839819348937 + -ecos - energy = 12.944732164178 Alternative 2 - -atmefc- energy = 12.524822489734 - -elcefc- energy = -13.358906549789 - -solnrg- energy = -0.417042030028 - -allefc- energy = -0.834084060055 - -ecos - energy = 12.944732164197 + -atmefc- energy = 12.524822489710 + -elcefc- energy = -13.358906549776 + -solnrg- energy = -0.417042030033 + -allefc- energy = -0.834084060066 + -ecos - energy = 12.944732164178 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -8998,67 +8999,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7566242554 5.73D-02 1.47D-02 13.0 + 1 -226.7566242553 5.73D-02 1.47D-02 23.8 Alternative 1 - -atmefc- energy = 12.518160839812 - -elcefc- energy = -13.351099338600 - -efcefc- energy = 0.419358111680 - -lambda- energy = 0.002888862286 - -solnrg- energy = -0.413580387108 - -allefc- energy = -0.832938498788 -0.838716223361 - -ecos - energy = 12.937518951492 + -atmefc- energy = 12.518160839942 + -elcefc- energy = -13.351099338766 + -efcefc- energy = 0.419358111697 + -lambda- energy = 0.002888862285 + -solnrg- energy = -0.413580387127 + -allefc- energy = -0.832938498824 -0.838716223395 + -ecos - energy = 12.937518951639 Alternative 2 - -atmefc- energy = 12.518160839812 - -elcefc- energy = -13.351099338600 - -solnrg- energy = -0.416469249394 - -allefc- energy = -0.832938498788 - -ecos - energy = 12.937518951492 - 2 -226.7569379205 3.06D-03 2.09D-03 13.2 + -atmefc- energy = 12.518160839942 + -elcefc- energy = -13.351099338766 + -solnrg- energy = -0.416469249412 + -allefc- energy = -0.832938498824 + -ecos - energy = 12.937518951639 + 2 -226.7569379205 3.06D-03 2.09D-03 24.4 Alternative 1 - -atmefc- energy = 12.516811391152 - -elcefc- energy = -13.349495205688 - -efcefc- energy = 0.419234138370 - -lambda- energy = 0.002892231102 - -solnrg- energy = -0.413449676166 - -allefc- energy = -0.832683814535 -0.838468276739 - -ecos - energy = 12.936045529522 + -atmefc- energy = 12.516811391311 + -elcefc- energy = -13.349495205887 + -efcefc- energy = 0.419234138389 + -lambda- energy = 0.002892231101 + -solnrg- energy = -0.413449676187 + -allefc- energy = -0.832683814576 -0.838468276778 + -ecos - energy = 12.936045529700 Alternative 2 - -atmefc- energy = 12.516811391152 - -elcefc- energy = -13.349495205688 - -solnrg- energy = -0.416341907268 - -allefc- energy = -0.832683814535 - -ecos - energy = 12.936045529522 - 3 -226.7569402420 6.86D-04 3.74D-04 13.4 + -atmefc- energy = 12.516811391311 + -elcefc- energy = -13.349495205887 + -solnrg- energy = -0.416341907288 + -allefc- energy = -0.832683814576 + -ecos - energy = 12.936045529700 + 3 -226.7569402420 6.86D-04 3.74D-04 25.1 Alternative 1 - -atmefc- energy = 12.516506024756 - -elcefc- energy = -13.349132708190 - -efcefc- energy = 0.419206376236 - -lambda- energy = 0.002893034519 - -solnrg- energy = -0.413420307198 - -allefc- energy = -0.832626683434 -0.838412752472 - -ecos - energy = 12.935712400992 + -atmefc- energy = 12.516506024921 + -elcefc- energy = -13.349132708397 + -efcefc- energy = 0.419206376256 + -lambda- energy = 0.002893034518 + -solnrg- energy = -0.413420307220 + -allefc- energy = -0.832626683476 -0.838412752511 + -ecos - energy = 12.935712401177 Alternative 2 - -atmefc- energy = 12.516506024756 - -elcefc- energy = -13.349132708190 - -solnrg- energy = -0.416313341717 - -allefc- energy = -0.832626683434 - -ecos - energy = 12.935712400992 - 4 -226.7569403368 1.54D-04 8.25D-05 13.7 + -atmefc- energy = 12.516506024921 + -elcefc- energy = -13.349132708397 + -solnrg- energy = -0.416313341738 + -allefc- energy = -0.832626683476 + -ecos - energy = 12.935712401177 + 4 -226.7569403367 1.54D-04 8.25D-05 25.7 Alternative 1 - -atmefc- energy = 12.516438238672 - -elcefc- energy = -13.349052295931 - -efcefc- energy = 0.419200240846 - -lambda- energy = 0.002893212217 - -solnrg- energy = -0.413413816412 - -allefc- energy = -0.832614057258 -0.838400481692 - -ecos - energy = 12.935638479519 + -atmefc- energy = 12.516438238839 + -elcefc- energy = -13.349052296139 + -efcefc- energy = 0.419200240866 + -lambda- energy = 0.002893212216 + -solnrg- energy = -0.413413816434 + -allefc- energy = -0.832614057300 -0.838400481732 + -ecos - energy = 12.935638479705 Alternative 2 - -atmefc- energy = 12.516438238672 - -elcefc- energy = -13.349052295931 - -solnrg- energy = -0.416307028629 - -allefc- energy = -0.832614057258 - -ecos - energy = 12.935638479519 - 5 -226.7569403414 3.48D-05 2.03D-05 13.9 + -atmefc- energy = 12.516438238839 + -elcefc- energy = -13.349052296139 + -solnrg- energy = -0.416307028650 + -allefc- energy = -0.832614057300 + -ecos - energy = 12.935638479705 + 5 -226.7569403414 3.48D-05 2.03D-05 26.2 COSMO solvation results ----------------------- @@ -9071,13 +9072,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Final RHF results ------------------ - Total SCF energy = -226.756940341442 - One-electron energy = -549.340037303429 - Two-electron energy = 204.370993958501 - Nuclear repulsion energy = 105.276464523967 - COSMO energy = 12.935638479519 + Total SCF energy = -226.756940341406 + One-electron energy = -549.340037293203 + Two-electron energy = 204.370993953724 + Nuclear repulsion energy = 105.276464518367 + COSMO energy = 12.935638479705 - Time for solution = 1.2s + Time for solution = 2.7s @@ -9132,7 +9133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.276683D+00 Symmetry=a1 - MO Center= 2.4D-18, 2.0D-16, -5.2D-01, r^2= 1.2D+00 + MO Center= -3.5D-18, -3.8D-16, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.296084 1 O s 20 0.296084 2 O s @@ -9140,7 +9141,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.240115 3 C s Vector 6 Occ=2.000000D+00 E=-1.165490D+00 Symmetry=b2 - MO Center= 1.3D-32, -3.0D-16, -5.6D-01, r^2= 1.4D+00 + MO Center= 3.3D-20, 4.3D-16, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.365727 1 O s 20 -0.365727 2 O s @@ -9149,7 +9150,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153357 2 O s Vector 7 Occ=2.000000D+00 E=-8.668048D-01 Symmetry=a1 - MO Center= 4.0D-19, 3.5D-16, 9.1D-01, r^2= 1.4D+00 + MO Center= -3.9D-18, 2.9D-16, 9.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.322718 4 C s 48 0.315721 4 C s @@ -9157,7 +9158,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.161033 3 C s Vector 8 Occ=2.000000D+00 E=-6.258673D-01 Symmetry=a1 - MO Center= -7.1D-18, 2.9D-16, 2.5D-01, r^2= 3.0D+00 + MO Center= -2.7D-18, -5.4D-17, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.270063 3 C s 47 -0.222228 4 C pz @@ -9167,7 +9168,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.153716 2 O py 34 0.154122 3 C s Vector 9 Occ=2.000000D+00 E=-5.362238D-01 Symmetry=a1 - MO Center= -5.1D-18, -2.7D-16, 1.8D-01, r^2= 2.5D+00 + MO Center= -3.3D-18, -9.1D-17, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330009 3 C pz 4 -0.265443 1 O py @@ -9176,7 +9177,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.153951 4 C pz Vector 10 Occ=2.000000D+00 E=-5.349831D-01 Symmetry=b2 - MO Center= 1.2D-16, 8.5D-17, 7.6D-02, r^2= 2.8D+00 + MO Center= -7.3D-32, -7.3D-17, 7.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283385 3 C py 46 0.238089 4 C py @@ -9186,7 +9187,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154621 4 C py Vector 11 Occ=2.000000D+00 E=-4.880744D-01 Symmetry=b1 - MO Center= -5.5D-17, -1.2D-16, -3.8D-01, r^2= 1.7D+00 + MO Center= 1.1D-17, 3.4D-18, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.323093 1 O px 17 0.323093 2 O px @@ -9194,7 +9195,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.244644 2 O px 35 0.173916 3 C px Vector 12 Occ=2.000000D+00 E=-4.564600D-01 Symmetry=b2 - MO Center= 2.6D-16, 8.6D-16, 8.0D-01, r^2= 2.9D+00 + MO Center= 6.2D-19, 5.8D-17, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311386 4 C py 58 -0.245542 5 H s @@ -9204,7 +9205,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.164207 1 O py 22 0.164207 2 O py Vector 13 Occ=2.000000D+00 E=-3.411400D-01 Symmetry=a1 - MO Center= -1.9D-16, -2.4D-16, -3.8D-01, r^2= 2.2D+00 + MO Center= 1.1D-18, 9.1D-18, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.385794 1 O pz 19 0.385794 2 O pz @@ -9213,14 +9214,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.197368 3 C pz Vector 14 Occ=2.000000D+00 E=-3.352808D-01 Symmetry=a2 - MO Center= -3.8D-16, 2.5D-16, -6.9D-01, r^2= 1.9D+00 + MO Center= -7.8D-18, 1.2D-16, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428461 1 O px 17 -0.428461 2 O px 7 0.391958 1 O px 21 -0.391958 2 O px Vector 15 Occ=2.000000D+00 E=-3.211055D-01 Symmetry=b2 - MO Center= -1.5D-18, 1.6D-16, -5.7D-01, r^2= 2.1D+00 + MO Center= 1.0D-17, 6.3D-17, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.317519 1 O pz 19 0.317519 2 O pz @@ -9229,7 +9230,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.262023 1 O pz 23 0.262023 2 O pz Vector 16 Occ=2.000000D+00 E=-2.132278D-01 Symmetry=b1 - MO Center= 1.1D-15, -8.6D-17, 9.3D-01, r^2= 2.0D+00 + MO Center= 2.0D-17, 5.5D-17, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.553925 4 C px 45 0.441511 4 C px @@ -9237,7 +9238,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.191868 2 O px 21 -0.191000 2 O px Vector 17 Occ=0.000000D+00 E= 3.358530D-01 Symmetry=a1 - MO Center= 5.2D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= -3.8D-17, -3.3D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.957745 4 C s 58 -1.561565 5 H s @@ -9246,7 +9247,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.171939 1 O s 20 0.171939 2 O s Vector 18 Occ=0.000000D+00 E= 3.575097D-01 Symmetry=b1 - MO Center= -9.8D-18, 1.6D-16, 1.1D-01, r^2= 2.2D+00 + MO Center= 6.8D-18, 7.8D-16, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.922224 3 C px 49 -0.602711 4 C px @@ -9255,7 +9256,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233176 2 O px 45 -0.163803 4 C px Vector 19 Occ=0.000000D+00 E= 3.798802D-01 Symmetry=b2 - MO Center= -7.1D-21, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= 6.7D-19, -3.8D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.920225 4 C py 58 1.917086 5 H s @@ -9264,7 +9265,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.228838 2 O s Vector 20 Occ=0.000000D+00 E= 5.414023D-01 Symmetry=a1 - MO Center= -3.2D-18, 2.0D-16, 9.8D-01, r^2= 3.2D+00 + MO Center= -3.8D-18, 5.8D-16, 9.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.605844 3 C s 51 2.390872 4 C pz @@ -9274,7 +9275,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350160 1 O pz 23 -0.350160 2 O pz Vector 21 Occ=0.000000D+00 E= 5.475017D-01 Symmetry=a1 - MO Center= 9.8D-18, -2.0D-16, -7.0D-02, r^2= 3.8D+00 + MO Center= 6.7D-18, -5.1D-16, -7.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.033846 3 C pz 48 -2.566296 4 C s @@ -9284,7 +9285,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238798 3 C s 34 -0.232287 3 C s Vector 22 Occ=0.000000D+00 E= 6.107054D-01 Symmetry=b2 - MO Center= -1.3D-18, -5.9D-16, 2.1D-01, r^2= 3.5D+00 + MO Center= -4.2D-18, -7.9D-16, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.357866 3 C py 6 1.914253 1 O s @@ -9294,14 +9295,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.556225 1 O py 22 0.556225 2 O py Vector 23 Occ=0.000000D+00 E= 8.511860D-01 Symmetry=b1 - MO Center= 1.6D-16, 3.2D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= -5.1D-17, 1.6D-17, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.914594 3 C px 31 -0.753036 3 C px 45 -0.723543 4 C px 49 0.461916 4 C px Vector 24 Occ=0.000000D+00 E= 9.242045D-01 Symmetry=a1 - MO Center= -2.9D-15, 2.9D-14, -2.8D-01, r^2= 2.3D+00 + MO Center= 1.8D-16, -2.4D-14, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.691112 3 C pz 48 -1.441864 4 C s @@ -9311,7 +9312,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.221125 1 O pz 19 -0.221125 2 O pz Vector 25 Occ=0.000000D+00 E= 9.374511D-01 Symmetry=a1 - MO Center= -7.7D-16, 5.2D-15, 1.0D+00, r^2= 2.3D+00 + MO Center= 7.3D-17, 5.4D-16, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.436097 3 C pz 34 0.960720 3 C s @@ -9321,7 +9322,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.417622 4 C s 6 0.211323 1 O s Vector 26 Occ=0.000000D+00 E= 9.378952D-01 Symmetry=b1 - MO Center= 2.8D-15, -3.7D-18, 8.1D-01, r^2= 2.5D+00 + MO Center= -6.3D-17, 3.5D-17, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.220301 3 C px 49 -1.177647 4 C px @@ -9334,9 +9335,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 305.255469482350 0.000000000000 0.000000000000 - 0.000000000000 157.928917964481 0.000000000000 - 0.000000000000 0.000000000000 147.326551517868 + 305.255469509672 0.000000000000 0.000000000000 + 0.000000000000 157.928917984007 0.000000000000 + 0.000000000000 0.000000000000 147.326551525664 Mulliken analysis of the total density -------------------------------------- @@ -9362,8 +9363,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 0.597764 0.000000 0.221310 2 2 0 0 -20.983387 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.494495 0.000000 76.728739 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -28.140159 0.000000 92.001706 @@ -9397,15 +9398,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.05 | 0.17 | + | CPU | 0.05 | 0.29 | ---------------------------------------- - | WALL | 0.05 | 0.17 | + | WALL | 0.05 | 0.29 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -226.75694034 -1.5D-02 0.01504 0.00468 0.04492 0.15068 14.1 +@ 1 -226.75694034 -1.5D-02 0.01504 0.00468 0.04492 0.15068 26.9 @@ -9433,10 +9434,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 Torsion 2 3 4 5 180.00000 0.00000 15 Torsion 2 3 4 6 0.00000 0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. in cosmo_initialize ... solvent parameters @@ -9532,7 +9533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 14.1s + Forming initial guess at 26.9s Loading old vectors from job with title : @@ -9557,7 +9558,7 @@ old potential 26 b1 - Starting SCF solution at 14.1s + Starting SCF solution at 27.0s @@ -9571,24 +9572,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.501655002577 - -elcefc- energy = -13.333447452893 - -efcefc- energy = 0.418770183865 + -atmefc- energy = 12.501655002871 + -elcefc- energy = -13.333447453226 + -efcefc- energy = 0.418770183885 -lambda- energy = 0.002873958707 - -solnrg- energy = -0.413022266451 - -allefc- energy = -0.831792450316 -0.837540367731 - -ecos - energy = 12.920425186442 + -solnrg- energy = -0.413022266471 + -allefc- energy = -0.831792450356 -0.837540367770 + -ecos - energy = 12.920425186756 Alternative 2 - -atmefc- energy = 12.501655002577 - -elcefc- energy = -13.333447452893 - -solnrg- energy = -0.415896225158 - -allefc- energy = -0.831792450316 - -ecos - energy = 12.920425186442 + -atmefc- energy = 12.501655002871 + -elcefc- energy = -13.333447453226 + -solnrg- energy = -0.415896225178 + -allefc- energy = -0.831792450356 + -ecos - energy = 12.920425186756 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -9600,56 +9601,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7570692968 4.28D-02 1.05D-02 14.4 + 1 -226.7570692966 4.28D-02 1.05D-02 27.2 Alternative 1 - -atmefc- energy = 12.504262762790 - -elcefc- energy = -13.336337935195 - -efcefc- energy = 0.418906779748 + -atmefc- energy = 12.504262762901 + -elcefc- energy = -13.336337935318 + -efcefc- energy = 0.418906779755 -lambda- energy = 0.002869193546 - -solnrg- energy = -0.413168392657 - -allefc- energy = -0.832075172405 -0.837813559497 - -ecos - energy = 12.923169542538 + -solnrg- energy = -0.413168392663 + -allefc- energy = -0.832075172417 -0.837813559509 + -ecos - energy = 12.923169542656 Alternative 2 - -atmefc- energy = 12.504262762790 - -elcefc- energy = -13.336337935195 - -solnrg- energy = -0.416037586203 - -allefc- energy = -0.832075172405 - -ecos - energy = 12.923169542538 - 2 -226.7572205907 1.10D-03 2.74D-04 14.6 + -atmefc- energy = 12.504262762901 + -elcefc- energy = -13.336337935318 + -solnrg- energy = -0.416037586209 + -allefc- energy = -0.832075172417 + -ecos - energy = 12.923169542656 + 2 -226.7572205905 1.10D-03 2.74D-04 27.7 Alternative 1 - -atmefc- energy = 12.504449160401 - -elcefc- energy = -13.336544167241 - -efcefc- energy = 0.418916160883 + -atmefc- energy = 12.504449160473 + -elcefc- energy = -13.336544167318 + -efcefc- energy = 0.418916160885 -lambda- energy = 0.002868657463 - -solnrg- energy = -0.413178845957 - -allefc- energy = -0.832095006840 -0.837832321765 - -ecos - energy = 12.923365321284 + -solnrg- energy = -0.413178845960 + -allefc- energy = -0.832095006845 -0.837832321771 + -ecos - energy = 12.923365321358 Alternative 2 - -atmefc- energy = 12.504449160401 - -elcefc- energy = -13.336544167241 - -solnrg- energy = -0.416047503420 - -allefc- energy = -0.832095006840 - -ecos - energy = 12.923365321284 - 3 -226.7572207091 5.80D-05 1.61D-05 14.9 + -atmefc- energy = 12.504449160473 + -elcefc- energy = -13.336544167318 + -solnrg- energy = -0.416047503423 + -allefc- energy = -0.832095006845 + -ecos - energy = 12.923365321358 + 3 -226.7572207089 5.80D-05 1.61D-05 28.3 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7572207091 - (electrostatic) solvation energy = 226.7572207091 (******** kcal/mol) + sol phase energy = -226.7572207089 + (electrostatic) solvation energy = 226.7572207089 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.757220709072 - One-electron energy = -547.953068506574 - Two-electron energy = 203.671893163185 - Nuclear repulsion energy = 104.600589313033 - COSMO energy = 12.923365321284 + Total SCF energy = -226.757220708898 + One-electron energy = -547.953068513819 + Two-electron energy = 203.671893166890 + Nuclear repulsion energy = 104.600589316673 + COSMO energy = 12.923365321358 - Time for solution = 0.7s + Time for solution = 1.4s @@ -9704,7 +9705,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.274173D+00 Symmetry=a1 - MO Center= 2.6D-18, 2.3D-16, -5.3D-01, r^2= 1.2D+00 + MO Center= -5.5D-18, -1.9D-16, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297870 1 O s 20 0.297870 2 O s @@ -9712,7 +9713,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238383 3 C s Vector 6 Occ=2.000000D+00 E=-1.163242D+00 Symmetry=b2 - MO Center= 2.6D-18, -9.9D-17, -5.8D-01, r^2= 1.5D+00 + MO Center= 3.3D-19, 2.0D-16, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367491 1 O s 20 -0.367491 2 O s @@ -9721,7 +9722,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153542 2 O s Vector 7 Occ=2.000000D+00 E=-8.643566D-01 Symmetry=a1 - MO Center= -1.5D-32, -5.8D-18, 9.3D-01, r^2= 1.4D+00 + MO Center= 4.0D-33, 7.0D-18, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323174 4 C s 48 0.317899 4 C s @@ -9729,7 +9730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.161249 3 C s Vector 8 Occ=2.000000D+00 E=-6.271612D-01 Symmetry=a1 - MO Center= -4.5D-18, 6.1D-17, 2.4D-01, r^2= 3.0D+00 + MO Center= -5.6D-18, 1.1D-17, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272573 3 C s 47 -0.220869 4 C pz @@ -9739,7 +9740,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152106 1 O py 22 -0.152106 2 O py Vector 9 Occ=2.000000D+00 E=-5.355947D-01 Symmetry=a1 - MO Center= -1.7D-18, -2.6D-16, 1.6D-01, r^2= 2.5D+00 + MO Center= -7.7D-33, -8.8D-17, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330707 3 C pz 4 -0.266525 1 O py @@ -9748,7 +9749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.152899 4 C pz Vector 10 Occ=2.000000D+00 E=-5.332517D-01 Symmetry=b2 - MO Center= 2.4D-21, -2.0D-17, 8.2D-02, r^2= 2.8D+00 + MO Center= -7.1D-32, -1.3D-18, 8.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283795 3 C py 46 0.238937 4 C py @@ -9758,7 +9759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154351 4 C py Vector 11 Occ=2.000000D+00 E=-4.861008D-01 Symmetry=b1 - MO Center= -5.5D-17, -1.0D-16, -4.0D-01, r^2= 1.7D+00 + MO Center= 1.8D-18, -6.8D-17, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324192 1 O px 17 0.324192 2 O px @@ -9766,7 +9767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.246160 2 O px 35 0.175495 3 C px Vector 12 Occ=2.000000D+00 E=-4.567337D-01 Symmetry=b2 - MO Center= 4.7D-33, 2.3D-16, 8.0D-01, r^2= 2.9D+00 + MO Center= 1.9D-19, -1.1D-16, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311886 4 C py 58 -0.244012 5 H s @@ -9776,7 +9777,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161089 1 O py 22 0.161089 2 O py Vector 13 Occ=2.000000D+00 E=-3.424933D-01 Symmetry=a1 - MO Center= -1.9D-16, 6.0D-16, -3.9D-01, r^2= 2.2D+00 + MO Center= 3.9D-18, -8.4D-17, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384544 1 O pz 19 0.384544 2 O pz @@ -9785,14 +9786,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.196869 3 C pz Vector 14 Occ=2.000000D+00 E=-3.352427D-01 Symmetry=a2 - MO Center= 2.8D-19, 9.6D-17, -7.0D-01, r^2= 1.9D+00 + MO Center= -8.0D-18, 1.2D-16, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428547 1 O px 17 -0.428547 2 O px 7 0.392076 1 O px 21 -0.392076 2 O px Vector 15 Occ=2.000000D+00 E=-3.215908D-01 Symmetry=b2 - MO Center= -3.6D-19, 2.4D-16, -6.0D-01, r^2= 2.1D+00 + MO Center= 1.0D-17, -1.2D-16, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.317771 1 O py 18 0.317771 2 O py @@ -9801,7 +9802,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.258535 1 O pz 23 0.258535 2 O pz Vector 16 Occ=2.000000D+00 E=-2.139869D-01 Symmetry=b1 - MO Center= 1.1D-15, 2.4D-17, 9.4D-01, r^2= 2.0D+00 + MO Center= 2.4D-17, -1.6D-17, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.554493 4 C px 45 0.441800 4 C px @@ -9809,7 +9810,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.189161 2 O px 21 -0.188682 2 O px Vector 17 Occ=0.000000D+00 E= 3.343947D-01 Symmetry=a1 - MO Center= 5.2D-17, -9.5D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= -3.7D-17, 5.5D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969180 4 C s 58 -1.559761 5 H s @@ -9818,7 +9819,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.165264 1 O s 20 0.165264 2 O s Vector 18 Occ=0.000000D+00 E= 3.516840D-01 Symmetry=b1 - MO Center= 9.6D-18, 4.1D-17, 1.0D-01, r^2= 2.2D+00 + MO Center= 1.1D-17, 6.3D-16, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.907481 3 C px 49 -0.587021 4 C px @@ -9827,7 +9828,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233316 2 O px 45 -0.167575 4 C px Vector 19 Occ=0.000000D+00 E= 3.792383D-01 Symmetry=b2 - MO Center= -4.6D-21, 7.8D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= 5.9D-19, -3.6D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.897041 5 H s 60 -1.897041 6 H s @@ -9836,7 +9837,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.207270 2 O s Vector 20 Occ=0.000000D+00 E= 5.368351D-01 Symmetry=a1 - MO Center= -2.2D-18, -2.0D-16, 9.1D-01, r^2= 3.2D+00 + MO Center= -3.6D-18, 3.6D-16, 9.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.444263 3 C s 51 2.293863 4 C pz @@ -9846,7 +9847,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350899 1 O pz 23 -0.350899 2 O pz Vector 21 Occ=0.000000D+00 E= 5.491351D-01 Symmetry=a1 - MO Center= 2.0D-17, -3.5D-16, -3.6D-02, r^2= 3.8D+00 + MO Center= -1.4D-17, 6.4D-16, -3.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.042188 3 C pz 48 -2.524906 4 C s @@ -9856,7 +9857,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.244927 3 C s 34 -0.212288 3 C s Vector 22 Occ=0.000000D+00 E= 6.059846D-01 Symmetry=b2 - MO Center= -1.3D-18, -2.4D-16, 2.3D-01, r^2= 3.5D+00 + MO Center= -4.1D-18, 1.1D-16, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.240389 3 C py 6 1.841193 1 O s @@ -9866,14 +9867,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.540074 1 O py 22 0.540074 2 O py Vector 23 Occ=0.000000D+00 E= 8.519632D-01 Symmetry=b1 - MO Center= 1.6D-16, 3.1D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= 2.1D-18, 1.4D-18, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.907444 3 C px 31 -0.758045 3 C px 45 -0.725019 4 C px 49 0.465814 4 C px Vector 24 Occ=0.000000D+00 E= 9.202464D-01 Symmetry=a1 - MO Center= -1.9D-15, 3.5D-14, 5.8D-02, r^2= 2.7D+00 + MO Center= 1.5D-16, -1.8D-14, 5.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.371333 4 C s 37 1.289978 3 C pz @@ -9883,7 +9884,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.395381 4 C pz 57 0.311577 5 H s Vector 25 Occ=0.000000D+00 E= 9.352409D-01 Symmetry=a1 - MO Center= -2.0D-15, 3.9D-15, 7.7D-01, r^2= 2.5D+00 + MO Center= 7.2D-17, 1.5D-15, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.683184 3 C pz 34 0.822348 3 C s @@ -9893,7 +9894,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.298272 1 O s 20 0.298272 2 O s Vector 26 Occ=0.000000D+00 E= 9.366120D-01 Symmetry=b1 - MO Center= 2.8D-15, 3.6D-17, 8.1D-01, r^2= 2.5D+00 + MO Center= -4.1D-17, -1.0D-17, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.213547 3 C px 49 -1.172329 4 C px @@ -9906,9 +9907,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 309.610628890628 0.000000000000 0.000000000000 - 0.000000000000 162.093356180168 0.000000000000 - 0.000000000000 0.000000000000 147.517272710460 + 309.610628868836 0.000000000000 0.000000000000 + 0.000000000000 162.093356175067 0.000000000000 + 0.000000000000 0.000000000000 147.517272693769 Mulliken analysis of the total density -------------------------------------- @@ -9930,26 +9931,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.641767 0.000000 -0.181386 2 2 0 0 -21.033482 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.507509 0.000000 76.815672 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -28.301840 0.000000 94.384578 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values Line search: step= 1.00 grad=-7.4D-04 hess= 4.6D-04 energy= -226.757221 mode=downhill new step= 0.81 predicted energy= -226.757238 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 2 @@ -9963,12 +9964,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11221357 -0.71838994 - 2 o 8.0000 0.00000000 1.11221357 -0.71838994 + 1 o 8.0000 0.00000000 -1.11221357 -0.71838993 + 2 o 8.0000 0.00000000 1.11221357 -0.71838993 3 c 6.0000 0.00000000 0.00000000 -0.06790845 4 c 6.0000 0.00000000 0.00000000 1.34076392 - 5 h 1.0000 0.00000000 -0.92570297 1.90121206 - 6 h 1.0000 0.00000000 0.92570297 1.90121206 + 5 h 1.0000 0.00000000 -0.92570297 1.90121205 + 6 h 1.0000 0.00000000 0.92570297 1.90121205 Atomic Mass ----------- @@ -9978,13 +9979,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7305414315 + Effective nuclear repulsion energy (a.u.) 104.7305415936 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1033340368 + 0.0000000000 0.0000000000 -0.1033339405 Symmetry information -------------------- @@ -10093,7 +10094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 14.9s + Forming initial guess at 28.6s Loading old vectors from job with title : @@ -10118,7 +10119,7 @@ old potential 26 b1 - Starting SCF solution at 14.9s + Starting SCF solution at 28.7s @@ -10132,24 +10133,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.507277227610 - -elcefc- energy = -13.339528715259 - -efcefc- energy = 0.418998575812 - -lambda- energy = 0.002872831988 - -solnrg- energy = -0.413252911837 - -allefc- energy = -0.832251487650 -0.837997151625 - -ecos - energy = 12.926275803422 + -atmefc- energy = 12.507277231137 + -elcefc- energy = -13.339528718986 + -efcefc- energy = 0.418998575917 + -lambda- energy = 0.002872831993 + -solnrg- energy = -0.413252911932 + -allefc- energy = -0.832251487848 -0.837997151834 + -ecos - energy = 12.926275807054 Alternative 2 - -atmefc- energy = 12.507277227610 - -elcefc- energy = -13.339528715259 - -solnrg- energy = -0.416125743825 - -allefc- energy = -0.832251487650 - -ecos - energy = 12.926275803422 + -atmefc- energy = 12.507277231137 + -elcefc- energy = -13.339528718986 + -solnrg- energy = -0.416125743924 + -allefc- energy = -0.832251487848 + -ecos - energy = 12.926275807054 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -10161,56 +10162,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7572313772 8.23D-03 2.01D-03 15.2 + 1 -226.7572313770 8.23D-03 2.01D-03 28.9 Alternative 1 - -atmefc- energy = 12.506815562874 - -elcefc- energy = -13.339017668637 - -efcefc- energy = 0.418974691850 - -lambda- energy = 0.002873638969 - -solnrg- energy = -0.413227413912 - -allefc- energy = -0.832202105763 -0.837949383701 - -ecos - energy = 12.925790254724 + -atmefc- energy = 12.506815565838 + -elcefc- energy = -13.339017671741 + -efcefc- energy = 0.418974691926 + -lambda- energy = 0.002873638975 + -solnrg- energy = -0.413227413976 + -allefc- energy = -0.832202105903 -0.837949383853 + -ecos - energy = 12.925790257765 Alternative 2 - -atmefc- energy = 12.506815562874 - -elcefc- energy = -13.339017668637 - -solnrg- energy = -0.416101052881 - -allefc- energy = -0.832202105763 - -ecos - energy = 12.925790254724 - 2 -226.7572369806 1.38D-04 3.84D-05 15.4 + -atmefc- energy = 12.506815565838 + -elcefc- energy = -13.339017671741 + -solnrg- energy = -0.416101052951 + -allefc- energy = -0.832202105903 + -ecos - energy = 12.925790257765 + 2 -226.7572369805 1.38D-04 3.84D-05 29.5 Alternative 1 - -atmefc- energy = 12.506766136650 - -elcefc- energy = -13.338962291831 - -efcefc- energy = 0.418971855396 - -lambda- energy = 0.002873777806 - -solnrg- energy = -0.413224299785 - -allefc- energy = -0.832196155181 -0.837943710792 - -ecos - energy = 12.925737992046 + -atmefc- energy = 12.506766139555 + -elcefc- energy = -13.338962294869 + -efcefc- energy = 0.418971855469 + -lambda- energy = 0.002873777812 + -solnrg- energy = -0.413224299845 + -allefc- energy = -0.832196155314 -0.837943710938 + -ecos - energy = 12.925737995024 Alternative 2 - -atmefc- energy = 12.506766136650 - -elcefc- energy = -13.338962291831 - -solnrg- energy = -0.416098077591 - -allefc- energy = -0.832196155181 - -ecos - energy = 12.925737992046 - 3 -226.7572369827 1.29D-05 5.26D-06 15.6 + -atmefc- energy = 12.506766139555 + -elcefc- energy = -13.338962294869 + -solnrg- energy = -0.416098077657 + -allefc- energy = -0.832196155314 + -ecos - energy = 12.925737995024 + 3 -226.7572369825 1.29D-05 5.26D-06 29.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7572369827 - (electrostatic) solvation energy = 226.7572369827 (******** kcal/mol) + sol phase energy = -226.7572369825 + (electrostatic) solvation energy = 226.7572369825 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.757236982651 - One-electron energy = -548.219971031474 - Two-electron energy = 203.806454625283 - Nuclear repulsion energy = 104.730541431495 - COSMO energy = 12.925737992046 + Total SCF energy = -226.757236982472 + One-electron energy = -548.219971364157 + Two-electron energy = 203.806454793086 + Nuclear repulsion energy = 104.730541593575 + COSMO energy = 12.925737995024 - Time for solution = 0.7s + Time for solution = 1.4s @@ -10265,7 +10266,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.274653D+00 Symmetry=a1 - MO Center= -3.7D-20, -1.2D-16, -5.3D-01, r^2= 1.2D+00 + MO Center= -5.1D-18, -1.6D-16, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297527 1 O s 20 0.297527 2 O s @@ -10273,7 +10274,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238716 3 C s Vector 6 Occ=2.000000D+00 E=-1.163672D+00 Symmetry=b2 - MO Center= 2.6D-18, 7.7D-17, -5.8D-01, r^2= 1.4D+00 + MO Center= -5.8D-20, 4.3D-16, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367156 1 O s 20 -0.367156 2 O s @@ -10282,7 +10283,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153506 2 O s Vector 7 Occ=2.000000D+00 E=-8.648227D-01 Symmetry=a1 - MO Center= 5.5D-19, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + MO Center= 1.1D-19, 1.9D-17, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323088 4 C s 48 0.317480 4 C s @@ -10290,7 +10291,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.161217 3 C s Vector 8 Occ=2.000000D+00 E=-6.269100D-01 Symmetry=a1 - MO Center= -1.9D-32, 4.5D-17, 2.4D-01, r^2= 3.0D+00 + MO Center= -4.6D-18, -2.9D-18, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272087 3 C s 47 -0.221137 4 C pz @@ -10300,7 +10301,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152416 1 O py 22 -0.152416 2 O py Vector 9 Occ=2.000000D+00 E=-5.357192D-01 Symmetry=a1 - MO Center= -2.4D-18, -1.1D-16, 1.7D-01, r^2= 2.5D+00 + MO Center= -2.0D-20, 8.6D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330579 3 C pz 4 -0.266317 1 O py @@ -10309,7 +10310,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.153099 4 C pz Vector 10 Occ=2.000000D+00 E=-5.335855D-01 Symmetry=b2 - MO Center= 1.9D-21, 5.3D-17, 8.1D-02, r^2= 2.8D+00 + MO Center= 2.7D-20, -7.3D-17, 8.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.283730 3 C py 46 0.238761 4 C py @@ -10319,7 +10320,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.154407 4 C py Vector 11 Occ=2.000000D+00 E=-4.864762D-01 Symmetry=b1 - MO Center= -5.4D-17, 6.8D-17, -4.0D-01, r^2= 1.7D+00 + MO Center= 1.7D-18, -2.5D-18, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.323981 1 O px 17 0.323981 2 O px @@ -10327,7 +10328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.245867 2 O px 35 0.175200 3 C px Vector 12 Occ=2.000000D+00 E=-4.566803D-01 Symmetry=b2 - MO Center= -3.1D-21, 6.9D-17, 8.0D-01, r^2= 2.9D+00 + MO Center= 2.7D-19, 9.9D-17, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.311808 4 C py 58 -0.244301 5 H s @@ -10337,7 +10338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161685 1 O py 22 0.161685 2 O py Vector 13 Occ=2.000000D+00 E=-3.422337D-01 Symmetry=a1 - MO Center= 3.1D-18, -5.2D-17, -3.8D-01, r^2= 2.2D+00 + MO Center= 3.5D-18, -1.1D-16, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384790 1 O pz 19 0.384790 2 O pz @@ -10346,14 +10347,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.196959 3 C pz Vector 14 Occ=2.000000D+00 E=-3.352488D-01 Symmetry=a2 - MO Center= 2.8D-19, 8.7D-17, -7.0D-01, r^2= 1.9D+00 + MO Center= -7.7D-18, 1.8D-16, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428530 1 O px 17 -0.428530 2 O px 7 0.392054 1 O px 21 -0.392054 2 O px Vector 15 Occ=2.000000D+00 E=-3.215017D-01 Symmetry=b2 - MO Center= -3.6D-19, 3.5D-16, -5.9D-01, r^2= 2.1D+00 + MO Center= 1.0D-17, -9.0D-17, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316872 1 O py 18 0.316872 2 O py @@ -10362,7 +10363,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.259209 1 O pz 23 0.259209 2 O pz Vector 16 Occ=2.000000D+00 E=-2.138375D-01 Symmetry=b1 - MO Center= 1.0D-15, -4.1D-17, 9.4D-01, r^2= 2.0D+00 + MO Center= 2.4D-17, 1.1D-16, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.554388 4 C px 45 0.441737 4 C px @@ -10370,7 +10371,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.189681 2 O px 21 -0.189127 2 O px Vector 17 Occ=0.000000D+00 E= 3.346788D-01 Symmetry=a1 - MO Center= 5.2D-17, -2.3D-16, 1.9D+00, r^2= 3.3D+00 + MO Center= -3.7D-17, -1.0D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.966934 4 C s 58 -1.560131 5 H s @@ -10379,7 +10380,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.166515 1 O s 20 0.166515 2 O s Vector 18 Occ=0.000000D+00 E= 3.528138D-01 Symmetry=b1 - MO Center= 8.9D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 + MO Center= 1.1D-17, 6.1D-16, 1.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910298 3 C px 49 -0.590020 4 C px @@ -10388,7 +10389,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233294 2 O px 45 -0.166862 4 C px Vector 19 Occ=0.000000D+00 E= 3.793678D-01 Symmetry=b2 - MO Center= -5.0D-21, -9.3D-17, 2.0D+00, r^2= 3.3D+00 + MO Center= 6.1D-19, -1.1D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 1.891617 4 C py 58 1.900954 5 H s @@ -10397,7 +10398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.211459 2 O s Vector 20 Occ=0.000000D+00 E= 5.377554D-01 Symmetry=a1 - MO Center= -4.6D-18, -5.7D-17, 9.2D-01, r^2= 3.2D+00 + MO Center= -3.9D-18, -3.6D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.475790 3 C s 51 2.309022 4 C pz @@ -10407,7 +10408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350596 1 O pz 23 -0.350596 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488214D-01 Symmetry=a1 - MO Center= 1.6D-17, -2.0D-16, -3.9D-02, r^2= 3.8D+00 + MO Center= 7.2D-18, -3.4D-16, -3.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.042529 3 C pz 48 -2.537284 4 C s @@ -10417,7 +10418,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243676 3 C s 34 -0.206636 3 C s Vector 22 Occ=0.000000D+00 E= 6.069174D-01 Symmetry=b2 - MO Center= -1.3D-18, -1.4D-15, 2.2D-01, r^2= 3.5D+00 + MO Center= -4.1D-18, -2.6D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.262866 3 C py 6 1.855172 1 O s @@ -10427,34 +10428,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.543185 1 O py 22 0.543185 2 O py Vector 23 Occ=0.000000D+00 E= 8.518290D-01 Symmetry=b1 - MO Center= 1.5D-16, 4.0D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= -1.1D-17, -9.9D-18, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.908754 3 C px 31 -0.757071 3 C px 45 -0.724771 4 C px 49 0.465110 4 C px Vector 24 Occ=0.000000D+00 E= 9.211120D-01 Symmetry=a1 - MO Center= -2.1D-15, 3.5D-14, -6.7D-03, r^2= 2.7D+00 + MO Center= 1.5D-16, -1.9D-14, -6.7D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -1.389271 4 C s 37 1.360436 3 C pz + 48 -1.389271 4 C s 37 1.360437 3 C pz 30 0.851519 3 C s 34 -0.552908 3 C s 33 -0.508676 3 C pz 6 0.448754 1 O s 20 0.448754 2 O s 51 -0.392946 4 C pz 47 0.389490 4 C pz 57 0.296612 5 H s Vector 25 Occ=0.000000D+00 E= 9.356372D-01 Symmetry=a1 - MO Center= -1.7D-15, 3.4D-15, 8.2D-01, r^2= 2.5D+00 + MO Center= 7.3D-17, 1.4D-15, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.652853 3 C pz 34 0.855426 3 C s + 37 1.652852 3 C pz 34 0.855426 3 C s 51 0.791497 4 C pz 33 -0.697681 3 C pz 44 -0.675965 4 C s 30 -0.462885 3 C s 57 -0.443905 5 H s 59 -0.443905 6 H s 6 0.284709 1 O s 20 0.284709 2 O s Vector 26 Occ=0.000000D+00 E= 9.368588D-01 Symmetry=b1 - MO Center= 2.8D-15, -5.2D-18, 8.1D-01, r^2= 2.5D+00 + MO Center= -1.9D-17, -5.8D-18, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.214900 3 C px 49 -1.173350 4 C px @@ -10467,9 +10468,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.764165109015 0.000000000000 0.000000000000 - 0.000000000000 161.281783563623 0.000000000000 - 0.000000000000 0.000000000000 147.482381545392 + 308.764164055858 0.000000000000 0.000000000000 + 0.000000000000 161.281782566075 0.000000000000 + 0.000000000000 0.000000000000 147.482381489783 Mulliken analysis of the total density -------------------------------------- @@ -10495,14 +10496,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 0.633244 0.000000 -0.103334 2 2 0 0 -21.023911 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.504919 0.000000 76.799868 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.269902 0.000000 93.919409 + 2 0 0 2 -28.269902 0.000000 93.919408 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values NWChem Gradients Module ----------------------- @@ -10525,20 +10526,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 c 0.000000 0.000000 -0.128328 0.000000 0.000000 0.002289 4 c 0.000000 0.000000 2.533676 0.000000 0.000000 -0.001190 5 h 0.000000 -1.749325 3.592770 0.000000 -0.000199 0.000075 - 6 h 0.000000 1.749325 3.592770 0.000000 0.000199 0.000075 + 6 h 0.000000 1.749325 3.592770 -0.000000 0.000199 0.000075 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.05 | 0.18 | + | CPU | 0.04 | 0.23 | ---------------------------------------- - | WALL | 0.05 | 0.18 | + | WALL | 0.04 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -226.75723698 -3.0D-04 0.00107 0.00048 0.01213 0.02576 15.9 +@ 2 -226.75723698 -3.0D-04 0.00107 0.00048 0.01213 0.02576 30.5 @@ -10561,14 +10562,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 Bend 3 4 5 121.19196 -0.00001 10 Bend 3 4 6 121.19196 -0.00001 11 Bend 5 4 6 117.61608 0.00003 - 12 Torsion 1 3 4 5 0.00000 -0.00000 - 13 Torsion 1 3 4 6 180.00000 -0.00000 - 14 Torsion 2 3 4 5 180.00000 -0.00000 - 15 Torsion 2 3 4 6 0.00000 -0.00000 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. in cosmo_initialize ... solvent parameters @@ -10664,7 +10665,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 15.9s + Forming initial guess at 30.6s Loading old vectors from job with title : @@ -10689,7 +10690,7 @@ old potential 26 b1 - Starting SCF solution at 15.9s + Starting SCF solution at 30.7s @@ -10703,24 +10704,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.507468340603 - -elcefc- energy = -13.339664642270 - -efcefc- energy = 0.418973828907 - -lambda- energy = 0.002875678073 - -solnrg- energy = -0.413222472760 - -allefc- energy = -0.832196301668 -0.837947657814 - -ecos - energy = 12.926442169510 + -atmefc- energy = 12.507468340074 + -elcefc- energy = -13.339664641684 + -efcefc- energy = 0.418973828880 + -lambda- energy = 0.002875678075 + -solnrg- energy = -0.413222472730 + -allefc- energy = -0.832196301610 -0.837947657759 + -ecos - energy = 12.926442168954 Alternative 2 - -atmefc- energy = 12.507468340603 - -elcefc- energy = -13.339664642270 - -solnrg- energy = -0.416098150834 - -allefc- energy = -0.832196301668 - -ecos - energy = 12.926442169510 + -atmefc- energy = 12.507468340074 + -elcefc- energy = -13.339664641684 + -solnrg- energy = -0.416098150805 + -allefc- energy = -0.832196301610 + -ecos - energy = 12.926442168954 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -10732,56 +10733,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7572359630 6.68D-03 1.64D-03 16.2 + 1 -226.7572359629 6.68D-03 1.64D-03 30.9 Alternative 1 - -atmefc- energy = 12.506732693704 - -elcefc- energy = -13.338804346970 - -efcefc- energy = 0.418913032991 + -atmefc- energy = 12.506732693739 + -elcefc- energy = -13.338804347006 + -efcefc- energy = 0.418913032992 -lambda- energy = 0.002877206358 - -solnrg- energy = -0.413158620275 - -allefc- energy = -0.832071653266 -0.837826065982 - -ecos - energy = 12.925645726695 + -solnrg- energy = -0.413158620276 + -allefc- energy = -0.832071653268 -0.837826065984 + -ecos - energy = 12.925645726731 Alternative 2 - -atmefc- energy = 12.506732693704 - -elcefc- energy = -13.338804346970 - -solnrg- energy = -0.416035826633 - -allefc- energy = -0.832071653266 - -ecos - energy = 12.925645726695 - 2 -226.7572405043 3.58D-04 2.07D-04 16.4 + -atmefc- energy = 12.506732693739 + -elcefc- energy = -13.338804347006 + -solnrg- energy = -0.416035826634 + -allefc- energy = -0.832071653268 + -ecos - energy = 12.925645726731 + 2 -226.7572405042 3.58D-04 2.07D-04 31.6 Alternative 1 - -atmefc- energy = 12.506577669617 - -elcefc- energy = -13.338620500018 - -efcefc- energy = 0.418898974661 - -lambda- energy = 0.002877559460 - -solnrg- energy = -0.413143855740 - -allefc- energy = -0.832042830401 -0.837797949322 - -ecos - energy = 12.925476644278 + -atmefc- energy = 12.506577669722 + -elcefc- energy = -13.338620500132 + -efcefc- energy = 0.418898974666 + -lambda- energy = 0.002877559461 + -solnrg- energy = -0.413143855745 + -allefc- energy = -0.832042830411 -0.837797949332 + -ecos - energy = 12.925476644388 Alternative 2 - -atmefc- energy = 12.506577669617 - -elcefc- energy = -13.338620500018 - -solnrg- energy = -0.416021415200 - -allefc- energy = -0.832042830401 - -ecos - energy = 12.925476644278 - 3 -226.7572405307 8.13D-05 4.47D-05 16.6 + -atmefc- energy = 12.506577669722 + -elcefc- energy = -13.338620500132 + -solnrg- energy = -0.416021415205 + -allefc- energy = -0.832042830411 + -ecos - energy = 12.925476644388 + 3 -226.7572405306 8.13D-05 4.47D-05 32.1 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7572405307 - (electrostatic) solvation energy = 226.7572405307 (******** kcal/mol) + sol phase energy = -226.7572405306 + (electrostatic) solvation energy = 226.7572405306 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.757240530674 - One-electron energy = -548.296491790624 - Two-electron energy = 203.842719318348 - Nuclear repulsion energy = 104.771055297324 - COSMO energy = 12.925476644278 + Total SCF energy = -226.757240530572 + One-electron energy = -548.296491799583 + Two-electron energy = 203.842719322904 + Nuclear repulsion energy = 104.771055301719 + COSMO energy = 12.925476644388 - Time for solution = 0.7s + Time for solution = 1.6s @@ -10836,7 +10837,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1 - MO Center= 4.2D-21, -2.9D-17, -5.3D-01, r^2= 1.2D+00 + MO Center= 2.0D-32, -6.3D-17, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297184 1 O s 20 0.297184 2 O s @@ -10844,7 +10845,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238957 3 C s Vector 6 Occ=2.000000D+00 E=-1.164330D+00 Symmetry=b2 - MO Center= 2.6D-18, 1.5D-17, -5.8D-01, r^2= 1.4D+00 + MO Center= -7.2D-20, 3.3D-16, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366830 1 O s 20 -0.366830 2 O s @@ -10853,7 +10854,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153493 2 O s Vector 7 Occ=2.000000D+00 E=-8.642357D-01 Symmetry=a1 - MO Center= 5.6D-19, -8.9D-19, 9.3D-01, r^2= 1.4D+00 + MO Center= 7.6D-20, 1.7D-17, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323105 4 C s 48 0.317676 4 C s @@ -10861,7 +10862,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.160783 3 C s Vector 8 Occ=2.000000D+00 E=-6.269525D-01 Symmetry=a1 - MO Center= -2.1D-19, -6.0D-17, 2.3D-01, r^2= 3.0D+00 + MO Center= -5.2D-18, -8.6D-18, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272105 3 C s 47 -0.220174 4 C pz @@ -10871,7 +10872,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152935 1 O py 22 -0.152935 2 O py Vector 9 Occ=2.000000D+00 E=-5.360471D-01 Symmetry=a1 - MO Center= -2.4D-18, -1.9D-16, 1.7D-01, r^2= 2.5D+00 + MO Center= 6.9D-20, 4.2D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330315 3 C pz 4 -0.265980 1 O py @@ -10880,7 +10881,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.152876 4 C pz Vector 10 Occ=2.000000D+00 E=-5.336742D-01 Symmetry=b2 - MO Center= -2.6D-22, -4.8D-17, 6.9D-02, r^2= 2.8D+00 + MO Center= 2.6D-20, -9.3D-18, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284757 3 C py 46 0.237024 4 C py @@ -10890,7 +10891,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.153663 4 C py Vector 11 Occ=2.000000D+00 E=-4.869567D-01 Symmetry=b1 - MO Center= -5.6D-17, -1.1D-16, -4.0D-01, r^2= 1.7D+00 + MO Center= 2.3D-18, 1.3D-17, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324165 1 O px 17 0.324165 2 O px @@ -10898,7 +10899,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.245874 2 O px 35 0.174939 3 C px Vector 12 Occ=2.000000D+00 E=-4.569489D-01 Symmetry=b2 - MO Center= -3.5D-21, 1.6D-17, 8.1D-01, r^2= 2.9D+00 + MO Center= 2.8D-19, -1.2D-16, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.313031 4 C py 58 -0.244861 5 H s @@ -10908,7 +10909,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.160988 1 O py 22 0.160988 2 O py Vector 13 Occ=2.000000D+00 E=-3.421720D-01 Symmetry=a1 - MO Center= 3.6D-18, -1.4D-16, -3.8D-01, r^2= 2.2D+00 + MO Center= 4.0D-18, -9.4D-17, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384484 1 O pz 19 0.384484 2 O pz @@ -10917,14 +10918,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.197326 3 C pz Vector 14 Occ=2.000000D+00 E=-3.353627D-01 Symmetry=a2 - MO Center= -2.5D-18, -2.3D-16, -7.0D-01, r^2= 1.9D+00 + MO Center= -7.7D-18, 3.8D-17, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428576 1 O px 17 -0.428576 2 O px 7 0.392040 1 O px 21 -0.392040 2 O px Vector 15 Occ=2.000000D+00 E=-3.216351D-01 Symmetry=b2 - MO Center= -1.7D-33, 1.9D-16, -5.9D-01, r^2= 2.1D+00 + MO Center= 1.0D-17, -2.1D-16, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316938 1 O py 18 0.316938 2 O py @@ -10933,7 +10934,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.259222 1 O pz 23 0.259222 2 O pz Vector 16 Occ=2.000000D+00 E=-2.135439D-01 Symmetry=b1 - MO Center= 1.0D-15, 1.4D-18, 9.4D-01, r^2= 2.0D+00 + MO Center= 1.3D-18, -1.2D-16, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555216 4 C px 45 0.441997 4 C px @@ -10941,7 +10942,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.188940 2 O px 21 -0.188461 2 O px Vector 17 Occ=0.000000D+00 E= 3.347668D-01 Symmetry=a1 - MO Center= 5.2D-17, 1.4D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= -1.0D-19, 5.0D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969024 4 C s 58 -1.560864 5 H s @@ -10950,7 +10951,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.167369 1 O s 20 0.167369 2 O s Vector 18 Occ=0.000000D+00 E= 3.531806D-01 Symmetry=b1 - MO Center= 9.2D-18, -8.2D-17, 9.9D-02, r^2= 2.2D+00 + MO Center= 1.1D-17, 7.0D-16, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910838 3 C px 49 -0.588319 4 C px @@ -10959,7 +10960,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233699 2 O px 45 -0.166504 4 C px Vector 19 Occ=0.000000D+00 E= 3.796120D-01 Symmetry=b2 - MO Center= -1.7D-33, -6.5D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= 6.1D-19, 4.2D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.901831 5 H s 60 -1.901831 6 H s @@ -10968,7 +10969,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.212398 2 O s Vector 20 Occ=0.000000D+00 E= 5.376845D-01 Symmetry=a1 - MO Center= -3.8D-18, 5.6D-18, 9.2D-01, r^2= 3.2D+00 + MO Center= -4.0D-18, -3.0D-16, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.471221 3 C s 51 2.308432 4 C pz @@ -10978,7 +10979,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.351078 1 O pz 23 -0.351078 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488203D-01 Symmetry=a1 - MO Center= 1.6D-17, 7.9D-16, -4.5D-02, r^2= 3.8D+00 + MO Center= 1.1D-18, 3.7D-16, -4.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.043887 3 C pz 48 -2.526887 4 C s @@ -10988,7 +10989,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243972 3 C s 34 -0.230896 3 C s Vector 22 Occ=0.000000D+00 E= 6.069974D-01 Symmetry=b2 - MO Center= -1.5D-32, 9.3D-16, 2.2D-01, r^2= 3.5D+00 + MO Center= -4.1D-18, 9.4D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.264971 3 C py 6 1.858781 1 O s @@ -10998,14 +10999,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.542245 1 O py 22 0.542245 2 O py Vector 23 Occ=0.000000D+00 E= 8.519361D-01 Symmetry=b1 - MO Center= 2.0D-17, -1.2D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= -1.9D-17, 7.1D-19, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.913250 3 C px 31 -0.759916 3 C px 45 -0.721773 4 C px 49 0.460744 4 C px Vector 24 Occ=0.000000D+00 E= 9.221083D-01 Symmetry=a1 - MO Center= -1.7D-15, 3.4D-14, 4.3D-02, r^2= 2.7D+00 + MO Center= 1.4D-16, -1.9D-14, 4.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.393951 4 C s 37 1.318703 3 C pz @@ -11015,7 +11016,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.398292 4 C pz 57 0.308311 5 H s Vector 25 Occ=0.000000D+00 E= 9.354966D-01 Symmetry=a1 - MO Center= -1.9D-15, 3.6D-15, 7.8D-01, r^2= 2.5D+00 + MO Center= 1.2D-17, 9.3D-16, 7.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.676388 3 C pz 34 0.839575 3 C s @@ -11025,7 +11026,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.292506 1 O s 20 0.292506 2 O s Vector 26 Occ=0.000000D+00 E= 9.366647D-01 Symmetry=b1 - MO Center= 2.7D-15, 6.0D-18, 8.2D-01, r^2= 2.5D+00 + MO Center= -1.9D-17, -7.1D-19, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.210994 3 C px 49 -1.174569 4 C px @@ -11038,9 +11039,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.592389704115 0.000000000000 0.000000000000 - 0.000000000000 161.421489386505 0.000000000000 - 0.000000000000 0.000000000000 147.170900317611 + 308.592389675169 0.000000000000 0.000000000000 + 0.000000000000 161.421489367849 0.000000000000 + 0.000000000000 0.000000000000 147.170900307321 Mulliken analysis of the total density -------------------------------------- @@ -11062,25 +11063,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.624082 0.000000 -0.118997 2 2 0 0 -21.026504 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -28.482631 0.000000 76.641576 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -28.289746 0.000000 94.002708 - Parallel integral file used 13 records with 0 large values + Parallel integral file used 14 records with 0 large values Line search: step= 1.00 grad=-9.3D-06 hess= 5.8D-06 energy= -226.757241 mode=downhill new step= 0.81 predicted energy= -226.757241 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 3 @@ -11094,12 +11095,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11124079 -0.71869175 - 2 o 8.0000 0.00000000 1.11124079 -0.71869175 - 3 c 6.0000 0.00000000 0.00000000 -0.06883163 + 1 o 8.0000 0.00000000 -1.11124077 -0.71869176 + 2 o 8.0000 0.00000000 1.11124077 -0.71869176 + 3 c 6.0000 0.00000000 0.00000000 -0.06883164 4 c 6.0000 0.00000000 0.00000000 1.34119549 - 5 h 1.0000 0.00000000 -0.92539525 1.90175968 - 6 h 1.0000 0.00000000 0.92539525 1.90175968 + 5 h 1.0000 0.00000000 -0.92539525 1.90175969 + 6 h 1.0000 0.00000000 0.92539525 1.90175969 Atomic Mass ----------- @@ -11109,13 +11110,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7631970929 + Effective nuclear repulsion energy (a.u.) 104.7631975602 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1159641013 + 0.0000000000 0.0000000000 -0.1159642481 Symmetry information -------------------- @@ -11148,12 +11149,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09994060 -1.35813048 1.720 - 2 0.00000000 2.09994060 -1.35813048 1.720 - 3 0.00000000 0.00000000 -0.13007292 2.000 - 4 0.00000000 0.00000000 2.53449197 2.000 - 5 0.00000000 -1.74874346 3.59380470 1.300 - 6 0.00000000 1.74874346 3.59380470 1.300 + 1 0.00000000 -2.09994057 -1.35813049 1.720 + 2 0.00000000 2.09994057 -1.35813049 1.720 + 3 0.00000000 0.00000000 -0.13007295 2.000 + 4 0.00000000 0.00000000 2.53449198 2.000 + 5 0.00000000 -1.74874345 3.59380471 1.300 + 6 0.00000000 1.74874345 3.59380471 1.300 number of segments per atom = 320 number of points per atom = 320 atom ( nspa, nppa ) @@ -11224,7 +11225,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 16.7s + Forming initial guess at 32.4s Loading old vectors from job with title : @@ -11249,7 +11250,7 @@ old potential 26 b1 - Starting SCF solution at 16.7s + Starting SCF solution at 32.5s @@ -11263,24 +11264,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.506441752176 - -elcefc- energy = -13.338484485863 - -efcefc- energy = 0.418898560601 - -lambda- energy = 0.002877193758 - -solnrg- energy = -0.413144173086 - -allefc- energy = -0.832042733687 -0.837797121202 - -ecos - energy = 12.925340312777 + -atmefc- energy = 12.506441760430 + -elcefc- energy = -13.338484494169 + -efcefc- energy = 0.418898560648 + -lambda- energy = 0.002877193779 + -solnrg- energy = -0.413144173090 + -allefc- energy = -0.832042733739 -0.837797121297 + -ecos - energy = 12.925340321078 Alternative 2 - -atmefc- energy = 12.506441752176 - -elcefc- energy = -13.338484485863 - -solnrg- energy = -0.416021366843 - -allefc- energy = -0.832042733687 - -ecos - energy = 12.925340312777 + -atmefc- energy = 12.506441760430 + -elcefc- energy = -13.338484494169 + -solnrg- energy = -0.416021366869 + -allefc- energy = -0.832042733739 + -ecos - energy = 12.925340321078 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -11292,22 +11293,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7572405842 1.28D-03 3.19D-04 17.0 + 1 -226.7572405842 1.28D-03 3.18D-04 32.7 Alternative 1 - -atmefc- energy = 12.506547111086 - -elcefc- energy = -13.338607052796 - -efcefc- energy = 0.418906961631 - -lambda- energy = 0.002876990776 - -solnrg- energy = -0.413152980079 - -allefc- energy = -0.832059941710 -0.837813923262 - -ecos - energy = 12.925454072717 + -atmefc- energy = 12.506547111477 + -elcefc- energy = -13.338607051913 + -efcefc- energy = 0.418906961031 + -lambda- energy = 0.002876990813 + -solnrg- energy = -0.413152979404 + -allefc- energy = -0.832059940436 -0.837813922062 + -ecos - energy = 12.925454072508 Alternative 2 - -atmefc- energy = 12.506547111086 - -elcefc- energy = -13.338607052796 - -solnrg- energy = -0.416029970855 - -allefc- energy = -0.832059941710 - -ecos - energy = 12.925454072717 - 2 -226.7572407451 5.11D-05 3.03D-05 17.2 + -atmefc- energy = 12.506547111477 + -elcefc- energy = -13.338607051913 + -solnrg- energy = -0.416029970218 + -allefc- energy = -0.832059940436 + -ecos - energy = 12.925454072508 + 2 -226.7572407451 5.11D-05 3.03D-05 33.4 COSMO solvation results ----------------------- @@ -11320,13 +11321,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Final RHF results ------------------ - Total SCF energy = -226.757240745144 - One-electron energy = -548.281320261420 - Two-electron energy = 203.835428350694 - Nuclear repulsion energy = 104.763197092866 - COSMO energy = 12.925454072717 + Total SCF energy = -226.757240745089 + One-electron energy = -548.281321158390 + Two-electron energy = 203.835428780630 + Nuclear repulsion energy = 104.763197560162 + COSMO energy = 12.925454072508 - Time for solution = 0.5s + Time for solution = 1.0s @@ -11381,7 +11382,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.275447D+00 Symmetry=a1 - MO Center= -2.9D-21, -1.4D-16, -5.3D-01, r^2= 1.2D+00 + MO Center= 4.7D-20, -6.7D-17, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297251 1 O s 20 0.297251 2 O s @@ -11389,7 +11390,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238911 3 C s Vector 6 Occ=2.000000D+00 E=-1.164213D+00 Symmetry=b2 - MO Center= 2.6D-18, 3.4D-16, -5.8D-01, r^2= 1.4D+00 + MO Center= -6.9D-20, -1.5D-16, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366892 1 O s 20 -0.366892 2 O s @@ -11398,7 +11399,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153496 2 O s Vector 7 Occ=2.000000D+00 E=-8.643481D-01 Symmetry=a1 - MO Center= 5.6D-19, -3.8D-17, 9.3D-01, r^2= 1.4D+00 + MO Center= 8.3D-20, -4.4D-18, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323097 4 C s 48 0.317638 4 C s @@ -11406,7 +11407,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.160875 3 C s Vector 8 Occ=2.000000D+00 E=-6.269477D-01 Symmetry=a1 - MO Center= -1.6D-19, -1.5D-16, 2.3D-01, r^2= 3.0D+00 + MO Center= -5.1D-18, 3.4D-17, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272101 3 C s 47 -0.220337 4 C pz @@ -11416,7 +11417,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152844 1 O py 22 -0.152844 2 O py Vector 9 Occ=2.000000D+00 E=-5.359880D-01 Symmetry=a1 - MO Center= -2.4D-18, -1.7D-16, 1.7D-01, r^2= 2.5D+00 + MO Center= 5.5D-20, 6.6D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330360 3 C pz 4 -0.266034 1 O py @@ -11425,7 +11426,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.152943 4 C pz Vector 10 Occ=2.000000D+00 E=-5.336609D-01 Symmetry=b2 - MO Center= -3.3D-22, 2.5D-16, 7.1D-02, r^2= 2.8D+00 + MO Center= 2.7D-20, 5.7D-17, 7.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284585 3 C py 46 0.237324 4 C py @@ -11435,7 +11436,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.153788 4 C py Vector 11 Occ=2.000000D+00 E=-4.868703D-01 Symmetry=b1 - MO Center= -5.6D-17, -6.6D-18, -4.0D-01, r^2= 1.7D+00 + MO Center= 2.3D-18, 5.5D-18, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324133 1 O px 17 0.324133 2 O px @@ -11443,7 +11444,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.245873 2 O px 35 0.174988 3 C px Vector 12 Occ=2.000000D+00 E=-4.568963D-01 Symmetry=b2 - MO Center= -3.7D-25, 5.8D-17, 8.1D-01, r^2= 2.9D+00 + MO Center= 2.8D-19, -1.2D-16, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.312811 4 C py 58 -0.244783 5 H s @@ -11453,7 +11454,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161111 1 O py 22 0.161111 2 O py Vector 13 Occ=2.000000D+00 E=-3.421913D-01 Symmetry=a1 - MO Center= 3.1D-18, 1.0D-16, -3.8D-01, r^2= 2.2D+00 + MO Center= 3.9D-18, 7.0D-17, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384542 1 O pz 19 0.384542 2 O pz @@ -11462,14 +11463,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.197256 3 C pz Vector 14 Occ=2.000000D+00 E=-3.353473D-01 Symmetry=a2 - MO Center= -2.5D-18, -5.7D-17, -7.0D-01, r^2= 1.9D+00 + MO Center= -1.9D-19, -7.2D-17, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428568 1 O px 17 -0.428568 2 O px 7 0.392041 1 O px 21 -0.392041 2 O px Vector 15 Occ=2.000000D+00 E=-3.216193D-01 Symmetry=b2 - MO Center= -1.9D-24, 3.2D-16, -5.9D-01, r^2= 2.1D+00 + MO Center= 1.3D-24, -3.3D-16, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316924 1 O py 18 0.316924 2 O py @@ -11478,7 +11479,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.259215 1 O pz 23 0.259215 2 O pz Vector 16 Occ=2.000000D+00 E=-2.136012D-01 Symmetry=b1 - MO Center= 1.0D-15, -4.6D-17, 9.4D-01, r^2= 2.0D+00 + MO Center= 1.3D-18, -2.2D-18, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555090 4 C px 45 0.441955 4 C px @@ -11486,7 +11487,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.189069 2 O px 21 -0.188565 2 O px Vector 17 Occ=0.000000D+00 E= 3.347523D-01 Symmetry=a1 - MO Center= 5.2D-17, -1.2D-16, 1.9D+00, r^2= 3.3D+00 + MO Center= -3.6D-20, 1.7D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.968626 4 C s 58 -1.560723 5 H s @@ -11495,7 +11496,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.167209 1 O s 20 0.167209 2 O s Vector 18 Occ=0.000000D+00 E= 3.531065D-01 Symmetry=b1 - MO Center= -3.1D-18, -3.1D-17, 9.9D-02, r^2= 2.2D+00 + MO Center= -2.6D-18, -4.7D-17, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910729 3 C px 49 -0.588615 4 C px @@ -11504,7 +11505,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233632 2 O px 45 -0.166554 4 C px Vector 19 Occ=0.000000D+00 E= 3.795668D-01 Symmetry=b2 - MO Center= 8.7D-25, 3.6D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= -1.4D-24, -1.8D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.901657 5 H s 60 -1.901657 6 H s @@ -11513,7 +11514,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.212211 2 O s Vector 20 Occ=0.000000D+00 E= 5.376981D-01 Symmetry=a1 - MO Center= -1.0D-18, -9.7D-18, 9.2D-01, r^2= 3.2D+00 + MO Center= 1.6D-20, -6.2D-17, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.472164 3 C s 51 2.308079 4 C pz @@ -11523,7 +11524,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350964 1 O pz 23 -0.350964 2 O pz Vector 21 Occ=0.000000D+00 E= 5.488175D-01 Symmetry=a1 - MO Center= 1.5D-17, 7.7D-16, -4.3D-02, r^2= 3.8D+00 + MO Center= -2.5D-20, -5.4D-16, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.043836 3 C pz 48 -2.529406 4 C s @@ -11533,44 +11534,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243912 3 C s 34 -0.225053 3 C s Vector 22 Occ=0.000000D+00 E= 6.069799D-01 Symmetry=b2 - MO Center= -3.0D-24, -8.1D-16, 2.2D-01, r^2= 3.5D+00 + MO Center= 2.6D-23, 9.8D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.264571 3 C py 6 1.858083 1 O s 20 -1.858083 2 O s 50 -1.335738 4 C py - 58 -0.816050 5 H s 60 0.816050 6 H s + 58 -0.816049 5 H s 60 0.816049 6 H s 9 0.711578 1 O pz 23 -0.711578 2 O pz - 8 0.542431 1 O py 22 0.542431 2 O py + 8 0.542430 1 O py 22 0.542430 2 O py Vector 23 Occ=0.000000D+00 E= 8.519145D-01 Symmetry=b1 - MO Center= 1.7D-17, -1.1D-17, 5.0D-01, r^2= 2.2D+00 + MO Center= 1.8D-19, 3.2D-18, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.912439 3 C px 31 -0.759401 3 C px 45 -0.722314 4 C px 49 0.461532 4 C px Vector 24 Occ=0.000000D+00 E= 9.219122D-01 Symmetry=a1 - MO Center= -1.8D-15, 3.4D-14, 3.2D-02, r^2= 2.7D+00 + MO Center= 1.4D-16, -1.9D-14, 3.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.392923 4 C s 37 1.327860 3 C pz 30 0.856529 3 C s 34 -0.563064 3 C s 33 -0.492596 3 C pz 6 0.441574 1 O s - 20 0.441574 2 O s 51 -0.411619 4 C pz + 20 0.441574 2 O s 51 -0.411620 4 C pz 47 0.396457 4 C pz 57 0.305760 5 H s Vector 25 Occ=0.000000D+00 E= 9.355235D-01 Symmetry=a1 - MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + MO Center= 6.3D-18, 1.2D-15, 7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.671015 3 C pz 34 0.843040 3 C s + 37 1.671016 3 C pz 34 0.843040 3 C s 51 0.790405 4 C pz 33 -0.712220 3 C pz - 44 -0.665578 4 C s 30 -0.440083 3 C s + 44 -0.665577 4 C s 30 -0.440082 3 C s 57 -0.438561 5 H s 59 -0.438561 6 H s 6 0.290720 1 O s 20 0.290720 2 O s Vector 26 Occ=0.000000D+00 E= 9.367013D-01 Symmetry=b1 - MO Center= 2.7D-15, -1.9D-18, 8.2D-01, r^2= 2.5D+00 + MO Center= -3.2D-17, 1.3D-18, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.211709 3 C px 49 -1.174357 4 C px @@ -11579,13 +11580,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.12670303 + x = 0.00000000 y = 0.00000000 z = -0.12670304 moments of inertia (a.u.) ------------------ - 308.625616479003 0.000000000000 0.000000000000 - 0.000000000000 161.394424898602 0.000000000000 - 0.000000000000 0.000000000000 147.231191580401 + 308.625614422310 0.000000000000 0.000000000000 + 0.000000000000 161.394426179943 0.000000000000 + 0.000000000000 0.000000000000 147.231188242366 Mulliken analysis of the total density -------------------------------------- @@ -11611,14 +11612,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0 0 1 0.625357 0.000000 -0.115964 2 2 0 0 -21.026086 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.486775 0.000000 76.672215 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.486775 0.000000 76.672214 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.286986 0.000000 93.986570 + 2 0 0 2 -28.286987 0.000000 93.986571 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values NWChem Gradients Module ----------------------- @@ -11646,15 +11647,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.04 | 0.17 | + | CPU | 0.04 | 0.23 | ---------------------------------------- - | WALL | 0.04 | 0.17 | + | WALL | 0.04 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -226.75724075 -3.8D-06 0.00024 0.00011 0.00088 0.00184 17.5 +@ 3 -226.75724075 -3.8D-06 0.00024 0.00011 0.00088 0.00184 34.0 ok ok ok @@ -11682,9 +11683,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 Torsion 2 3 4 5 180.00000 0.00000 15 Torsion 2 3 4 6 0.00000 0.00000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. in cosmo_initialize ... solvent parameters @@ -11780,7 +11781,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 17.5s + Forming initial guess at 34.0s Loading old vectors from job with title : @@ -11805,7 +11806,7 @@ old potential 26 b1 - Starting SCF solution at 17.5s + Starting SCF solution at 34.1s @@ -11819,24 +11820,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.505848898050 - -elcefc- energy = -13.337831614435 - -efcefc- energy = 0.418868632325 - -lambda- energy = 0.002877274132 - -solnrg- energy = -0.413114084060 - -allefc- energy = -0.831982716385 -0.837737264650 - -ecos - energy = 12.924717530375 + -atmefc- energy = 12.505848889660 + -elcefc- energy = -13.337831604720 + -efcefc- energy = 0.418868631676 + -lambda- energy = 0.002877274147 + -solnrg- energy = -0.413114083383 + -allefc- energy = -0.831982715059 -0.837737263353 + -ecos - energy = 12.924717521337 Alternative 2 - -atmefc- energy = 12.505848898050 - -elcefc- energy = -13.337831614435 - -solnrg- energy = -0.415991358193 - -allefc- energy = -0.831982716385 - -ecos - energy = 12.924717530375 + -atmefc- energy = 12.505848889660 + -elcefc- energy = -13.337831604720 + -solnrg- energy = -0.415991357530 + -allefc- energy = -0.831982715059 + -ecos - energy = 12.924717521337 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -11848,41 +11849,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7572404490 2.77D-03 8.26D-04 17.8 + 1 -226.7572404490 2.77D-03 8.26D-04 34.3 Alternative 1 - -atmefc- energy = 12.505745367082 - -elcefc- energy = -13.337708355912 - -efcefc- energy = 0.418859176774 - -lambda- energy = 0.002877682359 - -solnrg- energy = -0.413103812056 - -allefc- energy = -0.831962988830 -0.837718353549 - -ecos - energy = 12.924604543856 + -atmefc- energy = 12.505745365337 + -elcefc- energy = -13.337708353925 + -efcefc- energy = 0.418859176655 + -lambda- energy = 0.002877682360 + -solnrg- energy = -0.413103811934 + -allefc- energy = -0.831962988589 -0.837718353309 + -ecos - energy = 12.924604541991 Alternative 2 - -atmefc- energy = 12.505745367082 - -elcefc- energy = -13.337708355912 - -solnrg- energy = -0.415981494415 - -allefc- energy = -0.831962988830 - -ecos - energy = 12.924604543856 - 2 -226.7572411188 4.80D-05 2.93D-05 18.1 + -atmefc- energy = 12.505745365337 + -elcefc- energy = -13.337708353925 + -solnrg- energy = -0.415981494294 + -allefc- energy = -0.831962988589 + -ecos - energy = 12.924604541991 + 2 -226.7572411187 4.80D-05 2.93D-05 35.0 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7572411188 - (electrostatic) solvation energy = 226.7572411188 (******** kcal/mol) + sol phase energy = -226.7572411187 + (electrostatic) solvation energy = 226.7572411187 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.757241118798 - One-electron energy = -548.256281078740 - Two-electron energy = 203.822463754180 - Nuclear repulsion energy = 104.751971661905 - COSMO energy = 12.924604543856 + Total SCF energy = -226.757241118729 + One-electron energy = -548.256281004444 + Two-electron energy = 203.822463715199 + Nuclear repulsion energy = 104.751971628525 + COSMO energy = 12.924604541991 - Time for solution = 0.6s + Time for solution = 1.0s @@ -11937,7 +11938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.275426D+00 Symmetry=a1 - MO Center= -6.1D-21, -1.8D-16, -5.3D-01, r^2= 1.2D+00 + MO Center= 7.4D-20, -4.5D-17, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297297 1 O s 20 0.297297 2 O s @@ -11945,7 +11946,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.238918 3 C s Vector 6 Occ=2.000000D+00 E=-1.164393D+00 Symmetry=b2 - MO Center= 2.6D-18, 1.2D-16, -5.8D-01, r^2= 1.4D+00 + MO Center= -6.9D-20, 1.8D-16, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366865 1 O s 20 -0.366865 2 O s @@ -11954,7 +11955,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 0.153487 2 O s Vector 7 Occ=2.000000D+00 E=-8.641637D-01 Symmetry=a1 - MO Center= -1.6D-33, 1.5D-18, 9.3D-01, r^2= 1.4D+00 + MO Center= -2.1D-20, -1.8D-18, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323101 4 C s 48 0.317638 4 C s @@ -11962,7 +11963,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.160754 3 C s Vector 8 Occ=2.000000D+00 E=-6.269799D-01 Symmetry=a1 - MO Center= -4.5D-20, -7.7D-17, 2.3D-01, r^2= 3.0D+00 + MO Center= -1.6D-19, -3.4D-17, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272160 3 C s 47 -0.220093 4 C pz @@ -11972,7 +11973,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.152994 1 O py 22 -0.152994 2 O py Vector 9 Occ=2.000000D+00 E=-5.359411D-01 Symmetry=a1 - MO Center= -2.6D-18, -2.3D-16, 1.7D-01, r^2= 2.5D+00 + MO Center= -1.4D-34, 3.6D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330351 3 C pz 4 -0.265811 1 O py @@ -11981,7 +11982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 51 -0.152810 4 C pz Vector 10 Occ=2.000000D+00 E=-5.336879D-01 Symmetry=b2 - MO Center= -2.8D-22, 7.8D-17, 6.9D-02, r^2= 2.8D+00 + MO Center= 2.7D-20, -4.9D-17, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284762 3 C py 46 0.236982 4 C py @@ -11991,7 +11992,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 50 0.153616 4 C py Vector 11 Occ=2.000000D+00 E=-4.868756D-01 Symmetry=b1 - MO Center= -5.6D-17, -1.6D-19, -4.0D-01, r^2= 1.7D+00 + MO Center= 2.2D-18, -3.4D-18, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324191 1 O px 17 0.324191 2 O px @@ -11999,7 +12000,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.245917 2 O px 35 0.174993 3 C px Vector 12 Occ=2.000000D+00 E=-4.569732D-01 Symmetry=b2 - MO Center= 5.3D-23, -4.7D-17, 8.1D-01, r^2= 2.9D+00 + MO Center= 2.8D-19, -3.7D-17, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.313028 4 C py 58 -0.244878 5 H s @@ -12009,7 +12010,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.161161 1 O py 22 0.161161 2 O py Vector 13 Occ=2.000000D+00 E=-3.420708D-01 Symmetry=a1 - MO Center= 3.8D-18, 2.8D-17, -3.8D-01, r^2= 2.2D+00 + MO Center= -4.5D-23, 1.2D-17, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384563 1 O pz 19 0.384563 2 O pz @@ -12018,14 +12019,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.197376 3 C pz Vector 14 Occ=2.000000D+00 E=-3.354619D-01 Symmetry=a2 - MO Center= -2.5D-18, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + MO Center= -1.9D-19, 1.1D-16, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428558 1 O px 17 -0.428558 2 O px 7 0.392003 1 O px 21 -0.392003 2 O px Vector 15 Occ=2.000000D+00 E=-3.218115D-01 Symmetry=b2 - MO Center= 8.1D-24, 2.8D-16, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.8D-23, -2.6D-16, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316498 1 O py 5 -0.315076 1 O pz @@ -12034,7 +12035,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.259522 1 O pz 23 0.259522 2 O pz Vector 16 Occ=2.000000D+00 E=-2.135033D-01 Symmetry=b1 - MO Center= 1.0D-15, -1.4D-16, 9.4D-01, r^2= 2.0D+00 + MO Center= 1.2D-18, 7.0D-17, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555224 4 C px 45 0.441966 4 C px @@ -12042,7 +12043,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.188992 2 O px 21 -0.188493 2 O px Vector 17 Occ=0.000000D+00 E= 3.347999D-01 Symmetry=a1 - MO Center= 5.1D-17, -6.3D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= 1.1D-19, -8.9D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969560 4 C s 58 -1.560887 5 H s @@ -12051,7 +12052,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.167276 1 O s 20 0.167276 2 O s Vector 18 Occ=0.000000D+00 E= 3.530023D-01 Symmetry=b1 - MO Center= -3.1D-18, -1.9D-17, 9.9D-02, r^2= 2.2D+00 + MO Center= -2.6D-18, -1.5D-17, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910440 3 C px 49 -0.588118 4 C px @@ -12060,7 +12061,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.233698 2 O px 45 -0.166522 4 C px Vector 19 Occ=0.000000D+00 E= 3.796498D-01 Symmetry=b2 - MO Center= 4.9D-25, -1.9D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= -1.8D-24, -9.9D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.902220 5 H s 60 -1.902220 6 H s @@ -12069,7 +12070,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.212719 2 O s Vector 20 Occ=0.000000D+00 E= 5.376087D-01 Symmetry=a1 - MO Center= -1.1D-18, 2.6D-16, 9.2D-01, r^2= 3.2D+00 + MO Center= 1.6D-20, 9.2D-17, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.469149 3 C s 51 2.305309 4 C pz @@ -12079,7 +12080,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.350363 1 O pz 23 -0.350363 2 O pz Vector 21 Occ=0.000000D+00 E= 5.487361D-01 Symmetry=a1 - MO Center= 1.4D-17, -2.6D-16, -4.4D-02, r^2= 3.8D+00 + MO Center= -2.4D-20, 2.5D-16, -4.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.038971 3 C pz 48 -2.525689 4 C s @@ -12089,7 +12090,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.243414 3 C s 34 -0.222574 3 C s Vector 22 Occ=0.000000D+00 E= 6.071166D-01 Symmetry=b2 - MO Center= 2.0D-24, -3.5D-16, 2.2D-01, r^2= 3.5D+00 + MO Center= 3.4D-23, 1.6D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.267018 3 C py 6 1.859946 1 O s @@ -12099,14 +12100,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.543606 1 O py 22 0.543606 2 O py Vector 23 Occ=0.000000D+00 E= 8.519811D-01 Symmetry=b1 - MO Center= -4.0D-20, -3.6D-18, 5.0D-01, r^2= 2.2D+00 + MO Center= 2.4D-18, 3.1D-19, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.913254 3 C px 31 -0.760080 3 C px 45 -0.721670 4 C px 49 0.460693 4 C px Vector 24 Occ=0.000000D+00 E= 9.217474D-01 Symmetry=a1 - MO Center= -1.7D-15, 3.4D-14, 2.9D-02, r^2= 2.7D+00 + MO Center= 1.4D-16, -1.9D-14, 2.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.390735 4 C s 37 1.327067 3 C pz @@ -12116,7 +12117,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.395375 4 C pz 57 0.305095 5 H s Vector 25 Occ=0.000000D+00 E= 9.354566D-01 Symmetry=a1 - MO Center= -1.9D-15, 3.3D-15, 7.9D-01, r^2= 2.5D+00 + MO Center= 6.2D-18, 1.2D-15, 7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.664696 3 C pz 34 0.842889 3 C s @@ -12126,7 +12127,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.288120 1 O s 20 0.288120 2 O s Vector 26 Occ=0.000000D+00 E= 9.366595D-01 Symmetry=b1 - MO Center= 2.7D-15, 4.7D-18, 8.2D-01, r^2= 2.5D+00 + MO Center= -3.2D-17, -1.0D-17, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.210678 3 C px 49 -1.174454 4 C px @@ -12139,9 +12140,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.700486978276 0.000000000000 0.000000000000 - 0.000000000000 161.330758736844 0.000000000000 - 0.000000000000 0.000000000000 147.369728241432 + 308.700487166157 0.000000000000 0.000000000000 + 0.000000000000 161.330758853933 0.000000000000 + 0.000000000000 0.000000000000 147.369728312224 Mulliken analysis of the total density -------------------------------------- @@ -12163,7 +12164,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.621978 0.000000 -0.110889 2 2 0 0 -21.027326 0.000000 0.000000 @@ -12174,14 +12175,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -28.286393 0.000000 93.951830 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 14 records with 0 large values Line search: step= 1.00 grad=-1.2D-06 hess= 8.7D-07 energy= -226.757241 mode=downhill new step= 0.72 predicted energy= -226.757241 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- Step 4 @@ -12195,8 +12196,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 - 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 1 o 8.0000 0.00000000 -1.11163335 -0.71841795 + 2 o 8.0000 0.00000000 1.11163335 -0.71841795 3 c 6.0000 0.00000000 0.00000000 -0.06919285 4 c 6.0000 0.00000000 0.00000000 1.34117451 5 h 1.0000 0.00000000 -0.92535734 1.90167697 @@ -12210,13 +12211,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7551585191 + Effective nuclear repulsion energy (a.u.) 104.7551587581 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1123312908 + 0.0000000000 0.0000000000 -0.1123313971 Symmetry information -------------------- @@ -12249,12 +12250,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10068246 -1.35761305 1.720 - 2 0.00000000 2.10068246 -1.35761305 1.720 + 1 0.00000000 -2.10068244 -1.35761306 1.720 + 2 0.00000000 2.10068244 -1.35761306 1.720 3 0.00000000 0.00000000 -0.13075553 2.000 - 4 0.00000000 0.00000000 2.53445232 2.000 - 5 0.00000000 -1.74867181 3.59364839 1.300 - 6 0.00000000 1.74867181 3.59364839 1.300 + 4 0.00000000 0.00000000 2.53445233 2.000 + 5 0.00000000 -1.74867181 3.59364840 1.300 + 6 0.00000000 1.74867181 3.59364840 1.300 number of segments per atom = 320 number of points per atom = 320 atom ( nspa, nppa ) @@ -12325,7 +12326,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 18.1s + Forming initial guess at 35.3s Loading old vectors from job with title : @@ -12350,7 +12351,7 @@ old potential 26 b1 - Starting SCF solution at 18.1s + Starting SCF solution at 35.4s @@ -12364,70 +12365,70 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.505943759083 - -elcefc- energy = -13.337928669558 - -efcefc- energy = 0.418870058771 - -lambda- energy = 0.002877603533 - -solnrg- energy = -0.413114851705 - -allefc- energy = -0.831984910476 -0.837740117542 - -ecos - energy = 12.924813817854 + -atmefc- energy = 12.505943767937 + -elcefc- energy = -13.337928679083 + -efcefc- energy = 0.418870059110 + -lambda- energy = 0.002877603537 + -solnrg- energy = -0.413114852036 + -allefc- energy = -0.831984911146 -0.837740118221 + -ecos - energy = 12.924813827047 Alternative 2 - -atmefc- energy = 12.505943759083 - -elcefc- energy = -13.337928669558 - -solnrg- energy = -0.415992455238 - -allefc- energy = -0.831984910476 - -ecos - energy = 12.924813817854 + -atmefc- energy = 12.505943767937 + -elcefc- energy = -13.337928679083 + -solnrg- energy = -0.415992455573 + -allefc- energy = -0.831984911146 + -ecos - energy = 12.924813827047 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% -File balance: exchanges= 2 moved= 0 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7572411420 7.82D-04 2.33D-04 18.4 + 1 -226.7572411419 7.82D-04 2.33D-04 35.6 Alternative 1 - -atmefc- energy = 12.505958787866 - -elcefc- energy = -13.337946541338 - -efcefc- energy = 0.418871402527 + -atmefc- energy = 12.505958797203 + -elcefc- energy = -13.337946551483 + -efcefc- energy = 0.418871402931 -lambda- energy = 0.002877525791 - -solnrg- energy = -0.413116350945 - -allefc- energy = -0.831987753472 -0.837742805054 - -ecos - energy = 12.924830190393 + -solnrg- energy = -0.413116351349 + -allefc- energy = -0.831987754280 -0.837742805863 + -ecos - energy = 12.924830200135 Alternative 2 - -atmefc- energy = 12.505958787866 - -elcefc- energy = -13.337946541338 - -solnrg- energy = -0.415993876736 - -allefc- energy = -0.831987753472 - -ecos - energy = 12.924830190393 - 2 -226.7572411949 8.11D-06 4.44D-06 18.6 + -atmefc- energy = 12.505958797203 + -elcefc- energy = -13.337946551483 + -solnrg- energy = -0.415993877140 + -allefc- energy = -0.831987754280 + -ecos - energy = 12.924830200135 + 2 -226.7572411947 8.11D-06 4.44D-06 36.2 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7572411949 - (electrostatic) solvation energy = 226.7572411949 (******** kcal/mol) + sol phase energy = -226.7572411947 + (electrostatic) solvation energy = 226.7572411947 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.757241194864 - One-electron energy = -548.263323090158 - Two-electron energy = 203.826093185850 - Nuclear repulsion energy = 104.755158519052 - COSMO energy = 12.924830190393 + Total SCF energy = -226.757241194700 + One-electron energy = -548.263323588362 + Two-electron energy = 203.826093435437 + Nuclear repulsion energy = 104.755158758090 + COSMO energy = 12.924830200135 - Time for solution = 0.6s + Time for solution = 0.9s @@ -12482,7 +12483,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 ------------------------------------- Vector 5 Occ=2.000000D+00 E=-1.275434D+00 Symmetry=a1 - MO Center= 1.0D-21, 1.2D-17, -5.3D-01, r^2= 1.2D+00 + MO Center= 6.7D-20, -1.5D-20, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.297285 1 O s 20 0.297285 2 O s @@ -12490,7 +12491,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 30 0.238916 3 C s Vector 6 Occ=2.000000D+00 E=-1.164344D+00 Symmetry=b2 - MO Center= 9.0D-26, 8.3D-17, -5.8D-01, r^2= 1.4D+00 + MO Center= -6.9D-20, 9.8D-17, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.366872 1 O s 20 -0.366872 2 O s @@ -12499,7 +12500,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 15 0.153489 2 O s Vector 7 Occ=2.000000D+00 E=-8.642157D-01 Symmetry=a1 - MO Center= -3.1D-21, 2.3D-17, 9.3D-01, r^2= 1.4D+00 + MO Center= -1.5D-20, 1.2D-17, 9.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.323099 4 C s 48 0.317637 4 C s @@ -12507,7 +12508,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 30 0.160790 3 C s Vector 8 Occ=2.000000D+00 E=-6.269715D-01 Symmetry=a1 - MO Center= 1.7D-32, 3.6D-17, 2.3D-01, r^2= 3.0D+00 + MO Center= -1.2D-19, -1.1D-16, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.272143 3 C s 47 -0.220157 4 C pz @@ -12517,7 +12518,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 8 0.152953 1 O py 22 -0.152953 2 O py Vector 9 Occ=2.000000D+00 E=-5.359555D-01 Symmetry=a1 - MO Center= 4.7D-20, -6.1D-17, 1.7D-01, r^2= 2.5D+00 + MO Center= -1.7D-20, 5.8D-17, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.330352 3 C pz 4 -0.265872 1 O py @@ -12526,7 +12527,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 51 -0.152852 4 C pz Vector 10 Occ=2.000000D+00 E=-5.336810D-01 Symmetry=b2 - MO Center= -2.9D-33, 3.1D-17, 6.9D-02, r^2= 2.8D+00 + MO Center= 2.7D-20, -3.9D-17, 6.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.284718 3 C py 46 0.237071 4 C py @@ -12536,7 +12537,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 50 0.153660 4 C py Vector 11 Occ=2.000000D+00 E=-4.868754D-01 Symmetry=b1 - MO Center= -5.5D-17, -2.0D-17, -4.0D-01, r^2= 1.7D+00 + MO Center= 2.2D-18, -9.0D-17, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.324175 1 O px 17 0.324175 2 O px @@ -12544,7 +12545,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 21 0.245904 2 O px 35 0.174993 3 C px Vector 12 Occ=2.000000D+00 E=-4.569510D-01 Symmetry=b2 - MO Center= 5.8D-23, 9.6D-17, 8.1D-01, r^2= 2.9D+00 + MO Center= 6.6D-24, 1.5D-16, 8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.312970 4 C py 58 -0.244859 5 H s @@ -12554,7 +12555,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 8 0.161144 1 O py 22 0.161144 2 O py Vector 13 Occ=2.000000D+00 E=-3.421066D-01 Symmetry=a1 - MO Center= 3.6D-18, 1.3D-16, -3.8D-01, r^2= 2.2D+00 + MO Center= 1.3D-20, 1.1D-16, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.384556 1 O pz 19 0.384556 2 O pz @@ -12563,14 +12564,14 @@ File balance: exchanges= 2 moved= 0 time= 0.0 33 -0.197343 3 C pz Vector 14 Occ=2.000000D+00 E=-3.354305D-01 Symmetry=a2 - MO Center= 2.3D-20, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + MO Center= 7.9D-20, -9.5D-17, -7.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428561 1 O px 17 -0.428561 2 O px 7 0.392014 1 O px 21 -0.392014 2 O px Vector 15 Occ=2.000000D+00 E=-3.217592D-01 Symmetry=b2 - MO Center= 1.9D-23, 5.6D-17, -5.9D-01, r^2= 2.1D+00 + MO Center= -7.3D-23, 1.5D-16, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.316619 1 O py 18 0.316619 2 O py @@ -12579,7 +12580,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 9 -0.259435 1 O pz 23 0.259435 2 O pz Vector 16 Occ=2.000000D+00 E=-2.135311D-01 Symmetry=b1 - MO Center= 1.0D-15, -1.2D-16, 9.4D-01, r^2= 2.0D+00 + MO Center= 1.2D-18, 6.8D-17, 9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.555195 4 C px 45 0.441965 4 C px @@ -12587,7 +12588,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 17 -0.189010 2 O px 21 -0.188508 2 O px Vector 17 Occ=0.000000D+00 E= 3.347869D-01 Symmetry=a1 - MO Center= 5.2D-17, -7.3D-17, 1.9D+00, r^2= 3.3D+00 + MO Center= -7.8D-20, -9.9D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.969296 4 C s 58 -1.560841 5 H s @@ -12596,7 +12597,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 6 0.167258 1 O s 20 0.167258 2 O s Vector 18 Occ=0.000000D+00 E= 3.530316D-01 Symmetry=b1 - MO Center= -2.9D-18, -1.1D-16, 9.9D-02, r^2= 2.2D+00 + MO Center= -2.6D-18, 8.5D-17, 9.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.910522 3 C px 49 -0.588251 4 C px @@ -12605,7 +12606,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 17 -0.233683 2 O px 45 -0.166526 4 C px Vector 19 Occ=0.000000D+00 E= 3.796267D-01 Symmetry=b2 - MO Center= 5.0D-25, 6.9D-16, 2.0D+00, r^2= 3.3D+00 + MO Center= -1.9D-24, 7.1D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.902059 5 H s 60 -1.902059 6 H s @@ -12614,7 +12615,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 20 0.212573 2 O s Vector 20 Occ=0.000000D+00 E= 5.376341D-01 Symmetry=a1 - MO Center= -1.1D-18, -6.5D-17, 9.2D-01, r^2= 3.2D+00 + MO Center= -2.9D-19, -4.6D-17, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 4.470017 3 C s 51 2.305997 4 C pz @@ -12624,7 +12625,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 9 -0.350529 1 O pz 23 -0.350529 2 O pz Vector 21 Occ=0.000000D+00 E= 5.487589D-01 Symmetry=a1 - MO Center= 1.2D-17, 4.0D-16, -4.3D-02, r^2= 3.8D+00 + MO Center= -2.4D-20, 2.7D-16, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.040397 3 C pz 48 -2.526852 4 C s @@ -12634,7 +12635,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 30 0.243555 3 C s 34 -0.223037 3 C s Vector 22 Occ=0.000000D+00 E= 6.070772D-01 Symmetry=b2 - MO Center= 2.6D-24, 3.5D-16, 2.2D-01, r^2= 3.5D+00 + MO Center= 3.5D-23, -3.9D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 3.266324 3 C py 6 1.859417 1 O s @@ -12644,14 +12645,14 @@ File balance: exchanges= 2 moved= 0 time= 0.0 8 0.543273 1 O py 22 0.543273 2 O py Vector 23 Occ=0.000000D+00 E= 8.519622D-01 Symmetry=b1 - MO Center= -7.4D-20, 5.2D-18, 5.0D-01, r^2= 2.2D+00 + MO Center= 1.2D-21, 6.2D-18, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.913034 3 C px 31 -0.759895 3 C px 45 -0.721845 4 C px 49 0.460919 4 C px Vector 24 Occ=0.000000D+00 E= 9.217935D-01 Symmetry=a1 - MO Center= -1.7D-15, 3.4D-14, 3.0D-02, r^2= 2.7D+00 + MO Center= 1.4D-16, -1.9D-14, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -1.391331 4 C s 37 1.327365 3 C pz @@ -12661,17 +12662,17 @@ File balance: exchanges= 2 moved= 0 time= 0.0 47 0.395672 4 C pz 57 0.305261 5 H s Vector 25 Occ=0.000000D+00 E= 9.354759D-01 Symmetry=a1 - MO Center= -1.9D-15, 3.4D-15, 7.9D-01, r^2= 2.5D+00 + MO Center= 6.2D-18, 1.1D-15, 7.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.666432 3 C pz 34 0.842977 3 C s 51 0.791497 4 C pz 33 -0.713010 3 C pz - 44 -0.664120 4 C s 30 -0.439594 3 C s + 44 -0.664120 4 C s 30 -0.439593 3 C s 57 -0.438927 5 H s 59 -0.438927 6 H s 6 0.288834 1 O s 20 0.288834 2 O s Vector 26 Occ=0.000000D+00 E= 9.366715D-01 Symmetry=b1 - MO Center= 2.7D-15, -1.4D-17, 8.2D-01, r^2= 2.5D+00 + MO Center= -3.2D-17, -2.4D-18, 8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.210962 3 C px 49 -1.174431 4 C px @@ -12684,9 +12685,9 @@ File balance: exchanges= 2 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 308.679226458577 0.000000000000 0.000000000000 - 0.000000000000 161.348850432887 0.000000000000 - 0.000000000000 0.000000000000 147.330376025690 + 308.679225140128 0.000000000000 0.000000000000 + 0.000000000000 161.348851619787 0.000000000000 + 0.000000000000 0.000000000000 147.330373520341 Mulliken analysis of the total density -------------------------------------- @@ -12708,18 +12709,18 @@ File balance: exchanges= 2 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.622834 0.000000 -0.112331 2 2 0 0 -21.027001 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.490790 0.000000 76.721575 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.286863 0.000000 93.961702 + 2 0 2 0 -28.490790 0.000000 76.721574 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.286863 0.000000 93.961703 - Parallel integral file used 12 records with 0 large values + Parallel integral file used 13 records with 0 large values NWChem Gradients Module ----------------------- @@ -12747,15 +12748,15 @@ File balance: exchanges= 2 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.05 | 0.17 | + | CPU | 0.05 | 0.28 | ---------------------------------------- - | WALL | 0.05 | 0.17 | + | WALL | 0.05 | 0.28 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 36.9 ok ok ok ok @@ -12791,7 +12792,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 18.9 +@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 36.9 ok ok ok ok @@ -12828,8 +12829,8 @@ File balance: exchanges= 2 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11163336 -0.71841794 - 2 o 8.0000 0.00000000 1.11163336 -0.71841794 + 1 o 8.0000 0.00000000 -1.11163335 -0.71841795 + 2 o 8.0000 0.00000000 1.11163335 -0.71841795 3 c 6.0000 0.00000000 0.00000000 -0.06919285 4 c 6.0000 0.00000000 0.00000000 1.34117451 5 h 1.0000 0.00000000 -0.92535734 1.90167697 @@ -12843,13 +12844,13 @@ File balance: exchanges= 2 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.7551585191 + Effective nuclear repulsion energy (a.u.) 104.7551587581 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1123312908 + 0.0000000000 0.0000000000 -0.1123313971 Symmetry information -------------------- @@ -12926,7 +12927,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 - Task times cpu: 9.2s wall: 9.2s + Task times cpu: 20.9s wall: 20.9s NWChem Input Module @@ -12944,8 +12945,8 @@ File balance: exchanges= 2 moved= 0 time= 0.0 ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. Geometry "geometry" -> " " @@ -12976,7 +12977,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -13074,7 +13075,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 GEPOL cavity - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -13143,7 +13144,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.0000000000 -0.0000000000 Symmetry information -------------------- @@ -13167,10 +13168,11 @@ File balance: exchanges= 2 moved= 0 time= 0.0 --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale solvent excluded surface -------------------------- @@ -13182,14 +13184,12 @@ File balance: exchanges= 2 moved= 0 time= 0.0 4 0.00000000 0.00000000 2.54325619 2.000 5 0.00000000 -1.75284788 3.56108601 1.300 6 0.00000000 1.75284788 3.56108601 1.300 - number of -cosmo- surface points = 2328 + number of -cosmo- surface points = 2327 molecular surface = 89.389 angstrom**2 molecular volume = 69.239 angstrom**3 G(cav/disp) = 1.307 kcal/mol -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -13240,7 +13240,7 @@ File balance: exchanges= 2 moved= 0 time= 0.0 b2 18 - Forming initial guess at 18.9s + Forming initial guess at 36.9s Loading old vectors from job with title : @@ -13265,7 +13265,7 @@ old potential 26 b1 - Starting SCF solution at 18.9s + Starting SCF solution at 37.0s @@ -13279,24 +13279,24 @@ old potential COSMO solvation phase Alternative 1 - -atmefc- energy = 12.507272888754 - -elcefc- energy = -13.347205541241 - -efcefc- energy = 0.421469078656 - -lambda- energy = 0.002805326603 - -solnrg- energy = -0.418463573831 - -allefc- energy = -0.839932652487 -0.842938157312 - -ecos - energy = 12.928741967410 + -atmefc- energy = 12.432304344144 + -elcefc- energy = -13.264480473255 + -efcefc- energy = 0.419459528488 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.412716600622 + -allefc- energy = -0.832176129110 -0.838919056976 + -ecos - energy = 12.851763872632 Alternative 2 - -atmefc- energy = 12.507272888754 - -elcefc- energy = -13.347205541241 - -solnrg- energy = -0.419966326244 - -allefc- energy = -0.839932652487 - -ecos - energy = 12.927239214997 + -atmefc- energy = 12.432304344144 + -elcefc- energy = -13.264480473255 + -solnrg- energy = -0.416088064555 + -allefc- energy = -0.832176129110 + -ecos - energy = 12.848392408700 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 @@ -13308,101 +13308,101 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7282362013 3.90D-01 9.12D-02 19.7 + 1 -226.7269630884 3.90D-01 9.11D-02 37.6 Alternative 1 - -atmefc- energy = 12.552843642318 - -elcefc- energy = -13.401725747001 - -efcefc- energy = 0.425998351382 - -lambda- energy = 0.002675164666 - -solnrg- energy = -0.422883753302 - -allefc- energy = -0.848882104684 -0.851996702764 - -ecos - energy = 12.978841993700 + -atmefc- energy = 12.477042082454 + -elcefc- energy = -13.318404026391 + -efcefc- energy = 0.423929589484 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.417432354453 + -allefc- energy = -0.841361943937 -0.847859178968 + -ecos - energy = 12.900971671938 Alternative 2 - -atmefc- energy = 12.552843642318 - -elcefc- energy = -13.401725747001 - -solnrg- energy = -0.424441052342 - -allefc- energy = -0.848882104684 - -ecos - energy = 12.977284694659 - 2 -226.7431443932 3.75D-02 2.16D-02 20.3 + -atmefc- energy = 12.477042082454 + -elcefc- energy = -13.318404026391 + -solnrg- energy = -0.420680971969 + -allefc- energy = -0.841361943937 + -ecos - energy = 12.897723054423 + 2 -226.7416494666 3.74D-02 2.14D-02 38.6 Alternative 1 - -atmefc- energy = 12.563371046656 - -elcefc- energy = -13.414584320989 - -efcefc- energy = 0.427177270358 - -lambda- energy = 0.002643800631 - -solnrg- energy = -0.424036003974 - -allefc- energy = -0.851213274332 -0.854354540716 - -ecos - energy = 12.990548317015 + -atmefc- energy = 12.487235342789 + -elcefc- energy = -13.330955585426 + -efcefc- energy = 0.425079127621 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.418641115015 + -allefc- energy = -0.843720242637 -0.850158255242 + -ecos - energy = 12.912314470410 Alternative 2 - -atmefc- energy = 12.563371046656 - -elcefc- energy = -13.414584320989 - -solnrg- energy = -0.425606637166 - -allefc- energy = -0.851213274332 - -ecos - energy = 12.988977683823 - 3 -226.7434847222 4.66D-03 2.81D-03 20.9 + -atmefc- energy = 12.487235342789 + -elcefc- energy = -13.330955585426 + -solnrg- energy = -0.421860121318 + -allefc- energy = -0.843720242637 + -ecos - energy = 12.909095464107 + 3 -226.7419377668 4.53D-03 2.74D-03 39.7 Alternative 1 - -atmefc- energy = 12.565444810443 - -elcefc- energy = -13.417186120048 - -efcefc- energy = 0.427444138777 - -lambda- energy = 0.002638850854 - -solnrg- energy = -0.424297170828 - -allefc- energy = -0.851741309605 -0.854888277554 - -ecos - energy = 12.992888949220 + -atmefc- energy = 12.489220531687 + -elcefc- energy = -13.333464672883 + -efcefc- energy = 0.425336616610 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.418907524586 + -allefc- energy = -0.844244141196 -0.850673233219 + -ecos - energy = 12.914557148297 Alternative 2 - -atmefc- energy = 12.565444810443 - -elcefc- energy = -13.417186120048 - -solnrg- energy = -0.425870654802 - -allefc- energy = -0.851741309605 - -ecos - energy = 12.991315465245 - 4 -226.7434922507 1.10D-03 6.28D-04 21.5 + -atmefc- energy = 12.489220531687 + -elcefc- energy = -13.333464672883 + -solnrg- energy = -0.422122070598 + -allefc- energy = -0.844244141196 + -ecos - energy = 12.911342602285 + 4 -226.7419366331 1.06D-03 6.05D-04 40.8 Alternative 1 - -atmefc- energy = 12.565923351612 - -elcefc- energy = -13.417787773121 - -efcefc- energy = 0.427506354206 - -lambda- energy = 0.002637661577 - -solnrg- energy = -0.424358067303 - -allefc- energy = -0.851864421509 -0.855012708412 - -ecos - energy = 12.993429705818 + -atmefc- energy = 12.489674263564 + -elcefc- energy = -13.334039404429 + -efcefc- energy = 0.425396049090 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.418969091774 + -allefc- energy = -0.844365140864 -0.850792098180 + -ecos - energy = 12.915070312654 Alternative 2 - -atmefc- energy = 12.565923351612 - -elcefc- energy = -13.417787773121 - -solnrg- energy = -0.425932210755 - -allefc- energy = -0.851864421509 - -ecos - energy = 12.991855562366 - 5 -226.7434931580 2.58D-04 1.45D-04 22.1 + -atmefc- energy = 12.489674263564 + -elcefc- energy = -13.334039404429 + -solnrg- energy = -0.422182570432 + -allefc- energy = -0.844365140864 + -ecos - energy = 12.911856833996 + 5 -226.7419355449 2.46D-04 1.38D-04 41.9 Alternative 1 - -atmefc- energy = 12.566034654521 - -elcefc- energy = -13.417927704940 - -efcefc- energy = 0.427520821773 - -lambda- energy = 0.002637383100 - -solnrg- energy = -0.424372228646 - -allefc- energy = -0.851893050420 -0.855041643547 - -ecos - energy = 12.993555476294 + -atmefc- energy = 12.489778763427 + -elcefc- energy = -13.334171766603 + -efcefc- energy = 0.425409732505 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.418983270670 + -allefc- energy = -0.844393003175 -0.850819465010 + -ecos - energy = 12.915188495932 Alternative 2 - -atmefc- energy = 12.566034654521 - -elcefc- energy = -13.417927704940 - -solnrg- energy = -0.425946525210 - -allefc- energy = -0.851893050420 - -ecos - energy = 12.991981179731 - 6 -226.7434933245 6.02D-05 3.43D-05 22.7 + -atmefc- energy = 12.489778763427 + -elcefc- energy = -13.334171766603 + -solnrg- energy = -0.422196501588 + -allefc- energy = -0.844393003175 + -ecos - energy = 12.911975265015 + 6 -226.7419352517 5.69D-05 3.24D-05 42.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7434933245 - (electrostatic) solvation energy = 226.7434933245 (******** kcal/mol) + sol phase energy = -226.7419352517 + (electrostatic) solvation energy = 226.7419352517 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.743493324537 - One-electron energy = -545.848027623365 - Two-electron energy = 202.739294963686 + Total SCF energy = -226.741935251703 + One-electron energy = -545.764720991975 + Two-electron energy = 202.737552319844 Nuclear repulsion energy = 103.373258155412 - COSMO energy = 12.991981179731 + COSMO energy = 12.911975265015 - Time for solution = 3.8s + Time for solution = 6.1s @@ -13426,231 +13426,231 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3956 - 2 -20.3956 - 3 -11.2401 - 4 -11.1022 - 5 -1.2323 - 6 -1.1212 - 7 -0.9037 - 8 -0.6278 - 9 -0.5381 - 10 -0.5233 - 11 -0.4650 - 12 -0.4363 - 13 -0.3480 - 14 -0.3212 - 15 -0.3007 - 16 -0.2335 - 17 0.3319 - 18 0.3424 - 19 0.3656 - 20 0.5363 - 21 0.5535 - 22 0.5813 - 23 0.8391 - 24 0.8872 - 25 0.9294 - 26 0.9310 + 1 -20.3931 + 2 -20.3930 + 3 -11.2376 + 4 -11.0999 + 5 -1.2298 + 6 -1.1186 + 7 -0.9013 + 8 -0.6254 + 9 -0.5357 + 10 -0.5208 + 11 -0.4625 + 12 -0.4338 + 13 -0.3454 + 14 -0.3186 + 15 -0.2981 + 16 -0.2311 + 17 0.3340 + 18 0.3449 + 19 0.3677 + 20 0.5386 + 21 0.5559 + 22 0.5837 + 23 0.8414 + 24 0.8897 + 25 0.9318 + 26 0.9335 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 5 Occ=2.000000D+00 E=-1.232338D+00 Symmetry=a1 - MO Center= 4.7D-19, 7.2D-17, -5.2D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-1.229792D+00 Symmetry=a1 + MO Center= 8.1D-18, -4.0D-16, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.308833 1 O s 20 0.308833 2 O s - 2 0.283955 1 O s 16 0.283955 2 O s - 30 0.227161 3 C s + 6 0.308782 1 O s 20 0.308782 2 O s + 2 0.283939 1 O s 16 0.283939 2 O s + 30 0.227196 3 C s - Vector 6 Occ=2.000000D+00 E=-1.121189D+00 Symmetry=b2 - MO Center= 1.4D-32, 1.7D-18, -6.1D-01, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-1.118620D+00 Symmetry=b2 + MO Center= 1.8D-32, 5.0D-17, -6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.382572 1 O s 20 -0.382572 2 O s - 2 0.330484 1 O s 16 -0.330484 2 O s - 32 -0.190341 3 C py 1 -0.154970 1 O s - 15 0.154970 2 O s + 6 0.382545 1 O s 20 -0.382545 2 O s + 2 0.330486 1 O s 16 -0.330486 2 O s + 32 -0.190375 3 C py 1 -0.154967 1 O s + 15 0.154967 2 O s - Vector 7 Occ=2.000000D+00 E=-9.037029D-01 Symmetry=a1 - MO Center= 6.3D-19, -3.7D-17, 8.7D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-9.013203D-01 Symmetry=a1 + MO Center= 2.9D-18, -3.3D-16, 8.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.323892 4 C s 48 0.309839 4 C s - 33 0.231778 3 C pz 43 -0.180701 4 C s - 30 0.179710 3 C s + 44 0.323932 4 C s 48 0.309798 4 C s + 33 0.231768 3 C pz 43 -0.180713 4 C s + 30 0.179597 3 C s - Vector 8 Occ=2.000000D+00 E=-6.278108D-01 Symmetry=a1 - MO Center= 3.9D-18, -2.6D-16, 6.6D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-6.253905D-01 Symmetry=a1 + MO Center= 3.5D-17, -5.1D-16, 6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 -0.281497 4 C pz 30 0.268346 3 C s - 48 -0.178119 4 C s 6 -0.176509 1 O s - 20 -0.176509 2 O s 34 0.174976 3 C s + 47 -0.281808 4 C pz 30 0.268332 3 C s + 48 -0.177631 4 C s 6 -0.176431 1 O s + 20 -0.176431 2 O s 34 0.174910 3 C s - Vector 9 Occ=2.000000D+00 E=-5.381232D-01 Symmetry=b2 - MO Center= -5.2D-34, 1.1D-17, 8.0D-01, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-5.357320D-01 Symmetry=b2 + MO Center= -1.2D-22, -6.6D-17, 8.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.334627 4 C py 32 0.214598 3 C py - 50 0.188529 4 C py 57 -0.183937 5 H s - 59 0.183937 6 H s 5 -0.166336 1 O pz - 19 0.166336 2 O pz 58 -0.151165 5 H s - 60 0.151165 6 H s + 46 0.334907 4 C py 32 0.214215 3 C py + 50 0.188345 4 C py 57 -0.184172 5 H s + 59 0.184172 6 H s 5 -0.165994 1 O pz + 19 0.165994 2 O pz 58 -0.151694 5 H s + 60 0.151694 6 H s - Vector 10 Occ=2.000000D+00 E=-5.233288D-01 Symmetry=a1 - MO Center= 3.0D-18, 2.1D-16, -4.9D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-5.208198D-01 Symmetry=a1 + MO Center= 2.7D-32, -6.7D-17, -5.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.341088 3 C pz 4 -0.290852 1 O py - 18 0.290852 2 O py 47 -0.247416 4 C pz - 8 -0.224466 1 O py 22 0.224466 2 O py - 51 -0.164224 4 C pz + 33 0.341080 3 C pz 4 -0.290992 1 O py + 18 0.290992 2 O py 47 -0.247138 4 C pz + 8 -0.224519 1 O py 22 0.224519 2 O py + 51 -0.164213 4 C pz - Vector 11 Occ=2.000000D+00 E=-4.649882D-01 Symmetry=b1 - MO Center= -3.9D-17, 5.8D-17, -3.0D-01, r^2= 1.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.624661D-01 Symmetry=b1 + MO Center= 2.7D-20, 2.7D-17, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.310448 1 O px 17 0.310448 2 O px - 31 0.285558 3 C px 7 0.241277 1 O px - 21 0.241277 2 O px 35 0.186359 3 C px - 45 0.156430 4 C px + 3 0.310355 1 O px 17 0.310355 2 O px + 31 0.285622 3 C px 7 0.241143 1 O px + 21 0.241143 2 O px 35 0.186477 3 C px + 45 0.156588 4 C px - Vector 12 Occ=2.000000D+00 E=-4.362828D-01 Symmetry=b2 - MO Center= 1.7D-21, 3.0D-16, 1.2D-01, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-4.338019D-01 Symmetry=b2 + MO Center= 7.1D-21, 1.5D-17, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.288265 3 C py 46 -0.231760 4 C py - 5 -0.224326 1 O pz 19 0.224326 2 O pz - 4 -0.208698 1 O py 18 -0.208698 2 O py - 58 0.200763 5 H s 60 -0.200763 6 H s - 9 -0.187134 1 O pz 23 0.187134 2 O pz + 32 0.288620 3 C py 46 -0.231238 4 C py + 5 -0.224591 1 O pz 19 0.224591 2 O pz + 4 -0.208757 1 O py 18 -0.208757 2 O py + 58 0.200839 5 H s 60 -0.200839 6 H s + 9 -0.187289 1 O pz 23 0.187289 2 O pz - Vector 13 Occ=2.000000D+00 E=-3.480150D-01 Symmetry=a1 - MO Center= 1.4D-18, 5.5D-16, -5.6D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.454493D-01 Symmetry=a1 + MO Center= -1.2D-18, 3.2D-16, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.386223 1 O pz 19 0.386223 2 O pz - 9 0.343814 1 O pz 23 0.343814 2 O pz - 48 -0.258548 4 C s 47 0.185038 4 C pz - 33 -0.174086 3 C pz + 5 0.386254 1 O pz 19 0.386254 2 O pz + 9 0.343776 1 O pz 23 0.343776 2 O pz + 48 -0.259005 4 C s 47 0.184940 4 C pz + 33 -0.173992 3 C pz - Vector 14 Occ=2.000000D+00 E=-3.211873D-01 Symmetry=a2 - MO Center= 2.1D-20, -8.1D-16, -7.3D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.185735D-01 Symmetry=a2 + MO Center= -7.1D-21, -5.9D-17, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.427691 1 O px 17 -0.427691 2 O px - 7 0.395386 1 O px 21 -0.395386 2 O px + 3 0.427699 1 O px 17 -0.427699 2 O px + 7 0.395373 1 O px 21 -0.395373 2 O px - Vector 15 Occ=2.000000D+00 E=-3.007280D-01 Symmetry=b2 - MO Center= 3.1D-21, 5.0D-16, -6.7D-01, r^2= 2.0D+00 + Vector 15 Occ=2.000000D+00 E=-2.981413D-01 Symmetry=b2 + MO Center= -3.5D-22, 1.3D-15, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.350000 1 O py 18 0.350000 2 O py - 8 0.323996 1 O py 22 0.323996 2 O py - 5 -0.282334 1 O pz 19 0.282334 2 O pz - 9 -0.228952 1 O pz 23 0.228952 2 O pz + 4 0.350047 1 O py 18 0.350047 2 O py + 8 0.324002 1 O py 22 0.324002 2 O py + 5 -0.282318 1 O pz 19 0.282318 2 O pz + 9 -0.228894 1 O pz 23 0.228894 2 O pz - Vector 16 Occ=2.000000D+00 E=-2.335468D-01 Symmetry=b1 - MO Center= 9.6D-16, -3.0D-16, 7.6D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-2.311428D-01 Symmetry=b1 + MO Center= 2.0D-17, 1.6D-17, 7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.505405 4 C px 45 0.425074 4 C px - 3 -0.224438 1 O px 17 -0.224438 2 O px - 7 -0.221060 1 O px 21 -0.221060 2 O px + 49 0.505532 4 C px 45 0.425097 4 C px + 3 -0.224505 1 O px 17 -0.224505 2 O px + 7 -0.221043 1 O px 21 -0.221043 2 O px - Vector 17 Occ=0.000000D+00 E= 3.318572D-01 Symmetry=a1 - MO Center= 4.7D-17, 3.2D-16, 1.9D+00, r^2= 3.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.339572D-01 Symmetry=a1 + MO Center= -2.2D-21, 8.5D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.929096 4 C s 58 -1.569339 5 H s - 60 -1.569339 6 H s 51 0.967411 4 C pz - 37 0.238567 3 C pz 47 0.194899 4 C pz + 48 1.929924 4 C s 58 -1.569468 5 H s + 60 -1.569468 6 H s 51 0.967191 4 C pz + 37 0.238062 3 C pz 47 0.194956 4 C pz - Vector 18 Occ=0.000000D+00 E= 3.424137D-01 Symmetry=b1 - MO Center= 5.2D-17, -7.6D-16, 2.7D-01, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 3.448664D-01 Symmetry=b1 + MO Center= -3.0D-18, 2.2D-17, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.900918 3 C px 49 -0.679886 4 C px - 31 0.489860 3 C px 7 -0.358284 1 O px - 21 -0.358284 2 O px 3 -0.210309 1 O px - 17 -0.210309 2 O px 45 -0.188186 4 C px + 35 0.901032 3 C px 49 -0.679766 4 C px + 31 0.489814 3 C px 7 -0.358389 1 O px + 21 -0.358389 2 O px 3 -0.210400 1 O px + 17 -0.210400 2 O px 45 -0.188074 4 C px - Vector 19 Occ=0.000000D+00 E= 3.655699D-01 Symmetry=b2 - MO Center= -3.8D-24, 2.3D-17, 1.9D+00, r^2= 3.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.676839D-01 Symmetry=b2 + MO Center= 2.9D-25, 1.3D-15, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.901099 5 H s 60 -1.901099 6 H s - 50 1.885988 4 C py 36 -0.447989 3 C py - 46 0.316415 4 C py + 58 1.901814 5 H s 60 -1.901814 6 H s + 50 1.887209 4 C py 36 -0.449508 3 C py + 46 0.316401 4 C py - Vector 20 Occ=0.000000D+00 E= 5.362895D-01 Symmetry=a1 - MO Center= 8.6D-19, -1.6D-16, 1.0D+00, r^2= 3.3D+00 + Vector 20 Occ=0.000000D+00 E= 5.386485D-01 Symmetry=a1 + MO Center= -3.7D-21, 6.6D-16, 1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 4.620558 3 C s 51 2.474839 4 C pz - 48 -2.392129 4 C s 37 0.966288 3 C pz - 6 -0.739077 1 O s 20 -0.739077 2 O s - 8 -0.456277 1 O py 22 0.456277 2 O py - 9 -0.374606 1 O pz 23 -0.374606 2 O pz + 34 4.623579 3 C s 51 2.487167 4 C pz + 48 -2.409992 4 C s 37 0.985061 3 C pz + 6 -0.731608 1 O s 20 -0.731608 2 O s + 8 -0.451426 1 O py 22 0.451426 2 O py + 9 -0.374426 1 O pz 23 -0.374426 2 O pz - Vector 21 Occ=0.000000D+00 E= 5.535071D-01 Symmetry=a1 - MO Center= 1.6D-17, 3.2D-15, 1.8D-01, r^2= 3.9D+00 + Vector 21 Occ=0.000000D+00 E= 5.559464D-01 Symmetry=a1 + MO Center= -1.8D-18, 5.2D-18, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 3.251718 3 C pz 48 -3.092577 4 C s - 51 2.103736 4 C pz 6 1.306675 1 O s - 20 1.306675 2 O s 8 0.836391 1 O py - 22 -0.836391 2 O py 34 0.448114 3 C s - 33 0.296244 3 C pz 30 0.256091 3 C s + 37 3.245694 3 C pz 48 -3.078024 4 C s + 51 2.089496 4 C pz 6 1.310925 1 O s + 20 1.310925 2 O s 8 0.838952 1 O py + 22 -0.838952 2 O py 34 0.421101 3 C s + 33 0.295936 3 C pz 30 0.256072 3 C s - Vector 22 Occ=0.000000D+00 E= 5.812757D-01 Symmetry=b2 - MO Center= 4.2D-23, -1.3D-15, 3.0D-01, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 5.837111D-01 Symmetry=b2 + MO Center= 4.6D-23, -9.8D-16, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.824353 3 C py 50 -1.521420 4 C py - 6 1.480948 1 O s 20 -1.480948 2 O s - 58 -0.972648 5 H s 60 0.972648 6 H s - 9 0.688811 1 O pz 23 -0.688811 2 O pz - 8 0.465706 1 O py 22 0.465706 2 O py + 36 2.824019 3 C py 50 -1.520442 4 C py + 6 1.480857 1 O s 20 -1.480857 2 O s + 58 -0.971765 5 H s 60 0.971765 6 H s + 9 0.688780 1 O pz 23 -0.688780 2 O pz + 8 0.465623 1 O py 22 0.465623 2 O py - Vector 23 Occ=0.000000D+00 E= 8.390778D-01 Symmetry=b1 - MO Center= 4.4D-18, 3.4D-18, 7.7D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.414406D-01 Symmetry=b1 + MO Center= 4.1D-16, 2.4D-17, 7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.830011 4 C px 35 -0.718345 3 C px - 31 0.629409 3 C px 49 -0.631443 4 C px + 45 0.830316 4 C px 35 -0.717777 3 C px + 31 0.629084 3 C px 49 -0.631939 4 C px - Vector 24 Occ=0.000000D+00 E= 8.871826D-01 Symmetry=a1 - MO Center= 5.1D-17, 2.7D-16, -2.4D-01, r^2= 2.3D+00 + Vector 24 Occ=0.000000D+00 E= 8.896789D-01 Symmetry=a1 + MO Center= 1.0D-17, 2.5D-15, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.881580 3 C pz 48 -1.593205 4 C s - 30 0.899443 3 C s 6 0.693257 1 O s - 20 0.693257 2 O s 34 -0.675548 3 C s - 33 -0.584371 3 C pz 47 0.295953 4 C pz - 8 0.235300 1 O py 22 -0.235300 2 O py + 37 1.880256 3 C pz 48 -1.594354 4 C s + 30 0.900090 3 C s 6 0.692850 1 O s + 20 0.692850 2 O s 34 -0.675401 3 C s + 33 -0.583666 3 C pz 47 0.296024 4 C pz + 8 0.235075 1 O py 22 -0.235075 2 O py - Vector 25 Occ=0.000000D+00 E= 9.293619D-01 Symmetry=a1 - MO Center= -8.5D-16, -4.7D-17, 7.2D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 9.317550D-01 Symmetry=a1 + MO Center= -2.1D-18, -3.1D-16, 7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 2.026446 3 C pz 34 1.088314 3 C s - 44 -0.881034 4 C s 30 -0.704796 3 C s - 51 0.666929 4 C pz 6 0.434527 1 O s - 20 0.434527 2 O s 57 -0.388673 5 H s - 59 -0.388673 6 H s 33 -0.376814 3 C pz + 37 2.028076 3 C pz 34 1.086100 3 C s + 44 -0.880866 4 C s 30 -0.703468 3 C s + 51 0.666481 4 C pz 6 0.435468 1 O s + 20 0.435468 2 O s 57 -0.388630 5 H s + 59 -0.388630 6 H s 33 -0.377666 3 C pz - Vector 26 Occ=0.000000D+00 E= 9.309907D-01 Symmetry=b2 - MO Center= 3.1D-21, -2.7D-15, 1.1D-01, r^2= 1.9D+00 + Vector 26 Occ=0.000000D+00 E= 9.334561D-01 Symmetry=b2 + MO Center= 1.2D-20, -4.1D-15, 1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.267289 3 C py 32 -1.015809 3 C py - 6 0.484810 1 O s 20 -0.484810 2 O s - 50 0.453133 4 C py 58 0.423300 5 H s - 60 -0.423300 6 H s 4 -0.214792 1 O py - 18 -0.214792 2 O py 46 -0.188867 4 C py + 36 1.266792 3 C py 32 -1.015755 3 C py + 6 0.484646 1 O s 20 -0.484646 2 O s + 50 0.453820 4 C py 58 0.423515 5 H s + 60 -0.423515 6 H s 4 -0.214801 1 O py + 18 -0.214801 2 O py 46 -0.189163 4 C py center of mass @@ -13659,9 +13659,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 315.279729958951 0.000000000000 0.000000000000 + 315.279729958950 0.000000000000 0.000000000000 0.000000000000 166.017486378855 0.000000000000 - 0.000000000000 0.000000000000 149.262243580096 + 0.000000000000 0.000000000000 149.262243580095 Mulliken analysis of the total density -------------------------------------- @@ -13683,15 +13683,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.331796 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 1.328028 0.000000 -0.000000 - 2 2 0 0 -20.825253 0.000000 0.000000 + 2 2 0 0 -20.825966 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.893520 0.000000 77.702320 + 2 0 2 0 -28.891455 0.000000 77.702320 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -27.522362 0.000000 96.029660 + 2 0 0 2 -27.530248 0.000000 96.029660 Parallel integral file used 13 records with 0 large values @@ -13712,25 +13712,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.027482 -0.047983 - 2 o 0.000000 2.114790 -1.410936 0.000000 0.027482 -0.047983 - 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.153862 - 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.046410 - 5 h 0.000000 -1.752848 3.561086 0.000000 0.002546 -0.005743 - 6 h 0.000000 1.752848 3.561086 0.000000 -0.002546 -0.005743 + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.028617 -0.048537 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.028617 -0.048537 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.154324 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.045715 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002557 -0.005767 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002557 -0.005767 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.12 | 0.17 | + | CPU | 0.11 | 0.26 | ---------------------------------------- - | WALL | 0.12 | 0.17 | + | WALL | 0.11 | 0.26 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -226.74349332 0.0D+00 0.05790 0.02460 0.00000 0.00000 23.1 +@ 0 -226.74193525 0.0D+00 0.05725 0.02482 0.00000 0.00000 43.6 @@ -13742,28 +13742,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.35484 0.04975 - 2 Stretch 2 3 1.35484 0.04975 - 3 Stretch 3 4 1.32879 -0.05790 - 4 Stretch 4 5 1.07261 -0.00509 - 5 Stretch 4 6 1.07261 -0.00509 - 6 Bend 1 3 2 111.38018 -0.02181 - 7 Bend 1 3 4 124.30991 0.01090 - 8 Bend 2 3 4 124.30991 0.01090 + 1 Stretch 1 3 1.35484 0.05100 + 2 Stretch 2 3 1.35484 0.05100 + 3 Stretch 3 4 1.32879 -0.05725 + 4 Stretch 4 5 1.07261 -0.00511 + 5 Stretch 4 6 1.07261 -0.00511 + 6 Bend 1 3 2 111.38018 -0.02164 + 7 Bend 1 3 4 124.30991 0.01082 + 8 Bend 2 3 4 124.30991 0.01082 9 Bend 3 4 5 120.14254 -0.00132 10 Bend 3 4 6 120.14254 -0.00132 - 11 Bend 5 4 6 119.71492 0.00264 + 11 Bend 5 4 6 119.71492 0.00265 12 Torsion 1 3 4 5 0.00000 0.00000 13 Torsion 1 3 4 6 180.00000 0.00000 14 Torsion 2 3 4 5 180.00000 0.00000 15 Torsion 2 3 4 6 0.00000 0.00000 Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. in cosmo_initialize ... solvent parameters @@ -13774,4711 +13774,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale solvent excluded surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10106750 -1.34037067 1.720 - 2 0.00000000 2.10106750 -1.34037067 1.720 - 3 0.00000000 0.00000000 -0.09797450 2.000 - 4 0.00000000 0.00000000 2.51970735 2.000 - 5 0.00000000 -1.75173128 3.56738798 1.300 - 6 0.00000000 1.75173128 3.56738798 1.300 - number of -cosmo- surface points = 2276 + 1 0.00000000 -2.09848662 -1.33879820 1.720 + 2 0.00000000 2.09848662 -1.33879820 1.720 + 3 0.00000000 0.00000000 -0.09792816 2.000 + 4 0.00000000 0.00000000 2.51856224 2.000 + 5 0.00000000 -1.75172996 3.56636490 1.300 + 6 0.00000000 1.75172996 3.56636490 1.300 + number of -cosmo- surface points = 2274 molecular surface = 87.251 angstrom**2 - molecular volume = 67.795 angstrom**3 + molecular volume = 67.784 angstrom**3 G(cav/disp) = 1.296 kcal/mol -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 23.1s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 b2 10 a1 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b2 - - - Starting SCF solution at 23.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.579839554738 - -elcefc- energy = -13.426726289594 - -efcefc- energy = 0.424915152945 - -lambda- energy = 0.002715690997 - -solnrg- energy = -0.421971581912 - -allefc- energy = -0.846886734856 -0.849830305889 - -ecos - energy = 13.004754707683 - Alternative 2 - -atmefc- energy = 12.579839554738 - -elcefc- energy = -13.426726289594 - -solnrg- energy = -0.423443367428 - -allefc- energy = -0.846886734856 - -ecos - energy = 13.003282922166 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.513D+04 #integrals = 4.831D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7468271624 3.41D-01 8.94D-02 23.8 - Alternative 1 - -atmefc- energy = 12.542855485610 - -elcefc- energy = -13.382642782559 - -efcefc- energy = 0.421323496395 - -lambda- energy = 0.002832661282 - -solnrg- energy = -0.418463800554 - -allefc- energy = -0.839787296949 -0.842646992789 - -ecos - energy = 12.964178982005 - Alternative 2 - -atmefc- energy = 12.542855485610 - -elcefc- energy = -13.382642782559 - -solnrg- energy = -0.419893648475 - -allefc- energy = -0.839787296949 - -ecos - energy = 12.962749134085 - 2 -226.7580217353 3.17D-02 1.67D-02 24.4 - Alternative 1 - -atmefc- energy = 12.533841845273 - -elcefc- energy = -13.372079549102 - -efcefc- energy = 0.420540347134 - -lambda- energy = 0.002859394883 - -solnrg- energy = -0.417697356696 - -allefc- energy = -0.838237703830 -0.841080694268 - -ecos - energy = 12.954382192406 - Alternative 2 - -atmefc- energy = 12.533841845273 - -elcefc- energy = -13.372079549102 - -solnrg- energy = -0.419118851915 - -allefc- energy = -0.838237703830 - -ecos - energy = 12.952960697188 - 3 -226.7582214959 3.79D-03 2.28D-03 24.9 - Alternative 1 - -atmefc- energy = 12.532001727045 - -elcefc- energy = -13.369903688413 - -efcefc- energy = 0.420370734046 - -lambda- energy = 0.002863781997 - -solnrg- energy = -0.417531227322 - -allefc- energy = -0.837901961369 -0.840741468092 - -ecos - energy = 12.952372461091 - Alternative 2 - -atmefc- energy = 12.532001727045 - -elcefc- energy = -13.369903688413 - -solnrg- energy = -0.418950980684 - -allefc- energy = -0.837901961369 - -ecos - energy = 12.950952707729 - 4 -226.7582228881 8.79D-04 4.76D-04 25.5 - Alternative 1 - -atmefc- energy = 12.531601795267 - -elcefc- energy = -13.369429177003 - -efcefc- energy = 0.420333056521 - -lambda- energy = 0.002864821546 - -solnrg- energy = -0.417494325215 - -allefc- energy = -0.837827381735 -0.840666113042 - -ecos - energy = 12.951934851788 - Alternative 2 - -atmefc- energy = 12.531601795267 - -elcefc- energy = -13.369429177003 - -solnrg- energy = -0.418913690868 - -allefc- energy = -0.837827381735 - -ecos - energy = 12.950515486135 - 5 -226.7582226541 1.98D-04 1.06D-04 26.1 - Alternative 1 - -atmefc- energy = 12.531514180894 - -elcefc- energy = -13.369325100212 - -efcefc- energy = 0.420324739463 - -lambda- energy = 0.002865049672 - -solnrg- energy = -0.417486179855 - -allefc- energy = -0.837810919317 -0.840649478925 - -ecos - energy = 12.951838920357 - Alternative 2 - -atmefc- energy = 12.531514180894 - -elcefc- energy = -13.369325100212 - -solnrg- energy = -0.418905459659 - -allefc- energy = -0.837810919317 - -ecos - energy = 12.950419640553 - 6 -226.7582225759 4.49D-05 2.64D-05 26.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7582225759 - (electrostatic) solvation energy = 226.7582225759 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758222575931 - One-electron energy = -549.028465178010 - Two-electron energy = 204.228770416767 - Nuclear repulsion energy = 105.091052544759 - COSMO energy = 12.950419640553 - - Time for solution = 3.6s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4027 - 2 -20.4026 - 3 -11.2407 - 4 -11.0905 - 5 -1.2714 - 6 -1.1596 - 7 -0.8721 - 8 -0.6258 - 9 -0.5349 - 10 -0.5346 - 11 -0.4851 - 12 -0.4550 - 13 -0.3429 - 14 -0.3334 - 15 -0.3184 - 16 -0.2160 - 17 0.3352 - 18 0.3557 - 19 0.3780 - 20 0.5413 - 21 0.5485 - 22 0.6077 - 23 0.8499 - 24 0.9196 - 25 0.9377 - 26 0.9394 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.271353D+00 Symmetry=a1 - MO Center= 5.0D-19, -1.2D-16, -5.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.297641 1 O s 20 0.297641 2 O s - 2 0.283904 1 O s 16 0.283904 2 O s - 30 0.238442 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.159579D+00 Symmetry=b2 - MO Center= 1.1D-32, -2.4D-17, -5.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.368056 1 O s 20 -0.368056 2 O s - 2 0.326631 1 O s 16 -0.326631 2 O s - 32 -0.221789 3 C py 1 -0.153554 1 O s - 15 0.153554 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.720515D-01 Symmetry=a1 - MO Center= -4.9D-18, 1.6D-16, 9.0D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323002 4 C s 48 0.314734 4 C s - 33 0.223207 3 C pz 43 -0.179714 4 C s - 30 0.163793 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.258028D-01 Symmetry=a1 - MO Center= -7.6D-34, -4.5D-17, 3.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.270123 3 C s 47 -0.230739 4 C pz - 6 -0.205392 1 O s 20 -0.205392 2 O s - 4 0.193912 1 O py 18 -0.193912 2 O py - 48 -0.165559 4 C s 34 0.157699 3 C s - - Vector 9 Occ=2.000000D+00 E=-5.349458D-01 Symmetry=a1 - MO Center= -2.1D-19, 1.5D-16, 1.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.331832 3 C pz 4 -0.270293 1 O py - 18 0.270293 2 O py 47 -0.258696 4 C pz - 8 -0.200887 1 O py 22 0.200887 2 O py - 51 -0.155756 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.346142D-01 Symmetry=b2 - MO Center= -2.5D-22, -1.4D-16, 1.8D-01, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.273820 3 C py 46 0.254259 4 C py - 5 -0.218908 1 O pz 19 0.218908 2 O pz - 9 -0.168906 1 O pz 23 0.168906 2 O pz - 50 0.160831 4 C py 4 -0.158383 1 O py - 18 -0.158383 2 O py - - Vector 11 Occ=2.000000D+00 E=-4.851467D-01 Symmetry=b1 - MO Center= -5.5D-17, -1.9D-16, -3.7D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.321596 1 O px 17 0.321596 2 O px - 31 0.289601 3 C px 7 0.244314 1 O px - 21 0.244314 2 O px 35 0.175609 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.549748D-01 Symmetry=b2 - MO Center= 5.1D-22, -1.8D-16, 7.0D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.301192 4 C py 58 -0.239639 5 H s - 60 0.239639 6 H s 32 -0.230898 3 C py - 4 0.210172 1 O py 18 0.210172 2 O py - 57 -0.195032 5 H s 59 0.195032 6 H s - 8 0.167237 1 O py 22 0.167237 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.428649D-01 Symmetry=a1 - MO Center= 3.1D-18, -6.9D-17, -4.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.386695 1 O pz 19 0.386695 2 O pz - 9 0.340410 1 O pz 23 0.340410 2 O pz - 48 -0.274421 4 C s 47 0.223973 4 C pz - 33 -0.194418 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.333515D-01 Symmetry=a2 - MO Center= 2.4D-21, 3.9D-16, -6.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428352 1 O px 17 -0.428352 2 O px - 7 0.392490 1 O px 21 -0.392490 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.183564D-01 Symmetry=b2 - MO Center= 2.1D-21, -2.3D-16, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.318564 1 O py 18 0.318564 2 O py - 5 -0.313051 1 O pz 19 0.313051 2 O pz - 8 0.289808 1 O py 22 0.289808 2 O py - 9 -0.257861 1 O pz 23 0.257861 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.159767D-01 Symmetry=b1 - MO Center= 1.0D-15, -2.8D-16, 9.1D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.547754 4 C px 45 0.439796 4 C px - 3 -0.196194 1 O px 17 -0.196194 2 O px - 7 -0.195143 1 O px 21 -0.195143 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.352059D-01 Symmetry=a1 - MO Center= 5.1D-17, -2.4D-17, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.950155 4 C s 58 -1.562903 5 H s - 60 -1.562903 6 H s 51 0.963122 4 C pz - 37 0.251344 3 C pz 47 0.193632 4 C pz - 6 0.166820 1 O s 20 0.166820 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.557357D-01 Symmetry=b1 - MO Center= -2.8D-17, -2.9D-16, 1.3D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.920059 3 C px 49 -0.614397 4 C px - 31 0.496197 3 C px 7 -0.402738 1 O px - 21 -0.402738 2 O px 3 -0.230235 1 O px - 17 -0.230235 2 O px 45 -0.167024 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.780019D-01 Symmetry=b2 - MO Center= -1.2D-23, 5.4D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.921091 4 C py 58 1.918245 5 H s - 60 -1.918245 6 H s 36 -0.562383 3 C py - 46 0.327160 4 C py 6 -0.218580 1 O s - 20 0.218580 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.413338D-01 Symmetry=a1 - MO Center= -7.6D-18, 1.1D-16, 1.1D+00, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.618715 3 C s 51 2.470654 4 C pz - 48 -2.237282 4 C s 37 1.021199 3 C pz - 6 -0.822495 1 O s 20 -0.822495 2 O s - 8 -0.475196 1 O py 22 0.475196 2 O py - 9 -0.356547 1 O pz 23 -0.356547 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.485275D-01 Symmetry=a1 - MO Center= 1.4D-17, -8.0D-16, -1.0D-01, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.044957 3 C pz 48 -2.571508 4 C s - 51 1.752027 4 C pz 6 1.388735 1 O s - 20 1.388735 2 O s 8 0.863198 1 O py - 22 -0.863198 2 O py 34 -0.308847 3 C s - 33 0.275975 3 C pz 30 0.244562 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.076703D-01 Symmetry=b2 - MO Center= 5.7D-21, -6.6D-15, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.294171 3 C py 6 1.859246 1 O s - 20 -1.859246 2 O s 50 -1.399551 4 C py - 58 -0.832775 5 H s 60 0.832775 6 H s - 9 0.718043 1 O pz 23 -0.718043 2 O pz - 8 0.544361 1 O py 22 0.544361 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.498551D-01 Symmetry=b1 - MO Center= -1.0D-17, 1.2D-16, 5.5D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.883479 3 C px 45 -0.743875 4 C px - 31 -0.733247 3 C px 49 0.491385 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.195635D-01 Symmetry=a1 - MO Center= 4.0D-17, -2.0D-14, -2.6D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.708276 3 C pz 48 -1.464935 4 C s - 30 0.752680 3 C s 33 -0.615696 3 C pz - 6 0.493634 1 O s 20 0.493634 2 O s - 47 0.358953 4 C pz 34 -0.276669 3 C s - 5 -0.221005 1 O pz 19 -0.221005 2 O pz - - Vector 25 Occ=0.000000D+00 E= 9.377297D-01 Symmetry=a1 - MO Center= -9.3D-16, 2.2D-15, 9.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.528416 3 C pz 34 0.966254 3 C s - 44 -0.781853 4 C s 51 0.747247 4 C pz - 30 -0.678977 3 C s 33 -0.529790 3 C pz - 57 -0.469192 5 H s 59 -0.469192 6 H s - 48 0.370421 4 C s 6 0.247434 1 O s - - Vector 26 Occ=0.000000D+00 E= 9.394462D-01 Symmetry=b1 - MO Center= -6.4D-18, 1.5D-16, 7.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.247772 3 C px 49 -1.170028 4 C px - 45 0.827954 4 C px 31 -0.742314 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.11424468 - - moments of inertia (a.u.) - ------------------ - 306.073311632326 0.000000000000 0.000000000000 - 0.000000000000 158.669594631393 0.000000000000 - 0.000000000000 0.000000000000 147.403717000933 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 - 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03 - 5 H 1 0.96 0.53 0.43 - 6 H 1 0.96 0.53 0.43 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.696002 0.000000 0.219242 - - 2 2 0 0 -20.958472 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.537299 0.000000 76.768879 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.040218 0.000000 92.349155 - - - Parallel integral file used 13 records with 0 large values - - Line search: - step= 1.00 grad=-2.6D-02 hess= 1.2D-02 energy= -226.758223 mode=downhill - new step= 1.13 predicted energy= -226.758423 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11022024 -0.70460414 - 2 o 8.0000 0.00000000 1.11022024 -0.70460414 - 3 c 6.0000 0.00000000 0.00000000 -0.06077376 - 4 c 6.0000 0.00000000 0.00000000 1.33183786 - 5 h 1.0000 0.00000000 -0.92688011 1.88832195 - 6 h 1.0000 0.00000000 0.92688011 1.88832195 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 105.3443120004 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2444592156 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 4 - - Symmetry unique atoms - - 1 3 4 5 - - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09801205 -1.33150875 1.720 - 2 0.00000000 2.09801205 -1.33150875 1.720 - 3 0.00000000 0.00000000 -0.11484575 2.000 - 4 0.00000000 0.00000000 2.51680861 2.000 - 5 0.00000000 -1.75154943 3.56841106 1.300 - 6 0.00000000 1.75154943 3.56841106 1.300 - number of -cosmo- surface points = 2293 - molecular surface = 88.091 angstrom**2 - molecular volume = 68.297 angstrom**3 - G(cav/disp) = 1.300 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 26.7s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 26.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.538159649803 - -elcefc- energy = -13.375749321881 - -efcefc- energy = 0.420231988690 - -lambda- energy = 0.002853752842 - -solnrg- energy = -0.417357683388 - -allefc- energy = -0.837589672079 -0.840463977380 - -ecos - energy = 12.958391638493 - Alternative 2 - -atmefc- energy = 12.538159649803 - -elcefc- energy = -13.375749321881 - -solnrg- energy = -0.418794836039 - -allefc- energy = -0.837589672079 - -ecos - energy = 12.956954485842 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.513D+04 #integrals = 4.833D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7583462899 4.64D-02 1.16D-02 27.4 - Alternative 1 - -atmefc- energy = 12.532953749438 - -elcefc- energy = -13.369682582122 - -efcefc- energy = 0.419796569001 - -lambda- energy = 0.002870696132 - -solnrg- energy = -0.416932263683 - -allefc- energy = -0.836728832683 -0.839593138001 - -ecos - energy = 12.952750318439 - Alternative 2 - -atmefc- energy = 12.532953749438 - -elcefc- energy = -13.369682582122 - -solnrg- energy = -0.418364416342 - -allefc- energy = -0.836728832683 - -ecos - energy = 12.951318165780 - 2 -226.7585456401 2.41D-03 1.66D-03 28.0 - Alternative 1 - -atmefc- energy = 12.531902525021 - -elcefc- energy = -13.368437698360 - -efcefc- energy = 0.419698649448 - -lambda- energy = 0.002873349829 - -solnrg- energy = -0.416836523890 - -allefc- energy = -0.836535173338 -0.839397298897 - -ecos - energy = 12.951601174470 - Alternative 2 - -atmefc- energy = 12.531902525021 - -elcefc- energy = -13.368437698360 - -solnrg- energy = -0.418267586669 - -allefc- energy = -0.836535173338 - -ecos - energy = 12.950170111691 - 3 -226.7585460024 5.37D-04 2.94D-04 28.6 - Alternative 1 - -atmefc- energy = 12.531662698909 - -elcefc- energy = -13.368154416891 - -efcefc- energy = 0.419676687798 - -lambda- energy = 0.002873983736 - -solnrg- energy = -0.416815030184 - -allefc- energy = -0.836491717982 -0.839353375597 - -ecos - energy = 12.951339386707 - Alternative 2 - -atmefc- energy = 12.531662698909 - -elcefc- energy = -13.368154416891 - -solnrg- energy = -0.418245858991 - -allefc- energy = -0.836491717982 - -ecos - energy = 12.949908557900 - 4 -226.7585458265 1.21D-04 6.61D-05 29.2 - Alternative 1 - -atmefc- energy = 12.531609546022 - -elcefc- energy = -13.368091615592 - -efcefc- energy = 0.419671811710 - -lambda- energy = 0.002874122922 - -solnrg- energy = -0.416810257861 - -allefc- energy = -0.836482069570 -0.839343623419 - -ecos - energy = 12.951281357731 - Alternative 2 - -atmefc- energy = 12.531609546022 - -elcefc- energy = -13.368091615592 - -solnrg- energy = -0.418241034785 - -allefc- energy = -0.836482069570 - -ecos - energy = 12.949850580807 - 5 -226.7585457775 2.74D-05 1.61D-05 29.8 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7585457775 - (electrostatic) solvation energy = 226.7585457775 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758545777538 - One-electron energy = -549.504120664682 - Two-electron energy = 204.451412305897 - Nuclear repulsion energy = 105.344312000440 - COSMO energy = 12.949850580807 - - Time for solution = 3.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4037 - 2 -20.4036 - 3 -11.2406 - 4 -11.0889 - 5 -1.2769 - 6 -1.1651 - 7 -0.8681 - 8 -0.6259 - 9 -0.5365 - 10 -0.5353 - 11 -0.4883 - 12 -0.4565 - 13 -0.3418 - 14 -0.3351 - 15 -0.3207 - 16 -0.2138 - 17 0.3356 - 18 0.3579 - 19 0.3795 - 20 0.5417 - 21 0.5472 - 22 0.6103 - 23 0.8506 - 24 0.9240 - 25 0.9375 - 26 0.9381 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.276861D+00 Symmetry=a1 - MO Center= 3.2D-20, -1.1D-16, -5.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.295922 1 O s 20 0.295922 2 O s - 2 0.283844 1 O s 16 0.283844 2 O s - 30 0.240083 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.165092D+00 Symmetry=b2 - MO Center= 4.4D-23, 3.1D-17, -5.6D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.365866 1 O s 20 -0.365866 2 O s - 2 0.326084 1 O s 16 -0.326084 2 O s - 32 -0.226094 3 C py 1 -0.153376 1 O s - 15 0.153376 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.681008D-01 Symmetry=a1 - MO Center= -6.5D-19, 1.5D-17, 9.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.322707 4 C s 48 0.315350 4 C s - 33 0.222160 3 C pz 43 -0.179563 4 C s - 30 0.161447 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.258815D-01 Symmetry=a1 - MO Center= -1.7D-19, 2.6D-17, 2.6D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.269784 3 C s 47 -0.223573 4 C pz - 6 -0.209023 1 O s 20 -0.209023 2 O s - 4 0.200665 1 O py 18 -0.200665 2 O py - 48 -0.163259 4 C s 34 0.154323 3 C s - 8 0.153021 1 O py 22 -0.153021 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.365496D-01 Symmetry=a1 - MO Center= -5.0D-19, -2.4D-17, 1.8D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.329974 3 C pz 4 -0.266257 1 O py - 18 0.266257 2 O py 47 -0.259317 4 C pz - 8 -0.196723 1 O py 22 0.196723 2 O py - 51 -0.154033 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.352914D-01 Symmetry=b2 - MO Center= 3.0D-22, -8.6D-17, 9.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.281996 3 C py 46 0.240399 4 C py - 5 -0.224646 1 O pz 19 0.224646 2 O pz - 9 -0.173231 1 O pz 23 0.173231 2 O pz - 4 -0.168890 1 O py 18 -0.168890 2 O py - 50 0.155710 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.882758D-01 Symmetry=b1 - MO Center= -5.6D-17, -3.2D-16, -3.8D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.322766 1 O px 17 0.322766 2 O px - 31 0.290571 3 C px 7 0.244349 1 O px - 21 0.244349 2 O px 35 0.174016 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.564543D-01 Symmetry=b2 - MO Center= 5.1D-33, 7.4D-17, 7.8D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.309900 4 C py 58 -0.244657 5 H s - 60 0.244657 6 H s 32 -0.220301 3 C py - 4 0.207557 1 O py 18 0.207557 2 O py - 57 -0.199717 5 H s 59 0.199717 6 H s - 8 0.164661 1 O py 22 0.164661 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.417523D-01 Symmetry=a1 - MO Center= 2.9D-18, 2.4D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.385818 1 O pz 19 0.385818 2 O pz - 9 0.339344 1 O pz 23 0.339344 2 O pz - 48 -0.277412 4 C s 47 0.229348 4 C pz - 33 -0.197209 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.351121D-01 Symmetry=a2 - MO Center= 2.9D-21, 4.8D-16, -6.9D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428502 1 O px 17 -0.428502 2 O px - 7 0.392045 1 O px 21 -0.392045 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.207012D-01 Symmetry=b2 - MO Center= 1.8D-23, -1.8D-16, -5.8D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.316663 1 O pz 19 0.316663 2 O pz - 4 0.314160 1 O py 18 0.314160 2 O py - 8 0.285060 1 O py 22 0.285060 2 O py - 9 -0.261273 1 O pz 23 0.261273 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.137931D-01 Symmetry=b1 - MO Center= 1.0D-15, -2.5D-16, 9.3D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.552895 4 C px 45 0.441334 4 C px - 3 -0.192620 1 O px 7 -0.191771 1 O px - 17 -0.192620 2 O px 21 -0.191771 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.356130D-01 Symmetry=a1 - MO Center= 5.1D-17, -2.2D-16, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.952338 4 C s 58 -1.561913 5 H s - 60 -1.561913 6 H s 51 0.962875 4 C pz - 37 0.253059 3 C pz 47 0.193449 4 C pz - 6 0.172236 1 O s 20 0.172236 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.578801D-01 Symmetry=b1 - MO Center= -2.9D-18, -2.4D-16, 1.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.923830 3 C px 49 -0.605992 4 C px - 31 0.496715 3 C px 7 -0.408928 1 O px - 21 -0.408928 2 O px 3 -0.232810 1 O px - 17 -0.232810 2 O px 45 -0.164050 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.794816D-01 Symmetry=b2 - MO Center= -6.4D-23, -7.6D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.922701 4 C py 58 1.918396 5 H s - 60 -1.918396 6 H s 36 -0.575386 3 C py - 46 0.328319 4 C py 6 -0.228837 1 O s - 20 0.228837 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.417072D-01 Symmetry=a1 - MO Center= 1.8D-20, 3.7D-16, 1.0D+00, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.624258 3 C s 51 2.421437 4 C pz - 48 -2.148852 4 C s 37 0.949379 3 C pz - 6 -0.869709 1 O s 20 -0.869709 2 O s - 8 -0.499501 1 O py 22 0.499501 2 O py - 9 -0.352530 1 O pz 23 -0.352530 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.471630D-01 Symmetry=a1 - MO Center= 1.3D-17, -6.8D-16, -8.8D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.040962 3 C pz 48 -2.567155 4 C s - 51 1.771714 4 C pz 6 1.374834 1 O s - 20 1.374834 2 O s 8 0.851560 1 O py - 22 -0.851560 2 O py 33 0.276878 3 C pz - 34 -0.274963 3 C s 30 0.240252 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.103103D-01 Symmetry=b2 - MO Center= 6.4D-22, -1.6D-15, 2.1D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.355860 3 C py 6 1.911086 1 O s - 20 -1.911086 2 O s 50 -1.384643 4 C py - 58 -0.816410 5 H s 60 0.816410 6 H s - 9 0.719397 1 O pz 23 -0.719397 2 O pz - 8 0.553570 1 O py 22 0.553570 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.505890D-01 Symmetry=b1 - MO Center= -2.9D-19, -1.2D-17, 5.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.911929 3 C px 31 -0.750211 3 C px - 45 -0.725773 4 C px 49 0.464845 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.240423D-01 Symmetry=a1 - MO Center= 4.2D-17, -2.2D-14, -3.1D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.752593 3 C pz 48 -1.447278 4 C s - 30 0.703496 3 C s 33 -0.640442 3 C pz - 6 0.474424 1 O s 20 0.474424 2 O s - 47 0.363195 4 C pz 5 -0.225347 1 O pz - 19 -0.225347 2 O pz 57 0.202022 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.374907D-01 Symmetry=a1 - MO Center= -9.8D-16, 2.3D-15, 1.1D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.398290 3 C pz 34 0.970746 3 C s - 51 0.784247 4 C pz 44 -0.754132 4 C s - 30 -0.688624 3 C s 33 -0.530278 3 C pz - 57 -0.486280 5 H s 59 -0.486280 6 H s - 48 0.455939 4 C s 6 0.203045 1 O s - - Vector 26 Occ=0.000000D+00 E= 9.380576D-01 Symmetry=b1 - MO Center= 4.3D-18, -8.0D-18, 8.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.224531 3 C px 49 -1.177687 4 C px - 45 0.844954 4 C px 31 -0.722213 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.11341177 - - moments of inertia (a.u.) - ------------------ - 304.797747128081 0.000000000000 0.000000000000 - 0.000000000000 157.805746575514 0.000000000000 - 0.000000000000 0.000000000000 146.992000552566 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.611927 0.000000 0.244459 - - 2 2 0 0 -20.973990 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.476173 0.000000 76.562324 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.111682 0.000000 91.918855 - - - Parallel integral file used 12 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - GEPOL cavity - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 -2.098012 -1.331509 0.000000 0.004069 0.004325 - 2 o 0.000000 2.098012 -1.331509 0.000000 -0.004069 0.004325 - 3 c 0.000000 0.000000 -0.114846 0.000000 0.000000 0.007664 - 4 c 0.000000 0.000000 2.516809 0.000000 0.000000 -0.013681 - 5 h 0.000000 -1.751549 3.568411 0.000000 -0.000018 -0.001317 - 6 h 0.000000 1.751549 3.568411 0.000000 0.000018 -0.001317 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.12 | 0.18 | - ---------------------------------------- - | WALL | 0.12 | 0.18 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -226.75854578 -1.5D-02 0.01631 0.00473 0.04419 0.14583 30.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28340 -0.00569 - 2 Stretch 2 3 1.28340 -0.00569 - 3 Stretch 3 4 1.39261 -0.01631 - 4 Stretch 4 5 1.08110 -0.00066 - 5 Stretch 4 6 1.08110 -0.00066 - 6 Bend 1 3 2 119.78005 0.00145 - 7 Bend 1 3 4 120.10997 -0.00073 - 8 Bend 2 3 4 120.10997 -0.00073 - 9 Bend 3 4 5 120.97994 -0.00041 - 10 Bend 3 4 6 120.97994 -0.00041 - 11 Bend 5 4 6 118.04013 0.00082 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10161547 -1.35978696 1.720 - 2 0.00000000 2.10161547 -1.35978696 1.720 - 3 0.00000000 0.00000000 -0.13043991 2.000 - 4 0.00000000 0.00000000 2.53485773 2.000 - 5 0.00000000 -1.74884166 3.59546179 1.300 - 6 0.00000000 1.74884166 3.59546179 1.300 - number of -cosmo- surface points = 2299 - molecular surface = 88.262 angstrom**2 - molecular volume = 68.534 angstrom**3 - G(cav/disp) = 1.301 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 30.1s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 30.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.510819557428 - -elcefc- energy = -13.346001167224 - -efcefc- energy = 0.419047193640 - -lambda- energy = 0.002884128164 - -solnrg- energy = -0.416134416156 - -allefc- energy = -0.835181609796 -0.838094387280 - -ecos - energy = 12.929866751068 - Alternative 2 - -atmefc- energy = 12.510819557428 - -elcefc- energy = -13.346001167224 - -solnrg- energy = -0.417590804898 - -allefc- energy = -0.835181609796 - -ecos - energy = 12.928410362326 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.824D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7586756755 3.79D-02 9.87D-03 30.9 - Alternative 1 - -atmefc- energy = 12.512001065161 - -elcefc- energy = -13.347232660880 - -efcefc- energy = 0.419071626209 - -lambda- energy = 0.002883631383 - -solnrg- energy = -0.416159969511 - -allefc- energy = -0.835231595720 -0.838143252418 - -ecos - energy = 12.931072691369 - Alternative 2 - -atmefc- energy = 12.512001065161 - -elcefc- energy = -13.347232660880 - -solnrg- energy = -0.417615797860 - -allefc- energy = -0.835231595720 - -ecos - energy = 12.929616863020 - 2 -226.7587974544 1.13D-03 5.14D-04 31.5 - Alternative 1 - -atmefc- energy = 12.511876928475 - -elcefc- energy = -13.347076458860 - -efcefc- energy = 0.419055350582 - -lambda- energy = 0.002883765919 - -solnrg- energy = -0.416144179803 - -allefc- energy = -0.835199530385 -0.838110701163 - -ecos - energy = 12.930932279057 - Alternative 2 - -atmefc- energy = 12.511876928475 - -elcefc- energy = -13.347076458860 - -solnrg- energy = -0.417599765192 - -allefc- energy = -0.835199530385 - -ecos - energy = 12.929476693668 - 3 -226.7587974141 1.43D-04 7.74D-05 32.0 - Alternative 1 - -atmefc- energy = 12.511832585604 - -elcefc- energy = -13.347022956565 - -efcefc- energy = 0.419050716269 - -lambda- energy = 0.002883858923 - -solnrg- energy = -0.416139654693 - -allefc- energy = -0.835190370961 -0.838101432538 - -ecos - energy = 12.930883301873 - Alternative 2 - -atmefc- energy = 12.511832585604 - -elcefc- energy = -13.347022956565 - -solnrg- energy = -0.417595185481 - -allefc- energy = -0.835190370961 - -ecos - energy = 12.929427771084 - 4 -226.7587973633 3.09D-05 1.84D-05 32.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7587973633 - (electrostatic) solvation energy = 226.7587973633 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758797363253 - One-electron energy = -548.148985363238 - Two-electron energy = 203.767264224986 - Nuclear repulsion energy = 104.693496003915 - COSMO energy = 12.929427771084 - - Time for solution = 2.5s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4059 - 2 -20.4058 - 3 -11.2458 - 4 -11.0924 - 5 -1.2750 - 6 -1.1640 - 7 -0.8645 - 8 -0.6271 - 9 -0.5360 - 10 -0.5336 - 11 -0.4867 - 12 -0.4569 - 13 -0.3425 - 14 -0.3355 - 15 -0.3218 - 16 -0.2139 - 17 0.3344 - 18 0.3524 - 19 0.3793 - 20 0.5373 - 21 0.5486 - 22 0.6066 - 23 0.8517 - 24 0.9209 - 25 0.9351 - 26 0.9366 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.274997D+00 Symmetry=a1 - MO Center= 5.9D-20, -9.1D-18, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.297516 1 O s 20 0.297516 2 O s - 2 0.284643 1 O s 16 0.284643 2 O s - 30 0.238676 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.163989D+00 Symmetry=b2 - MO Center= 1.1D-32, 2.6D-17, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.367178 1 O s 20 -0.367178 2 O s - 2 0.326633 1 O s 16 -0.326633 2 O s - 32 -0.223782 3 C py 1 -0.153509 1 O s - 15 0.153509 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.645364D-01 Symmetry=a1 - MO Center= -1.4D-18, 2.2D-17, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323108 4 C s 48 0.317602 4 C s - 33 0.216451 3 C pz 43 -0.179395 4 C s - 30 0.161071 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.271351D-01 Symmetry=a1 - MO Center= 7.1D-20, -1.4D-16, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.272258 3 C s 47 -0.220737 4 C pz - 6 -0.210641 1 O s 20 -0.210641 2 O s - 4 0.200329 1 O py 18 -0.200329 2 O py - 48 -0.161554 4 C s 34 0.158354 3 C s - 8 0.152413 1 O py 22 -0.152413 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.359520D-01 Symmetry=a1 - MO Center= -6.0D-19, -1.5D-16, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.330421 3 C pz 4 -0.266234 1 O py - 18 0.266234 2 O py 47 -0.257926 4 C pz - 8 -0.196961 1 O py 22 0.196961 2 O py - 51 -0.152589 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.336000D-01 Symmetry=b2 - MO Center= -3.1D-22, -6.6D-17, 7.5D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.284263 3 C py 46 0.237945 4 C py - 5 -0.225907 1 O pz 19 0.225907 2 O pz - 9 -0.174216 1 O pz 23 0.174216 2 O pz - 4 -0.169682 1 O py 18 -0.169682 2 O py - 50 0.154097 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.866901D-01 Symmetry=b1 - MO Center= -5.8D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324118 1 O px 17 0.324118 2 O px - 31 0.289098 3 C px 7 0.245918 1 O px - 21 0.245918 2 O px 35 0.175342 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.568749D-01 Symmetry=b2 - MO Center= 3.4D-23, -4.3D-17, 8.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.312310 4 C py 58 -0.244445 5 H s - 60 0.244445 6 H s 32 -0.218392 3 C py - 4 0.203394 1 O py 18 0.203394 2 O py - 57 -0.200644 5 H s 59 0.200644 6 H s - 8 0.161231 1 O py 22 0.161231 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.424526D-01 Symmetry=a1 - MO Center= 3.2D-18, -5.7D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384584 1 O pz 19 0.384584 2 O pz - 9 0.338934 1 O pz 23 0.338934 2 O pz - 48 -0.270869 4 C s 47 0.230336 4 C pz - 33 -0.197203 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.354731D-01 Symmetry=a2 - MO Center= 2.7D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428565 1 O px 17 -0.428565 2 O px - 7 0.392017 1 O px 21 -0.392017 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.218168D-01 Symmetry=b2 - MO Center= 2.0D-23, 6.5D-17, -6.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.317016 1 O py 18 0.317016 2 O py - 5 -0.314608 1 O pz 19 0.314608 2 O pz - 8 0.287090 1 O py 22 0.287090 2 O py - 9 -0.259111 1 O pz 23 0.259111 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.138964D-01 Symmetry=b1 - MO Center= 1.0D-15, -2.0D-16, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.554607 4 C px 45 0.441852 4 C px - 3 -0.189283 1 O px 7 -0.188824 1 O px - 17 -0.189283 2 O px 21 -0.188824 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.343839D-01 Symmetry=a1 - MO Center= 5.2D-17, -1.1D-17, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.966426 4 C s 58 -1.560131 5 H s - 60 -1.560131 6 H s 51 0.954491 4 C pz - 37 0.240379 3 C pz 47 0.190112 4 C pz - 6 0.166379 1 O s 20 0.166379 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.523841D-01 Symmetry=b1 - MO Center= -6.4D-18, -1.8D-16, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.909359 3 C px 49 -0.588241 4 C px - 31 0.497022 3 C px 7 -0.405314 1 O px - 21 -0.405314 2 O px 3 -0.233493 1 O px - 17 -0.233493 2 O px 45 -0.167147 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.792863D-01 Symmetry=b2 - MO Center= -6.9D-23, -5.9D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.898723 5 H s 60 -1.898723 6 H s - 50 1.887995 4 C py 36 -0.534605 3 C py - 46 0.328245 4 C py 6 -0.210189 1 O s - 20 0.210189 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.373295D-01 Symmetry=a1 - MO Center= -2.5D-18, 7.5D-17, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.464260 3 C s 51 2.297648 4 C pz - 48 -1.929309 4 C s 6 -0.893520 1 O s - 20 -0.893520 2 O s 37 0.805385 3 C pz - 8 -0.518005 1 O py 22 0.518005 2 O py - 9 -0.350371 1 O pz 23 -0.350371 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.485585D-01 Symmetry=a1 - MO Center= 1.4D-17, 3.6D-16, -3.5D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.044762 3 C pz 48 -2.536116 4 C s - 51 1.829119 4 C pz 6 1.342601 1 O s - 20 1.342601 2 O s 8 0.837252 1 O py - 22 -0.837252 2 O py 33 0.285884 3 C pz - 30 0.244128 3 C s 34 -0.200080 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.065794D-01 Symmetry=b2 - MO Center= -1.3D-22, 2.3D-15, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.256882 3 C py 6 1.852280 1 O s - 20 -1.852280 2 O s 50 -1.334245 4 C py - 58 -0.817423 5 H s 60 0.817423 6 H s - 9 0.710481 1 O pz 23 -0.710481 2 O pz - 8 0.542213 1 O py 22 0.542213 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.516969D-01 Symmetry=b1 - MO Center= -5.6D-19, 7.3D-18, 5.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.910677 3 C px 31 -0.758969 3 C px - 45 -0.723228 4 C px 49 0.463067 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.208791D-01 Symmetry=a1 - MO Center= -6.7D-17, -1.8D-14, 7.5D-03, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -1.379611 4 C s 37 1.343084 3 C pz - 30 0.854262 3 C s 34 -0.570392 3 C s - 33 -0.503499 3 C pz 6 0.447575 1 O s - 20 0.447575 2 O s 51 -0.406474 4 C pz - 47 0.392351 4 C pz 57 0.299399 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.351452D-01 Symmetry=a1 - MO Center= -8.4D-16, 3.0D-15, 8.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.653644 3 C pz 34 0.853024 3 C s - 51 0.798167 4 C pz 33 -0.705747 3 C pz - 44 -0.667874 4 C s 30 -0.451314 3 C s - 57 -0.442830 5 H s 59 -0.442830 6 H s - 6 0.284368 1 O s 20 0.284368 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.365840D-01 Symmetry=b1 - MO Center= 5.4D-18, -4.6D-18, 8.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.212352 3 C px 49 -1.173715 4 C px - 45 0.848451 4 C px 31 -0.716231 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12755924 - - moments of inertia (a.u.) - ------------------ - 309.030229859935 0.000000000000 0.000000000000 - 0.000000000000 161.573231262028 0.000000000000 - 0.000000000000 0.000000000000 147.456998597907 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.632840 0.000000 -0.139161 - - 2 2 0 0 -21.028967 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.497219 0.000000 76.785496 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.283345 0.000000 94.094130 - - - Parallel integral file used 13 records with 0 large values - - Line search: - step= 1.00 grad=-7.1D-04 hess= 4.6D-04 energy= -226.758797 mode=downhill - new step= 0.77 predicted energy= -226.758821 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11169791 -0.71617504 - 2 o 8.0000 0.00000000 1.11169791 -0.71617504 - 3 c 6.0000 0.00000000 0.00000000 -0.06715606 - 4 c 6.0000 0.00000000 0.00000000 1.33922332 - 5 h 1.0000 0.00000000 -0.92577412 1.89939127 - 6 h 1.0000 0.00000000 0.92577412 1.89939127 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 104.8400370655 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0521839777 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 4 - - Symmetry unique atoms - - 1 3 4 5 - - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10080444 -1.35337459 1.720 - 2 0.00000000 2.10080444 -1.35337459 1.720 - 3 0.00000000 0.00000000 -0.12690655 2.000 - 4 0.00000000 0.00000000 2.53076512 2.000 - 5 0.00000000 -1.74945942 3.58932904 1.300 - 6 0.00000000 1.74945942 3.58932904 1.300 - number of -cosmo- surface points = 2301 - molecular surface = 88.339 angstrom**2 - molecular volume = 68.560 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 32.7s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 32.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.515478738041 - -elcefc- energy = -13.350890359410 - -efcefc- energy = 0.419165368845 - -lambda- energy = 0.002880940819 - -solnrg- energy = -0.416246252524 - -allefc- energy = -0.835411621369 -0.838330737690 - -ecos - energy = 12.934644106886 - Alternative 2 - -atmefc- energy = 12.515478738041 - -elcefc- energy = -13.350890359410 - -solnrg- energy = -0.417705810684 - -allefc- energy = -0.835411621369 - -ecos - energy = 12.933184548726 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7587930278 8.52D-03 2.43D-03 33.4 - Alternative 1 - -atmefc- energy = 12.515191322347 - -elcefc- energy = -13.350589366423 - -efcefc- energy = 0.419158696146 - -lambda- energy = 0.002881175967 - -solnrg- energy = -0.416239347930 - -allefc- energy = -0.835398044076 -0.838317392291 - -ecos - energy = 12.934350018493 - Alternative 2 - -atmefc- energy = 12.515191322347 - -elcefc- energy = -13.350589366423 - -solnrg- energy = -0.417699022038 - -allefc- energy = -0.835398044076 - -ecos - energy = 12.932890344385 - 2 -226.7587993617 1.86D-04 6.34D-05 33.9 - Alternative 1 - -atmefc- energy = 12.515185188917 - -elcefc- energy = -13.350585942681 - -efcefc- energy = 0.419160080843 - -lambda- energy = 0.002881227128 - -solnrg- energy = -0.416240672921 - -allefc- energy = -0.835400753764 -0.838320161687 - -ecos - energy = 12.934345269760 - Alternative 2 - -atmefc- energy = 12.515185188917 - -elcefc- energy = -13.350585942681 - -solnrg- energy = -0.417700376882 - -allefc- energy = -0.835400753764 - -ecos - energy = 12.932885565799 - 3 -226.7587993959 2.43D-05 1.28D-05 34.5 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7587993959 - (electrostatic) solvation energy = 226.7587993959 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758799395930 - One-electron energy = -548.452758259379 - Two-electron energy = 203.921036232139 - Nuclear repulsion energy = 104.840037065512 - COSMO energy = 12.932885565799 - - Time for solution = 1.9s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4053 - 2 -20.4053 - 3 -11.2446 - 4 -11.0916 - 5 -1.2754 - 6 -1.1642 - 7 -0.8653 - 8 -0.6268 - 9 -0.5361 - 10 -0.5340 - 11 -0.4870 - 12 -0.4568 - 13 -0.3423 - 14 -0.3354 - 15 -0.3215 - 16 -0.2138 - 17 0.3347 - 18 0.3536 - 19 0.3794 - 20 0.5384 - 21 0.5482 - 22 0.6075 - 23 0.8515 - 24 0.9217 - 25 0.9357 - 26 0.9369 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.275392D+00 Symmetry=a1 - MO Center= -1.6D-20, -3.7D-17, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.297147 1 O s 20 0.297147 2 O s - 2 0.284468 1 O s 16 0.284468 2 O s - 30 0.238994 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.164212D+00 Symmetry=b2 - MO Center= 2.3D-24, -5.7D-17, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366893 1 O s 20 -0.366893 2 O s - 2 0.326511 1 O s 16 -0.326511 2 O s - 32 -0.224303 3 C py 1 -0.153480 1 O s - 15 0.153480 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.653015D-01 Symmetry=a1 - MO Center= -1.2D-18, 1.5D-17, 9.2D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323027 4 C s 48 0.317069 4 C s - 33 0.217737 3 C pz 43 -0.179429 4 C s - 30 0.161178 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.268299D-01 Symmetry=a1 - MO Center= -1.7D-20, -1.0D-16, 2.4D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271699 3 C s 47 -0.221368 4 C pz - 6 -0.210283 1 O s 20 -0.210283 2 O s - 4 0.200413 1 O py 18 -0.200413 2 O py - 48 -0.161924 4 C s 34 0.157421 3 C s - 8 0.152556 1 O py 22 -0.152556 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.360674D-01 Symmetry=a1 - MO Center= 1.8D-20, -3.7D-17, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.330330 3 C pz 4 -0.266230 1 O py - 18 0.266230 2 O py 47 -0.258259 4 C pz - 8 -0.196899 1 O py 22 0.196899 2 O py - 51 -0.152922 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.339522D-01 Symmetry=b2 - MO Center= -2.4D-22, 1.6D-17, 7.9D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.283776 3 C py 46 0.238474 4 C py - 5 -0.225632 1 O pz 19 0.225632 2 O pz - 9 -0.174008 1 O pz 23 0.174008 2 O pz - 4 -0.169529 1 O py 18 -0.169529 2 O py - 50 0.154437 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.870233D-01 Symmetry=b1 - MO Center= -5.7D-17, -3.2D-16, -3.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.323816 1 O px 17 0.323816 2 O px - 31 0.289425 3 C px 7 0.245570 1 O px - 21 0.245570 2 O px 35 0.175057 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.567564D-01 Symmetry=b2 - MO Center= 2.6D-23, -1.2D-16, 8.0D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.311787 4 C py 58 -0.244537 5 H s - 60 0.244537 6 H s 32 -0.218797 3 C py - 4 0.204316 1 O py 18 0.204316 2 O py - 57 -0.200451 5 H s 59 0.200451 6 H s - 8 0.161990 1 O py 22 0.161990 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.422709D-01 Symmetry=a1 - MO Center= 3.2D-18, 1.1D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384869 1 O pz 19 0.384869 2 O pz - 9 0.339023 1 O pz 23 0.339023 2 O pz - 48 -0.272331 4 C s 47 0.230112 4 C pz - 33 -0.197192 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.353693D-01 Symmetry=a2 - MO Center= 2.8D-21, 5.2D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428548 1 O px 17 -0.428548 2 O px - 7 0.392026 1 O px 21 -0.392026 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.215423D-01 Symmetry=b2 - MO Center= 4.4D-23, 3.2D-17, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.316377 1 O py 5 -0.315078 1 O pz - 18 0.316377 2 O py 19 0.315078 2 O pz - 8 0.286631 1 O py 22 0.286631 2 O py - 9 -0.259601 1 O pz 23 0.259601 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.138445D-01 Symmetry=b1 - MO Center= -4.5D-18, -1.7D-16, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.554248 4 C px 45 0.441739 4 C px - 3 -0.190018 1 O px 7 -0.189470 1 O px - 17 -0.190018 2 O px 21 -0.189470 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.346806D-01 Symmetry=a1 - MO Center= 2.6D-18, 4.0D-16, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.963346 4 C s 58 -1.560562 5 H s - 60 -1.560562 6 H s 51 0.956393 4 C pz - 37 0.243243 3 C pz 47 0.190897 4 C pz - 6 0.167686 1 O s 20 0.167686 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.536459D-01 Symmetry=b1 - MO Center= -2.7D-18, -1.2D-16, 1.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912618 3 C px 49 -0.592200 4 C px - 31 0.496940 3 C px 7 -0.406143 1 O px - 21 -0.406143 2 O px 3 -0.233351 1 O px - 17 -0.233351 2 O px 45 -0.166450 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.793528D-01 Symmetry=b2 - MO Center= -6.8D-23, -2.0D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.895875 4 C py 58 1.903231 5 H s - 60 -1.903231 6 H s 36 -0.543984 3 C py - 46 0.328281 4 C py 6 -0.214509 1 O s - 20 0.214509 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.383805D-01 Symmetry=a1 - MO Center= -1.4D-18, 5.8D-17, 9.2D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.501521 3 C s 51 2.315591 4 C pz - 48 -1.963956 4 C s 6 -0.895906 1 O s - 20 -0.895906 2 O s 37 0.820677 3 C pz - 8 -0.518624 1 O py 22 0.518624 2 O py - 9 -0.350367 1 O pz 23 -0.350367 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.482459D-01 Symmetry=a1 - MO Center= -1.1D-17, -3.2D-16, -3.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.049359 3 C pz 48 -2.555200 4 C s - 51 1.829864 4 C pz 6 1.344931 1 O s - 20 1.344931 2 O s 8 0.837631 1 O py - 22 -0.837631 2 O py 33 0.284389 3 C pz - 30 0.243082 3 C s 44 0.194304 4 C s - - Vector 22 Occ=0.000000D+00 E= 6.074849D-01 Symmetry=b2 - MO Center= 6.1D-22, -6.0D-16, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.279025 3 C py 6 1.865455 1 O s - 20 -1.865455 2 O s 50 -1.345477 4 C py - 58 -0.817138 5 H s 60 0.817138 6 H s - 9 0.712539 1 O pz 23 -0.712539 2 O pz - 8 0.544794 1 O py 22 0.544794 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.514880D-01 Symmetry=b1 - MO Center= -1.6D-20, -2.5D-18, 5.0D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.910997 3 C px 31 -0.757064 3 C px - 45 -0.723761 4 C px 49 0.463419 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.217178D-01 Symmetry=a1 - MO Center= 3.8D-17, -1.9D-14, -7.0D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.432317 3 C pz 48 -1.399563 4 C s - 30 0.827813 3 C s 33 -0.535647 3 C pz - 34 -0.487140 3 C s 6 0.453894 1 O s - 20 0.453894 2 O s 47 0.385373 4 C pz - 51 -0.352990 4 C pz 57 0.279981 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.356812D-01 Symmetry=a1 - MO Center= 6.2D-17, 2.7D-15, 8.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.612537 3 C pz 34 0.888515 3 C s - 51 0.798345 4 C pz 44 -0.691205 4 C s - 33 -0.670831 3 C pz 30 -0.506432 3 C s - 57 -0.453574 5 H s 59 -0.453574 6 H s - 6 0.268594 1 O s 20 0.268594 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.369202D-01 Symmetry=b1 - MO Center= 5.1D-18, -8.8D-18, 8.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.215046 3 C px 49 -1.174638 4 C px - 45 0.847707 4 C px 31 -0.717539 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12435165 - - moments of inertia (a.u.) - ------------------ - 308.067367385352 0.000000000000 0.000000000000 - 0.000000000000 160.715043211288 0.000000000000 - 0.000000000000 0.000000000000 147.352324174064 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.627882 0.000000 -0.052184 - - 2 2 0 0 -21.016724 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -28.492459 0.000000 76.735285 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.245841 0.000000 93.597795 - - - Parallel integral file used 12 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - GEPOL cavity - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 -2.100804 -1.353375 0.000000 -0.000734 -0.000871 - 2 o 0.000000 2.100804 -1.353375 0.000000 0.000734 -0.000871 - 3 c 0.000000 0.000000 -0.126907 0.000000 0.000000 0.003374 - 4 c 0.000000 0.000000 2.530765 0.000000 0.000000 -0.001502 - 5 h 0.000000 -1.749459 3.589329 0.000000 -0.000178 -0.000065 - 6 h 0.000000 1.749459 3.589329 0.000000 0.000178 -0.000065 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.12 | 0.17 | - ---------------------------------------- - | WALL | 0.12 | 0.17 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -226.75879940 -2.5D-04 0.00163 0.00059 0.01105 0.02188 34.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28728 0.00107 - 2 Stretch 2 3 1.28728 0.00107 - 3 Stretch 3 4 1.40638 -0.00163 - 4 Stretch 4 5 1.08206 0.00012 - 5 Stretch 4 6 1.08206 0.00012 - 6 Bend 1 3 2 119.44649 -0.00033 - 7 Bend 1 3 4 120.27676 0.00016 - 8 Bend 2 3 4 120.27676 0.00016 - 9 Bend 3 4 5 121.17732 -0.00005 - 10 Bend 3 4 6 121.17732 -0.00005 - 11 Bend 5 4 6 117.64536 0.00011 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09954296 -1.35376492 1.720 - 2 0.00000000 2.09954296 -1.35376492 1.720 - 3 0.00000000 0.00000000 -0.13085649 2.000 - 4 0.00000000 0.00000000 2.53153876 2.000 - 5 0.00000000 -1.74848839 3.59130752 1.300 - 6 0.00000000 1.74848839 3.59130752 1.300 - number of -cosmo- surface points = 2303 - molecular surface = 88.448 angstrom**2 - molecular volume = 68.635 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 34.9s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 34.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.517817928071 - -elcefc- energy = -13.353255319630 - -efcefc- energy = 0.419171182537 - -lambda- energy = 0.002871260687 - -solnrg- energy = -0.416266209022 - -allefc- energy = -0.835437391559 -0.838342365074 - -ecos - energy = 12.936989110608 - Alternative 2 - -atmefc- energy = 12.517817928071 - -elcefc- energy = -13.353255319630 - -solnrg- energy = -0.417718695780 - -allefc- energy = -0.835437391559 - -ecos - energy = 12.935536623851 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7588676890 8.67D-03 2.27D-03 35.5 - Alternative 1 - -atmefc- energy = 12.516966538670 - -elcefc- energy = -13.352255409762 - -efcefc- energy = 0.419095964799 - -lambda- energy = 0.002873657630 - -solnrg- energy = -0.416192906293 - -allefc- energy = -0.835288871092 -0.838191929598 - -ecos - energy = 12.936062503469 - Alternative 2 - -atmefc- energy = 12.516966538670 - -elcefc- energy = -13.352255409762 - -solnrg- energy = -0.417644435546 - -allefc- energy = -0.835288871092 - -ecos - energy = 12.934610974216 - 2 -226.7588743107 4.37D-04 2.57D-04 36.1 - Alternative 1 - -atmefc- energy = 12.516778127028 - -elcefc- energy = -13.352032717543 - -efcefc- energy = 0.419078632539 - -lambda- energy = 0.002874106802 - -solnrg- energy = -0.416175957976 - -allefc- energy = -0.835254590515 -0.838157265078 - -ecos - energy = 12.935856759567 - Alternative 2 - -atmefc- energy = 12.516778127028 - -elcefc- energy = -13.352032717543 - -solnrg- energy = -0.417627295257 - -allefc- energy = -0.835254590515 - -ecos - energy = 12.934405422285 - 3 -226.7588741592 9.99D-05 5.53D-05 36.7 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7588741592 - (electrostatic) solvation energy = 226.7588741592 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758874159206 - One-electron energy = -548.498452494517 - Two-electron energy = 203.939774558999 - Nuclear repulsion energy = 104.865398354027 - COSMO energy = 12.934405422285 - - Time for solution = 1.9s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4056 - 2 -20.4056 - 3 -11.2449 - 4 -11.0914 - 5 -1.2765 - 6 -1.1653 - 7 -0.8644 - 8 -0.6270 - 9 -0.5365 - 10 -0.5341 - 11 -0.4877 - 12 -0.4571 - 13 -0.3422 - 14 -0.3357 - 15 -0.3220 - 16 -0.2135 - 17 0.3348 - 18 0.3538 - 19 0.3797 - 20 0.5382 - 21 0.5481 - 22 0.6076 - 23 0.8516 - 24 0.9226 - 25 0.9353 - 26 0.9366 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.276549D+00 Symmetry=a1 - MO Center= 6.7D-21, -1.9D-17, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.296837 1 O s 20 0.296837 2 O s - 2 0.284484 1 O s 16 0.284484 2 O s - 30 0.239256 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.165261D+00 Symmetry=b2 - MO Center= 9.5D-24, 1.9D-16, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366510 1 O s 20 -0.366510 2 O s - 2 0.326434 1 O s 16 -0.326434 2 O s - 32 -0.225067 3 C py 1 -0.153456 1 O s - 15 0.153456 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.644352D-01 Symmetry=a1 - MO Center= -1.2D-18, 2.0D-17, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323022 4 C s 48 0.317305 4 C s - 33 0.217175 3 C pz 43 -0.179421 4 C s - 30 0.160622 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.269957D-01 Symmetry=a1 - MO Center= -3.5D-20, -1.0D-16, 2.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271761 3 C s 47 -0.219975 4 C pz - 6 -0.211030 1 O s 20 -0.211030 2 O s - 4 0.201554 1 O py 18 -0.201554 2 O py - 48 -0.161275 4 C s 34 0.156909 3 C s - 8 0.153297 1 O py 22 -0.153297 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.364856D-01 Symmetry=a1 - MO Center= -9.5D-20, -1.1D-16, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.329971 3 C pz 4 -0.265576 1 O py - 18 0.265576 2 O py 47 -0.258155 4 C pz - 8 -0.196201 1 O py 22 0.196201 2 O py - 51 -0.152431 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.340956D-01 Symmetry=b2 - MO Center= -1.8D-22, -8.0D-17, 6.0D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.285412 3 C py 46 0.235689 4 C py - 5 -0.226768 1 O pz 19 0.226768 2 O pz - 9 -0.174829 1 O pz 23 0.174829 2 O pz - 4 -0.171493 1 O py 18 -0.171493 2 O py - 50 0.153311 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.876543D-01 Symmetry=b1 - MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324106 1 O px 17 0.324106 2 O px - 31 0.289577 3 C px 7 0.245635 1 O px - 21 0.245635 2 O px 35 0.174779 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.571072D-01 Symmetry=b2 - MO Center= 1.7D-23, 3.5D-17, 8.2D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.313618 4 C py 58 -0.245391 5 H s - 60 0.245391 6 H s 32 -0.216587 3 C py - 4 0.203386 1 O py 18 0.203386 2 O py - 57 -0.201385 5 H s 59 0.201385 6 H s - 8 0.161144 1 O py 22 0.161144 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.421809D-01 Symmetry=a1 - MO Center= 3.2D-18, 2.9D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384536 1 O pz 19 0.384536 2 O pz - 9 0.338744 1 O pz 23 0.338744 2 O pz - 48 -0.272585 4 C s 47 0.231236 4 C pz - 33 -0.197759 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.357349D-01 Symmetry=a2 - MO Center= 2.9D-21, 3.9D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428595 1 O px 17 -0.428595 2 O px - 7 0.391955 1 O px 21 -0.391955 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.220304D-01 Symmetry=b2 - MO Center= 3.9D-23, -4.2D-17, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.315937 1 O py 5 -0.315481 1 O pz - 18 0.315937 2 O py 19 0.315481 2 O pz - 8 0.286073 1 O py 22 0.286073 2 O py - 9 -0.259968 1 O pz 23 0.259968 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.134613D-01 Symmetry=b1 - MO Center= -4.8D-18, -1.8D-16, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.555305 4 C px 45 0.442056 4 C px - 3 -0.189093 1 O px 7 -0.188630 1 O px - 17 -0.189093 2 O px 21 -0.188630 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.347529D-01 Symmetry=a1 - MO Center= 2.6D-18, 2.4D-16, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.965820 4 C s 58 -1.561240 5 H s - 60 -1.561240 6 H s 51 0.956546 4 C pz - 37 0.243271 3 C pz 47 0.190536 4 C pz - 6 0.168594 1 O s 20 0.168594 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.538254D-01 Symmetry=b1 - MO Center= -2.7D-18, -5.2D-17, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912734 3 C px 49 -0.589626 4 C px - 31 0.497059 3 C px 7 -0.407274 1 O px - 21 -0.407274 2 O px 3 -0.233889 1 O px - 17 -0.233889 2 O px 45 -0.166061 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.796687D-01 Symmetry=b2 - MO Center= -1.6D-23, -2.7D-15, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.894663 4 C py 58 1.903145 5 H s - 60 -1.903145 6 H s 36 -0.544051 3 C py - 46 0.328389 4 C py 6 -0.215390 1 O s - 20 0.215390 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.381838D-01 Symmetry=a1 - MO Center= -1.5D-18, -5.8D-16, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.493643 3 C s 51 2.305396 4 C pz - 48 -1.942195 4 C s 6 -0.902392 1 O s - 20 -0.902392 2 O s 37 0.807758 3 C pz - 8 -0.521301 1 O py 22 0.521301 2 O py - 9 -0.349901 1 O pz 23 -0.349901 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.480554D-01 Symmetry=a1 - MO Center= -1.1D-17, 5.8D-16, -3.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.048344 3 C pz 48 -2.546160 4 C s - 51 1.829071 4 C pz 6 1.345399 1 O s - 20 1.345399 2 O s 8 0.836757 1 O py - 22 -0.836757 2 O py 33 0.284587 3 C pz - 30 0.242821 3 C s 34 -0.197705 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.076407D-01 Symmetry=b2 - MO Center= 7.4D-22, -1.1D-15, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.283873 3 C py 6 1.871385 1 O s - 20 -1.871385 2 O s 50 -1.339221 4 C py - 58 -0.814269 5 H s 60 0.814269 6 H s - 9 0.712449 1 O pz 23 -0.712449 2 O pz - 8 0.545065 1 O py 22 0.545065 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.516179D-01 Symmetry=b1 - MO Center= -2.3D-20, 5.1D-18, 4.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.917069 3 C px 31 -0.761124 3 C px - 45 -0.719558 4 C px 49 0.457444 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.225895D-01 Symmetry=a1 - MO Center= 3.7D-17, -1.9D-14, -3.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.396933 3 C pz 48 -1.398563 4 C s - 30 0.832939 3 C s 33 -0.521353 3 C pz - 34 -0.500695 3 C s 6 0.445812 1 O s - 20 0.445812 2 O s 47 0.392423 4 C pz - 51 -0.374840 4 C pz 57 0.288698 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.353152D-01 Symmetry=a1 - MO Center= 6.3D-17, 2.8D-15, 8.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.623424 3 C pz 34 0.879587 3 C s - 51 0.804509 4 C pz 33 -0.689040 3 C pz - 44 -0.676433 4 C s 30 -0.481170 3 C s - 57 -0.449532 5 H s 59 -0.449532 6 H s - 6 0.270603 1 O s 20 0.270603 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.365868D-01 Symmetry=b1 - MO Center= 5.2D-18, 4.1D-18, 8.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.209330 3 C px 49 -1.176143 4 C px - 45 0.851558 4 C px 31 -0.712727 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12515526 - - moments of inertia (a.u.) - ------------------ - 308.001040614002 0.000000000000 0.000000000000 - 0.000000000000 160.825065613365 0.000000000000 - 0.000000000000 0.000000000000 147.175975000637 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.614494 0.000000 -0.073530 - - 2 2 0 0 -21.021665 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -28.474496 0.000000 76.643714 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.267817 0.000000 93.672722 - - - Parallel integral file used 12 records with 0 large values - - Line search: - step= 1.00 grad=-1.6D-05 hess=-5.8D-05 energy= -226.758874 mode=negative - new step= 2.00 predicted energy= -226.759066 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11036016 -0.71658932 - 2 o 8.0000 0.00000000 1.11036016 -0.71658932 - 3 c 6.0000 0.00000000 0.00000000 -0.07133569 - 4 c 6.0000 0.00000000 0.00000000 1.34004292 - 5 h 1.0000 0.00000000 -0.92474599 1.90148556 - 6 h 1.0000 0.00000000 0.92474599 1.90148556 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 104.8910036075 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0948919125 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 4 - - Symmetry unique atoms - - 1 3 4 5 - - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09827646 -1.35415747 1.720 - 2 0.00000000 2.09827646 -1.35415747 1.720 - 3 0.00000000 0.00000000 -0.13480490 2.000 - 4 0.00000000 0.00000000 2.53231394 2.000 - 5 0.00000000 -1.74751653 3.59328669 1.300 - 6 0.00000000 1.74751653 3.59328669 1.300 - number of -cosmo- surface points = 2301 - molecular surface = 88.368 angstrom**2 - molecular volume = 68.584 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 36.8s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 36.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.516424074974 - -elcefc- energy = -13.351596200675 - -efcefc- energy = 0.419030609531 - -lambda- energy = 0.002875605040 - -solnrg- energy = -0.416141516171 - -allefc- energy = -0.835172125701 -0.838061219061 - -ecos - energy = 12.935454684505 - Alternative 2 - -atmefc- energy = 12.516424074974 - -elcefc- energy = -13.351596200675 - -solnrg- energy = -0.417586062851 - -allefc- energy = -0.835172125701 - -ecos - energy = 12.934010137825 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7588424884 8.72D-03 2.28D-03 37.5 - Alternative 1 - -atmefc- energy = 12.515371968022 - -elcefc- energy = -13.350369932711 - -efcefc- energy = 0.418942454916 - -lambda- energy = 0.002878474644 - -solnrg- energy = -0.416055509773 - -allefc- energy = -0.834997964689 -0.837884909833 - -ecos - energy = 12.934314422938 - Alternative 2 - -atmefc- energy = 12.515371968022 - -elcefc- energy = -13.350369932711 - -solnrg- energy = -0.417498982345 - -allefc- energy = -0.834997964689 - -ecos - energy = 12.932870950367 - 2 -226.7588492485 4.92D-04 2.85D-04 38.0 - Alternative 1 - -atmefc- energy = 12.515151462283 - -elcefc- energy = -13.350110435940 - -efcefc- energy = 0.418922744837 - -lambda- energy = 0.002879005363 - -solnrg- energy = -0.416036228820 - -allefc- energy = -0.834958973657 -0.837845489674 - -ecos - energy = 12.934074207120 - Alternative 2 - -atmefc- energy = 12.515151462283 - -elcefc- energy = -13.350110435940 - -solnrg- energy = -0.417479486828 - -allefc- energy = -0.834958973657 - -ecos - energy = 12.932630949111 - 3 -226.7588490849 1.13D-04 6.20D-05 38.6 - Alternative 1 - -atmefc- energy = 12.515101859268 - -elcefc- energy = -13.350052013354 - -efcefc- energy = 0.418918287529 - -lambda- energy = 0.002879130302 - -solnrg- energy = -0.416031866557 - -allefc- energy = -0.834950154086 -0.837836575059 - -ecos - energy = 12.934020146798 - Alternative 2 - -atmefc- energy = 12.515101859268 - -elcefc- energy = -13.350052013354 - -solnrg- energy = -0.417475077043 - -allefc- energy = -0.834950154086 - -ecos - energy = 12.932576936311 - 4 -226.7588490399 2.56D-05 1.51D-05 39.2 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7588490399 - (electrostatic) solvation energy = 226.7588490399 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758849039936 - One-electron energy = -548.539886027027 - Two-electron energy = 203.957456443303 - Nuclear repulsion energy = 104.891003607477 - COSMO energy = 12.932576936311 - - Time for solution = 2.4s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4059 - 2 -20.4058 - 3 -11.2451 - 4 -11.0911 - 5 -1.2776 - 6 -1.1662 - 7 -0.8635 - 8 -0.6271 - 9 -0.5368 - 10 -0.5342 - 11 -0.4882 - 12 -0.4574 - 13 -0.3420 - 14 -0.3360 - 15 -0.3224 - 16 -0.2130 - 17 0.3348 - 18 0.3541 - 19 0.3800 - 20 0.5380 - 21 0.5479 - 22 0.6079 - 23 0.8518 - 24 0.9235 - 25 0.9350 - 26 0.9363 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.277628D+00 Symmetry=a1 - MO Center= 1.2D-20, 3.3D-17, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.296516 1 O s 20 0.296516 2 O s - 2 0.284506 1 O s 16 0.284506 2 O s - 30 0.239531 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.166237D+00 Symmetry=b2 - MO Center= 1.7D-23, 1.5D-16, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366126 1 O s 20 -0.366126 2 O s - 2 0.326360 1 O s 16 -0.326360 2 O s - 32 -0.225837 3 C py 1 -0.153432 1 O s - 15 0.153432 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.635044D-01 Symmetry=a1 - MO Center= 1.3D-33, 4.6D-18, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323021 4 C s 48 0.317556 4 C s - 33 0.216607 3 C pz 43 -0.179414 4 C s - 30 0.160064 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.271071D-01 Symmetry=a1 - MO Center= -9.6D-21, -2.7D-17, 2.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271819 3 C s 47 -0.218582 4 C pz - 6 -0.211762 1 O s 20 -0.211762 2 O s - 4 0.202688 1 O py 18 -0.202688 2 O py - 48 -0.160539 4 C s 34 0.156311 3 C s - 8 0.154040 1 O py 22 -0.154040 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.368327D-01 Symmetry=a1 - MO Center= 1.5D-34, -7.8D-17, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.329635 3 C pz 4 -0.264917 1 O py - 18 0.264917 2 O py 47 -0.258058 4 C pz - 8 -0.195507 1 O py 22 0.195507 2 O py - 51 -0.152042 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.341856D-01 Symmetry=b2 - MO Center= -1.2D-22, -1.2D-16, 4.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.287055 3 C py 46 0.232867 4 C py - 5 -0.227878 1 O pz 19 0.227878 2 O pz - 9 -0.175633 1 O pz 23 0.175633 2 O pz - 4 -0.173472 1 O py 18 -0.173472 2 O py - 50 0.152135 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.882152D-01 Symmetry=b1 - MO Center= -5.7D-17, -3.0D-16, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324389 1 O px 17 0.324389 2 O px - 31 0.289740 3 C px 7 0.245697 1 O px - 21 0.245697 2 O px 35 0.174496 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.573889D-01 Symmetry=b2 - MO Center= 1.7D-23, -3.2D-17, 8.3D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.315416 4 C py 58 -0.246345 5 H s - 60 0.246345 6 H s 32 -0.214351 3 C py - 4 0.202418 1 O py 18 0.202418 2 O py - 57 -0.202320 5 H s 59 0.202320 6 H s - 8 0.160270 1 O py 22 0.160270 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.420035D-01 Symmetry=a1 - MO Center= 3.3D-18, -1.6D-17, -3.7D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384216 1 O pz 19 0.384216 2 O pz - 9 0.338461 1 O pz 23 0.338461 2 O pz - 48 -0.272831 4 C s 47 0.232329 4 C pz - 33 -0.198264 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.360252D-01 Symmetry=a2 - MO Center= 3.0D-21, 3.2D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428639 1 O px 17 -0.428639 2 O px - 7 0.391886 1 O px 21 -0.391886 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.224424D-01 Symmetry=b2 - MO Center= 3.5D-23, 1.3D-16, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.315496 1 O py 5 -0.315898 1 O pz - 18 0.315496 2 O py 19 0.315898 2 O pz - 8 0.285502 1 O py 22 0.285502 2 O py - 9 -0.260335 1 O pz 23 0.260335 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.130278D-01 Symmetry=b1 - MO Center= -6.2D-18, -1.2D-16, 9.5D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.556446 4 C px 45 0.442385 4 C px - 3 -0.188137 1 O px 7 -0.187738 1 O px - 17 -0.188137 2 O px 21 -0.187738 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.348475D-01 Symmetry=a1 - MO Center= 2.6D-18, 6.5D-17, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.968560 4 C s 58 -1.561928 5 H s - 60 -1.561928 6 H s 51 0.956558 4 C pz - 37 0.243117 3 C pz 47 0.190199 4 C pz - 6 0.169474 1 O s 20 0.169474 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.540711D-01 Symmetry=b1 - MO Center= -2.7D-18, -8.7D-17, 9.5D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912913 3 C px 49 -0.587002 4 C px - 31 0.497166 3 C px 7 -0.408451 1 O px - 21 -0.408451 2 O px 3 -0.234446 1 O px - 17 -0.234446 2 O px 45 -0.165600 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.800089D-01 Symmetry=b2 - MO Center= -2.1D-23, 1.2D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 58 1.903122 5 H s 60 -1.903122 6 H s - 50 1.893584 4 C py 36 -0.544367 3 C py - 46 0.328514 4 C py 6 -0.216414 1 O s - 20 0.216414 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.380269D-01 Symmetry=a1 - MO Center= -1.6D-18, -4.4D-16, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.485977 3 C s 51 2.294890 4 C pz - 48 -1.919950 4 C s 6 -0.909170 1 O s - 20 -0.909170 2 O s 37 0.794243 3 C pz - 8 -0.524149 1 O py 22 0.524149 2 O py - 9 -0.349406 1 O pz 23 -0.349406 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.479366D-01 Symmetry=a1 - MO Center= -1.0D-17, -2.6D-18, -3.7D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.047317 3 C pz 48 -2.537184 4 C s - 51 1.828754 4 C pz 6 1.345687 1 O s - 20 1.345687 2 O s 8 0.835806 1 O py - 22 -0.835806 2 O py 33 0.284886 3 C pz - 30 0.242496 3 C s 34 -0.203798 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.078880D-01 Symmetry=b2 - MO Center= 7.4D-22, -4.2D-17, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.288610 3 C py 6 1.877270 1 O s - 20 -1.877270 2 O s 50 -1.332959 4 C py - 58 -0.811353 5 H s 60 0.811353 6 H s - 9 0.712373 1 O pz 23 -0.712373 2 O pz - 8 0.545362 1 O py 22 0.545362 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.517998D-01 Symmetry=b1 - MO Center= -2.1D-20, -8.9D-19, 4.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.923138 3 C px 31 -0.765172 3 C px - 45 -0.715308 4 C px 49 0.451435 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.235315D-01 Symmetry=a1 - MO Center= 3.6D-17, -1.9D-14, 1.4D-02, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -1.398501 4 C s 37 1.349895 3 C pz - 30 0.840700 3 C s 34 -0.520621 3 C s - 33 -0.501360 3 C pz 6 0.435971 1 O s - 20 0.435971 2 O s 51 -0.402872 4 C pz - 47 0.400846 4 C pz 57 0.300555 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.350088D-01 Symmetry=a1 - MO Center= 6.4D-17, 2.4D-15, 8.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.643310 3 C pz 34 0.866737 3 C s - 51 0.807281 4 C pz 33 -0.710511 3 C pz - 44 -0.659670 4 C s 30 -0.449316 3 C s - 57 -0.442969 5 H s 59 -0.442969 6 H s - 6 0.275508 1 O s 20 0.275508 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.363005D-01 Symmetry=b1 - MO Center= 5.4D-18, -2.7D-18, 8.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.203558 3 C px 49 -1.177618 4 C px - 45 0.855415 4 C px 31 -0.707881 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12595945 - - moments of inertia (a.u.) - ------------------ - 307.934761540754 0.000000000000 0.000000000000 - 0.000000000000 160.935710615701 0.000000000000 - 0.000000000000 0.000000000000 146.999050925054 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.24 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.85 2.00 0.61 2.03 0.64 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.599734 0.000000 -0.094892 - - 2 2 0 0 -21.026835 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -28.457335 0.000000 76.551853 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.293929 0.000000 93.748015 - - - Parallel integral file used 12 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - GEPOL cavity - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 -2.098276 -1.354157 0.000000 0.001520 0.001040 - 2 o 0.000000 2.098276 -1.354157 0.000000 -0.001520 0.001040 - 3 c 0.000000 0.000000 -0.134805 0.000000 0.000000 -0.003553 - 4 c 0.000000 0.000000 2.532314 0.000000 0.000000 0.001311 - 5 h 0.000000 -1.747517 3.593287 0.000000 0.000202 0.000081 - 6 h 0.000000 1.747517 3.593287 0.000000 -0.000202 0.000081 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.12 | 0.17 | - ---------------------------------------- - | WALL | 0.12 | 0.17 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -226.75884904 -5.0D-05 0.00184 0.00077 0.00256 0.00790 39.5 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28423 -0.00184 - 2 Stretch 2 3 1.28423 -0.00184 - 3 Stretch 3 4 1.41138 0.00147 - 4 Stretch 4 5 1.08184 -0.00013 - 5 Stretch 4 6 1.08184 -0.00013 - 6 Bend 1 3 2 119.67646 0.00012 - 7 Bend 1 3 4 120.16177 -0.00006 - 8 Bend 2 3 4 120.16177 -0.00006 - 9 Bend 3 4 5 121.26327 0.00006 - 10 Bend 3 4 6 121.26327 0.00006 - 11 Bend 5 4 6 117.47347 -0.00013 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10075472 -1.35335862 1.720 - 2 0.00000000 2.10075472 -1.35335862 1.720 - 3 0.00000000 0.00000000 -0.13112121 2.000 - 4 0.00000000 0.00000000 2.53140488 2.000 - 5 0.00000000 -1.74850984 3.59110052 1.300 - 6 0.00000000 1.74850984 3.59110052 1.300 - number of -cosmo- surface points = 2301 - molecular surface = 88.367 angstrom**2 - molecular volume = 68.587 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 39.6s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 39.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.514459738948 - -elcefc- energy = -13.349439997521 - -efcefc- energy = 0.418931905067 - -lambda- energy = 0.002878675957 - -solnrg- energy = -0.416048353506 - -allefc- energy = -0.834980258573 -0.837863810134 - -ecos - energy = 12.933391644015 - Alternative 2 - -atmefc- energy = 12.514459738948 - -elcefc- energy = -13.349439997521 - -solnrg- energy = -0.417490129286 - -allefc- energy = -0.834980258573 - -ecos - energy = 12.931949868234 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7588494813 9.33D-03 2.37D-03 40.2 - Alternative 1 - -atmefc- energy = 12.515532672623 - -elcefc- energy = -13.350688275310 - -efcefc- energy = 0.419020651556 - -lambda- energy = 0.002875909485 - -solnrg- energy = -0.416134951131 - -allefc- energy = -0.835155602687 -0.838041303112 - -ecos - energy = 12.934553324179 - Alternative 2 - -atmefc- energy = 12.515532672623 - -elcefc- energy = -13.350688275310 - -solnrg- energy = -0.417577801343 - -allefc- energy = -0.835155602687 - -ecos - energy = 12.933110473966 - 2 -226.7588593714 5.04D-04 2.92D-04 40.8 - Alternative 1 - -atmefc- energy = 12.515755841760 - -elcefc- energy = -13.350951231191 - -efcefc- energy = 0.419040763272 - -lambda- energy = 0.002875377595 - -solnrg- energy = -0.416154626159 - -allefc- energy = -0.835195389432 -0.838081526544 - -ecos - energy = 12.934796605032 - Alternative 2 - -atmefc- energy = 12.515755841760 - -elcefc- energy = -13.350951231191 - -solnrg- energy = -0.417597694716 - -allefc- energy = -0.835195389432 - -ecos - energy = 12.933353536475 - 3 -226.7588596427 1.15D-04 6.32D-05 41.4 - Alternative 1 - -atmefc- energy = 12.515806095601 - -elcefc- energy = -13.351010515956 - -efcefc- energy = 0.419045327267 - -lambda- energy = 0.002875251248 - -solnrg- energy = -0.416159093088 - -allefc- energy = -0.835204420355 -0.838090654534 - -ecos - energy = 12.934851422868 - Alternative 2 - -atmefc- energy = 12.515806095601 - -elcefc- energy = -13.351010515956 - -solnrg- energy = -0.417602210177 - -allefc- energy = -0.835204420355 - -ecos - energy = 12.933408305778 - 4 -226.7588596939 2.61D-05 1.54D-05 42.0 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7588596939 - (electrostatic) solvation energy = 226.7588596939 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758859693890 - One-electron energy = -548.454047454697 - Two-electron energy = 203.917629820738 - Nuclear repulsion energy = 104.844149634291 - COSMO energy = 12.933408305778 - - Time for solution = 2.4s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4057 - 2 -20.4057 - 3 -11.2450 - 4 -11.0914 - 5 -1.2763 - 6 -1.1652 - 7 -0.8644 - 8 -0.6270 - 9 -0.5364 - 10 -0.5341 - 11 -0.4875 - 12 -0.4571 - 13 -0.3421 - 14 -0.3358 - 15 -0.3221 - 16 -0.2135 - 17 0.3348 - 18 0.3536 - 19 0.3797 - 20 0.5381 - 21 0.5480 - 22 0.6077 - 23 0.8517 - 24 0.9222 - 25 0.9353 - 26 0.9366 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.276311D+00 Symmetry=a1 - MO Center= 1.3D-20, 1.6D-16, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.296957 1 O s 20 0.296957 2 O s - 2 0.284504 1 O s 16 0.284504 2 O s - 30 0.239198 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.165230D+00 Symmetry=b2 - MO Center= 9.9D-24, 1.5D-17, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366578 1 O s 20 -0.366578 2 O s - 2 0.326443 1 O s 16 -0.326443 2 O s - 32 -0.224935 3 C py 1 -0.153454 1 O s - 15 0.153454 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.644150D-01 Symmetry=a1 - MO Center= -1.3D-21, -1.3D-18, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323021 4 C s 48 0.317276 4 C s - 33 0.217102 3 C pz 43 -0.179413 4 C s - 30 0.160645 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.270211D-01 Symmetry=a1 - MO Center= 7.5D-21, -1.5D-16, 2.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271815 3 C s 47 -0.219992 4 C pz - 6 -0.211049 1 O s 20 -0.211049 2 O s - 4 0.201560 1 O py 18 -0.201560 2 O py - 48 -0.161201 4 C s 34 0.157089 3 C s - 8 0.153279 1 O py 22 -0.153279 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.363818D-01 Symmetry=a1 - MO Center= 8.8D-20, -4.8D-17, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.330022 3 C pz 4 -0.265497 1 O py - 18 0.265497 2 O py 47 -0.258173 4 C pz - 8 -0.196156 1 O py 22 0.196156 2 O py - 51 -0.152415 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.340812D-01 Symmetry=b2 - MO Center= -1.9D-22, -1.5D-16, 6.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.285352 3 C py 46 0.235790 4 C py - 5 -0.226653 1 O pz 19 0.226653 2 O pz - 9 -0.174767 1 O pz 23 0.174767 2 O pz - 4 -0.171521 1 O py 18 -0.171521 2 O py - 50 0.153326 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.875396D-01 Symmetry=b1 - MO Center= -5.7D-17, -3.1D-16, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324118 1 O px 17 0.324118 2 O px - 31 0.289512 3 C px 7 0.245675 1 O px - 21 0.245675 2 O px 35 0.174847 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.570964D-01 Symmetry=b2 - MO Center= 5.5D-33, -2.8D-17, 8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.313526 4 C py 58 -0.245377 5 H s - 60 0.245377 6 H s 32 -0.216695 3 C py - 4 0.203546 1 O py 18 0.203546 2 O py - 57 -0.201339 5 H s 59 0.201339 6 H s - 8 0.161289 1 O py 22 0.161289 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.421273D-01 Symmetry=a1 - MO Center= 3.3D-18, -2.5D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384607 1 O pz 19 0.384607 2 O pz - 9 0.338791 1 O pz 23 0.338791 2 O pz - 48 -0.272656 4 C s 47 0.231197 4 C pz - 33 -0.197755 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.357880D-01 Symmetry=a2 - MO Center= 2.9D-21, 2.7D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428581 1 O px 17 -0.428581 2 O px - 7 0.391929 1 O px 21 -0.391929 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.221423D-01 Symmetry=b2 - MO Center= 4.8D-23, 2.8D-16, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.315665 1 O py 5 -0.315662 1 O pz - 18 0.315665 2 O py 19 0.315662 2 O pz - 8 0.285810 1 O py 22 0.285810 2 O py - 9 -0.260145 1 O pz 23 0.260145 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.134604D-01 Symmetry=b1 - MO Center= -6.0D-18, -8.4D-17, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.555275 4 C px 45 0.442022 4 C px - 3 -0.189160 1 O px 7 -0.188670 1 O px - 17 -0.189160 2 O px 21 -0.188670 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.347628D-01 Symmetry=a1 - MO Center= 2.6D-18, -4.2D-17, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.966163 4 C s 58 -1.561232 5 H s - 60 -1.561232 6 H s 51 0.956302 4 C pz - 37 0.242863 3 C pz 47 0.190562 4 C pz - 6 0.168408 1 O s 20 0.168408 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.536343D-01 Symmetry=b1 - MO Center= -2.7D-18, -4.8D-17, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912309 3 C px 49 -0.589497 4 C px - 31 0.497055 3 C px 7 -0.406987 1 O px - 21 -0.406987 2 O px 3 -0.233864 1 O px - 17 -0.233864 2 O px 45 -0.166110 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.796744D-01 Symmetry=b2 - MO Center= -1.6D-23, 9.2D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.894708 4 C py 58 1.903198 5 H s - 60 -1.903198 6 H s 36 -0.544128 3 C py - 46 0.328407 4 C py 6 -0.215373 1 O s - 20 0.215373 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.381127D-01 Symmetry=a1 - MO Center= -1.6D-18, 1.1D-16, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.491530 3 C s 51 2.302273 4 C pz - 48 -1.938591 4 C s 6 -0.902973 1 O s - 20 -0.902973 2 O s 37 0.804806 3 C pz - 8 -0.522501 1 O py 22 0.522501 2 O py - 9 -0.349354 1 O pz 23 -0.349354 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.480108D-01 Symmetry=a1 - MO Center= -1.1D-17, -1.1D-15, -3.5D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.045169 3 C pz 48 -2.546394 4 C s - 51 1.831348 4 C pz 6 1.340903 1 O s - 20 1.340903 2 O s 8 0.835152 1 O py - 22 -0.835152 2 O py 33 0.284997 3 C pz - 30 0.242455 3 C s 44 0.193131 4 C s - - Vector 22 Occ=0.000000D+00 E= 6.076913D-01 Symmetry=b2 - MO Center= 5.0D-22, 1.4D-15, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.284217 3 C py 6 1.871325 1 O s - 20 -1.871325 2 O s 50 -1.339258 4 C py - 58 -0.814304 5 H s 60 0.814304 6 H s - 9 0.712073 1 O pz 23 -0.712073 2 O pz - 8 0.545965 1 O py 22 0.545965 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.516520D-01 Symmetry=b1 - MO Center= -3.5D-21, -4.0D-18, 4.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.916655 3 C px 31 -0.761037 3 C px - 45 -0.719745 4 C px 49 0.457795 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.222213D-01 Symmetry=a1 - MO Center= 3.7D-17, -1.9D-14, -4.5D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.402108 3 C pz 48 -1.395007 4 C s - 30 0.832313 3 C s 33 -0.525708 3 C pz - 34 -0.501663 3 C s 6 0.447233 1 O s - 20 0.447233 2 O s 47 0.389886 4 C pz - 51 -0.371468 4 C pz 57 0.286266 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.352964D-01 Symmetry=a1 - MO Center= 6.3D-17, 2.6D-15, 8.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.615294 3 C pz 34 0.881783 3 C s - 51 0.805752 4 C pz 33 -0.686707 3 C pz - 44 -0.677146 4 C s 30 -0.485187 3 C s - 57 -0.450900 5 H s 59 -0.450900 6 H s - 6 0.267677 1 O s 20 0.267677 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.365950D-01 Symmetry=b1 - MO Center= 5.2D-18, -1.6D-17, 8.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.209396 3 C px 49 -1.175931 4 C px - 45 0.851410 4 C px 31 -0.712976 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12502084 - - moments of inertia (a.u.) - ------------------ - 308.120477515338 0.000000000000 0.000000000000 - 0.000000000000 160.781531655618 0.000000000000 - 0.000000000000 0.000000000000 147.338945859720 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.613765 0.000000 -0.069835 - - 2 2 0 0 -21.022391 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -28.483159 0.000000 76.725299 - 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.266188 0.000000 93.648499 - - - Parallel integral file used 12 records with 0 large values - - Line search: - step= 1.00 grad=-2.1D-05 hess= 1.0D-05 energy= -226.758860 mode=accept - new step= 1.00 predicted energy= -226.758860 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11167160 -0.71616659 - 2 o 8.0000 0.00000000 1.11167160 -0.71616659 - 3 c 6.0000 0.00000000 0.00000000 -0.06938636 - 4 c 6.0000 0.00000000 0.00000000 1.33956187 - 5 h 1.0000 0.00000000 -0.92527163 1.90032869 - 6 h 1.0000 0.00000000 0.92527163 1.90032869 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 104.8441496343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0698347950 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 4 - - Symmetry unique atoms - - 1 3 4 5 - - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10075472 -1.35335862 1.720 - 2 0.00000000 2.10075472 -1.35335862 1.720 - 3 0.00000000 0.00000000 -0.13112121 2.000 - 4 0.00000000 0.00000000 2.53140488 2.000 - 5 0.00000000 -1.74850984 3.59110052 1.300 - 6 0.00000000 1.74850984 3.59110052 1.300 - number of -cosmo- surface points = 2301 - molecular surface = 88.367 angstrom**2 - molecular volume = 68.587 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - The SCF is already converged - - Total SCF energy = -226.758859693890 - - NWChem Gradients Module - ----------------------- - - - GEPOL cavity - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 -2.100755 -1.353359 0.000000 -0.000207 0.000082 - 2 o 0.000000 2.100755 -1.353359 0.000000 0.000207 0.000082 - 3 c 0.000000 0.000000 -0.131121 0.000000 0.000000 -0.000142 - 4 c 0.000000 0.000000 2.531405 0.000000 0.000000 -0.000023 - 5 h 0.000000 -1.748510 3.591101 0.000000 0.000017 0.000001 - 6 h 0.000000 1.748510 3.591101 0.000000 -0.000017 0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.12 | 0.17 | - ---------------------------------------- - | WALL | 0.12 | 0.17 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -226.75885969 -1.1D-05 0.00015 0.00007 0.00148 0.00368 42.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28613 0.00014 - 2 Stretch 2 3 1.28613 0.00014 - 3 Stretch 3 4 1.40895 -0.00002 - 4 Stretch 4 5 1.08194 -0.00001 - 5 Stretch 4 6 1.08194 -0.00001 - 6 Bend 1 3 2 119.61756 0.00015 - 7 Bend 1 3 4 120.19122 -0.00008 - 8 Bend 2 3 4 120.19122 -0.00008 - 9 Bend 3 4 5 121.21823 0.00000 - 10 Bend 3 4 6 121.21823 0.00000 - 11 Bend 5 4 6 117.56354 -0.00001 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09984234 -1.35396878 1.720 - 2 0.00000000 2.09984234 -1.35396878 1.720 - 3 0.00000000 0.00000000 -0.13060722 2.000 - 4 0.00000000 0.00000000 2.53170897 2.000 - 5 0.00000000 -1.74864056 3.59130164 1.300 - 6 0.00000000 1.74864056 3.59130164 1.300 - number of -cosmo- surface points = 2303 - molecular surface = 88.447 angstrom**2 - molecular volume = 68.636 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 42.3s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 42.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.516480090066 - -elcefc- energy = -13.351724047331 - -efcefc- energy = 0.419073080382 - -lambda- energy = 0.002874238895 - -solnrg- energy = -0.416170876883 - -allefc- energy = -0.835243957265 -0.838146160763 - -ecos - energy = 12.935553170447 - Alternative 2 - -atmefc- energy = 12.516480090066 - -elcefc- energy = -13.351724047331 - -solnrg- energy = -0.417621978632 - -allefc- energy = -0.835243957265 - -ecos - energy = 12.934102068698 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7588732694 1.98D-03 6.33D-04 43.0 - Alternative 1 - -atmefc- energy = 12.516543319545 - -elcefc- energy = -13.351798134099 - -efcefc- energy = 0.419078573748 - -lambda- energy = 0.002873942699 - -solnrg- energy = -0.416176240806 - -allefc- energy = -0.835254814555 -0.838157147496 - -ecos - energy = 12.935621893293 - Alternative 2 - -atmefc- energy = 12.516543319545 - -elcefc- energy = -13.351798134099 - -solnrg- energy = -0.417627407277 - -allefc- energy = -0.835254814555 - -ecos - energy = 12.934170726822 - 2 -226.7588736622 2.47D-05 1.12D-05 43.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7588736622 - (electrostatic) solvation energy = 226.7588736622 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758873662198 - One-electron energy = -548.473663044305 - Two-electron energy = 203.927556466146 - Nuclear repulsion energy = 104.853062189139 - COSMO energy = 12.934170726822 - - Time for solution = 1.3s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4057 - 2 -20.4056 - 3 -11.2449 - 4 -11.0914 - 5 -1.2764 - 6 -1.1652 - 7 -0.8645 - 8 -0.6270 - 9 -0.5364 - 10 -0.5341 - 11 -0.4876 - 12 -0.4571 - 13 -0.3422 - 14 -0.3357 - 15 -0.3220 - 16 -0.2135 - 17 0.3347 - 18 0.3537 - 19 0.3796 - 20 0.5381 - 21 0.5481 - 22 0.6076 - 23 0.8516 - 24 0.9224 - 25 0.9353 - 26 0.9366 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.276398D+00 Symmetry=a1 - MO Center= 6.5D-21, 1.7D-16, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.296903 1 O s 20 0.296903 2 O s - 2 0.284494 1 O s 16 0.284494 2 O s - 30 0.239205 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.165151D+00 Symmetry=b2 - MO Center= 8.7D-24, -4.4D-17, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366571 1 O s 20 -0.366571 2 O s - 2 0.326450 1 O s 16 -0.326450 2 O s - 32 -0.224946 3 C py 1 -0.153460 1 O s - 15 0.153460 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.644887D-01 Symmetry=a1 - MO Center= -1.1D-21, -2.3D-17, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323022 4 C s 48 0.317296 4 C s - 33 0.217163 3 C pz 43 -0.179417 4 C s - 30 0.160684 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.269980D-01 Symmetry=a1 - MO Center= 1.4D-33, -7.9D-17, 2.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271791 3 C s 47 -0.220042 4 C pz - 6 -0.210985 1 O s 20 -0.210985 2 O s - 4 0.201466 1 O py 18 -0.201466 2 O py - 48 -0.161312 4 C s 34 0.157013 3 C s - 8 0.153232 1 O py 22 -0.153232 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.364275D-01 Symmetry=a1 - MO Center= 9.7D-20, -3.4D-17, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.330007 3 C pz 4 -0.265612 1 O py - 18 0.265612 2 O py 47 -0.258167 4 C pz - 8 -0.196249 1 O py 22 0.196249 2 O py - 51 -0.152480 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.340748D-01 Symmetry=b2 - MO Center= -1.9D-22, -2.7D-17, 6.2D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.285263 3 C py 46 0.235962 4 C py - 5 -0.226655 1 O pz 19 0.226655 2 O pz - 9 -0.174747 1 O pz 23 0.174747 2 O pz - 4 -0.171296 1 O py 18 -0.171296 2 O py - 50 0.153402 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.875706D-01 Symmetry=b1 - MO Center= 1.2D-18, 4.6D-17, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324096 1 O px 17 0.324096 2 O px - 31 0.289538 3 C px 7 0.245652 1 O px - 21 0.245652 2 O px 35 0.174829 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.570884D-01 Symmetry=b2 - MO Center= 4.9D-24, 1.8D-17, 8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.313442 4 C py 58 -0.245304 5 H s - 60 0.245304 6 H s 32 -0.216814 3 C py - 4 0.203456 1 O py 18 0.203456 2 O py - 57 -0.201294 5 H s 59 0.201294 6 H s - 8 0.161206 1 O py 22 0.161206 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.422055D-01 Symmetry=a1 - MO Center= 3.0D-20, 3.8D-17, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384556 1 O pz 19 0.384556 2 O pz - 9 0.338762 1 O pz 23 0.338762 2 O pz - 48 -0.272534 4 C s 47 0.231144 4 C pz - 33 -0.197716 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.357195D-01 Symmetry=a2 - MO Center= 2.9D-21, 4.1D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428591 1 O px 17 -0.428591 2 O px - 7 0.391958 1 O px 21 -0.391958 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.220204D-01 Symmetry=b2 - MO Center= 4.4D-23, 3.5D-17, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.315989 1 O py 5 -0.315433 1 O pz - 18 0.315989 2 O py 19 0.315433 2 O pz - 8 0.286128 1 O py 22 0.286128 2 O py - 9 -0.259918 1 O pz 23 0.259918 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.135077D-01 Symmetry=b1 - MO Center= -6.0D-18, -1.5D-16, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.555234 4 C px 45 0.442033 4 C px - 3 -0.189146 1 O px 7 -0.188669 1 O px - 17 -0.189146 2 O px 21 -0.188669 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.347327D-01 Symmetry=a1 - MO Center= 4.2D-21, -1.2D-16, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.965700 4 C s 58 -1.561095 5 H s - 60 -1.561095 6 H s 51 0.956311 4 C pz - 37 0.243108 3 C pz 47 0.190533 4 C pz - 6 0.168437 1 O s 20 0.168437 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.537146D-01 Symmetry=b1 - MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912501 3 C px 49 -0.589647 4 C px - 31 0.497057 3 C px 7 -0.407088 1 O px - 21 -0.407088 2 O px 3 -0.233847 1 O px - 17 -0.233847 2 O px 45 -0.166131 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.796320D-01 Symmetry=b2 - MO Center= -1.6D-23, -3.9D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.894558 4 C py 58 1.903033 5 H s - 60 -1.903033 6 H s 36 -0.543632 3 C py - 46 0.328369 4 C py 6 -0.215111 1 O s - 20 0.215111 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.381297D-01 Symmetry=a1 - MO Center= 6.5D-20, -2.1D-16, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.492130 3 C s 51 2.305055 4 C pz - 48 -1.942351 4 C s 6 -0.901618 1 O s - 20 -0.901618 2 O s 37 0.807973 3 C pz - 8 -0.521095 1 O py 22 0.521095 2 O py - 9 -0.349887 1 O pz 23 -0.349887 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.480766D-01 Symmetry=a1 - MO Center= -3.5D-20, 1.7D-16, -3.7D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.047858 3 C pz 48 -2.546187 4 C s - 51 1.829204 4 C pz 6 1.344783 1 O s - 20 1.344783 2 O s 8 0.836671 1 O py - 22 -0.836671 2 O py 33 0.284672 3 C pz - 30 0.242864 3 C s 34 -0.196686 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.075732D-01 Symmetry=b2 - MO Center= 6.2D-22, -8.7D-17, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.282278 3 C py 6 1.870088 1 O s - 20 -1.870088 2 O s 50 -1.339315 4 C py - 58 -0.814514 5 H s 60 0.814514 6 H s - 9 0.712325 1 O pz 23 -0.712325 2 O pz - 8 0.545001 1 O py 22 0.545001 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.516144D-01 Symmetry=b1 - MO Center= -6.5D-21, -7.1D-19, 4.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.916433 3 C px 31 -0.760828 3 C px - 45 -0.719947 4 C px 49 0.458028 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.223959D-01 Symmetry=a1 - MO Center= -9.4D-18, -1.9D-14, -3.6D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.396586 3 C pz 48 -1.397414 4 C s - 30 0.833761 3 C s 33 -0.521625 3 C pz - 34 -0.503445 3 C s 6 0.446434 1 O s - 20 0.446434 2 O s 47 0.391761 4 C pz - 51 -0.374744 4 C pz 57 0.288581 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.353230D-01 Symmetry=a1 - MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.623540 3 C pz 34 0.878638 3 C s - 51 0.803659 4 C pz 33 -0.688774 3 C pz - 44 -0.676860 4 C s 30 -0.481373 3 C s - 57 -0.449528 5 H s 59 -0.449528 6 H s - 6 0.270941 1 O s 20 0.270941 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.366018D-01 Symmetry=b1 - MO Center= 5.2D-18, 1.9D-18, 8.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.209749 3 C px 49 -1.175941 4 C px - 45 0.851215 4 C px 31 -0.713146 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12518111 - - moments of inertia (a.u.) - ------------------ - 308.069088894248 0.000000000000 0.000000000000 - 0.000000000000 160.851823421112 0.000000000000 - 0.000000000000 0.000000000000 147.217265473136 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.615649 0.000000 -0.074287 - - 2 2 0 0 -21.021913 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.477089 0.000000 76.664893 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.268184 0.000000 93.686250 - - - Parallel integral file used 13 records with 0 large values - - Line search: - step= 1.00 grad=-5.6D-07 hess=-1.3D-05 energy= -226.758874 mode=negative - new step= 2.00 predicted energy= -226.758914 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11070567 -0.71681213 - 2 o 8.0000 0.00000000 1.11070567 -0.71681213 - 3 c 6.0000 0.00000000 0.00000000 -0.06884249 - 4 c 6.0000 0.00000000 0.00000000 1.33988360 - 5 h 1.0000 0.00000000 -0.92540997 1.90054143 - 6 h 1.0000 0.00000000 0.92540997 1.90054143 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 104.8619892245 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0787345802 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 4 - - Symmetry unique atoms - - 1 3 4 5 - - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09892937 -1.35457851 1.720 - 2 0.00000000 2.09892937 -1.35457851 1.720 - 3 0.00000000 0.00000000 -0.13009345 2.000 - 4 0.00000000 0.00000000 2.53201286 2.000 - 5 0.00000000 -1.74877127 3.59150254 1.300 - 6 0.00000000 1.74877127 3.59150254 1.300 - number of -cosmo- surface points = 2303 - molecular surface = 88.448 angstrom**2 - molecular volume = 68.635 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -18547,11 +13864,11 @@ GEPOL cavity Orbital symmetries: 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 + 6 b2 7 a1 8 a1 9 b2 10 a1 11 b1 12 b2 13 a1 14 a2 15 b2 16 b1 17 a1 18 b1 19 b2 20 a1 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 + 26 b2 Starting SCF solution at 43.7s @@ -18568,28 +13885,28 @@ GEPOL cavity COSMO solvation phase Alternative 1 - -atmefc- energy = 12.516984424549 - -elcefc- energy = -13.352285640622 - -efcefc- energy = 0.419102284266 - -lambda- energy = 0.002873999432 - -solnrg- energy = -0.416198931808 - -allefc- energy = -0.835301216074 -0.838204568532 - -ecos - energy = 12.936086708815 + -atmefc- energy = 12.504597869788 + -elcefc- energy = -13.343740720235 + -efcefc- energy = 0.422870313907 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.416272536540 + -allefc- energy = -0.839142850447 -0.845740627814 + -ecos - energy = 12.927468183695 Alternative 2 - -atmefc- energy = 12.516984424549 - -elcefc- energy = -13.352285640622 - -solnrg- energy = -0.417650608037 - -allefc- energy = -0.835301216074 - -ecos - energy = 12.934635032586 + -atmefc- energy = 12.504597869788 + -elcefc- energy = -13.343740720235 + -solnrg- energy = -0.419571425224 + -allefc- energy = -0.839142850447 + -ecos - energy = 12.924169295012 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + #quartets = 4.513D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 @@ -18597,41 +13914,101 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7588725976 1.98D-03 6.38D-04 44.3 + 1 -226.7451843389 3.45D-01 8.98D-02 44.6 Alternative 1 - -atmefc- energy = 12.517033864226 - -elcefc- energy = -13.352344344626 - -efcefc- energy = 0.419106973914 - -lambda- energy = 0.002873731117 - -solnrg- energy = -0.416203506486 - -allefc- energy = -0.835310480400 -0.838213947828 - -ecos - energy = 12.936140838140 + -atmefc- energy = 12.467621899169 + -elcefc- energy = -13.299331742926 + -efcefc- energy = 0.419266472626 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.412443371131 + -allefc- energy = -0.831709843758 -0.838532945252 + -ecos - energy = 12.886888371795 Alternative 2 - -atmefc- energy = 12.517033864226 - -elcefc- energy = -13.352344344626 - -solnrg- energy = -0.417655240200 - -allefc- energy = -0.835310480400 - -ecos - energy = 12.934689104426 - 2 -226.7588729839 2.24D-05 9.36D-06 44.9 + -atmefc- energy = 12.467621899169 + -elcefc- energy = -13.299331742926 + -solnrg- energy = -0.415854921879 + -allefc- energy = -0.831709843758 + -ecos - energy = 12.883476821048 + 2 -226.7568020977 3.19D-02 1.67D-02 45.8 + Alternative 1 + -atmefc- energy = 12.458734089946 + -elcefc- energy = -13.288839772805 + -efcefc- energy = 0.418489922535 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.411615760324 + -allefc- energy = -0.830105682859 -0.836979845070 + -ecos - energy = 12.877224012481 + Alternative 2 + -atmefc- energy = 12.458734089946 + -elcefc- energy = -13.288839772805 + -solnrg- energy = -0.415052841430 + -allefc- energy = -0.830105682859 + -ecos - energy = 12.873786931376 + 3 -226.7570427311 3.75D-03 2.25D-03 47.1 + Alternative 1 + -atmefc- energy = 12.456942151668 + -elcefc- energy = -13.286707667875 + -efcefc- energy = 0.418323805602 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.411441710605 + -allefc- energy = -0.829765516207 -0.836647611203 + -ecos - energy = 12.875265957270 + Alternative 2 + -atmefc- energy = 12.456942151668 + -elcefc- energy = -13.286707667875 + -solnrg- energy = -0.414882758103 + -allefc- energy = -0.829765516207 + -ecos - energy = 12.871824909772 + 4 -226.7570507824 8.60D-04 4.65D-04 48.5 + Alternative 1 + -atmefc- energy = 12.456557191572 + -elcefc- energy = -13.286247873886 + -efcefc- energy = 0.418287326721 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.411403355593 + -allefc- energy = -0.829690682314 -0.836574653441 + -ecos - energy = 12.874844518293 + Alternative 2 + -atmefc- energy = 12.456557191572 + -elcefc- energy = -13.286247873886 + -solnrg- energy = -0.414845341157 + -allefc- energy = -0.829690682314 + -ecos - energy = 12.871402532729 + 5 -226.7570520887 1.91D-04 1.03D-04 49.8 + Alternative 1 + -atmefc- energy = 12.456473791798 + -elcefc- energy = -13.286148141264 + -efcefc- energy = 0.418279363719 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.411394985747 + -allefc- energy = -0.829674349466 -0.836558727437 + -ecos - energy = 12.874753155517 + Alternative 2 + -atmefc- energy = 12.456473791798 + -elcefc- energy = -13.286148141264 + -solnrg- energy = -0.414837174733 + -allefc- energy = -0.829674349466 + -ecos - energy = 12.871310966531 + 6 -226.7570523473 4.30D-05 2.53D-05 50.9 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7588729839 - (electrostatic) solvation energy = 226.7588729839 (******** kcal/mol) + sol phase energy = -226.7570523473 + (electrostatic) solvation energy = 226.7570523473 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.758872983901 - One-electron energy = -548.492979614681 - Two-electron energy = 203.937428301878 - Nuclear repulsion energy = 104.861989224476 - COSMO energy = 12.934689104426 + Total SCF energy = -226.757052347325 + One-electron energy = -549.137890846786 + Two-electron energy = 204.323246606641 + Nuclear repulsion energy = 105.186280926289 + COSMO energy = 12.871310966531 - Time for solution = 1.3s + Time for solution = 7.3s @@ -18655,254 +14032,253 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.4056 - 2 -20.4055 - 3 -11.2449 - 4 -11.0915 - 5 -1.2765 - 6 -1.1651 - 7 -0.8646 - 8 -0.6270 - 9 -0.5365 - 10 -0.5341 - 11 -0.4876 - 12 -0.4571 - 13 -0.3423 - 14 -0.3356 - 15 -0.3219 - 16 -0.2136 - 17 0.3347 - 18 0.3538 - 19 0.3796 - 20 0.5382 - 21 0.5481 - 22 0.6075 - 23 0.8516 - 24 0.9226 - 25 0.9354 - 26 0.9366 + 1 -20.3999 + 2 -20.3998 + 3 -11.2376 + 4 -11.0877 + 5 -1.2697 + 6 -1.1575 + 7 -0.8695 + 8 -0.6232 + 9 -0.5328 + 10 -0.5322 + 11 -0.4831 + 12 -0.4526 + 13 -0.3403 + 14 -0.3308 + 15 -0.3157 + 16 -0.2133 + 17 0.3375 + 18 0.3591 + 19 0.3803 + 20 0.5442 + 21 0.5509 + 22 0.6105 + 23 0.8522 + 24 0.9233 + 25 0.9403 + 26 0.9419 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 5 Occ=2.000000D+00 E=-1.276479D+00 Symmetry=a1 - MO Center= -9.8D-35, 8.2D-17, -5.3D-01, r^2= 1.2D+00 + Vector 5 Occ=2.000000D+00 E=-1.269727D+00 Symmetry=a1 + MO Center= -5.8D-18, -2.0D-16, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.296848 1 O s 20 0.296848 2 O s - 2 0.284484 1 O s 16 0.284484 2 O s - 30 0.239212 3 C s + 6 0.297166 1 O s 20 0.297166 2 O s + 2 0.283814 1 O s 16 0.283814 2 O s + 30 0.238769 3 C s - Vector 6 Occ=2.000000D+00 E=-1.165066D+00 Symmetry=b2 - MO Center= 7.4D-24, 9.8D-18, -5.8D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-1.157527D+00 Symmetry=b2 + MO Center= -1.3D-21, 4.2D-16, -5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.366567 1 O s 20 -0.366567 2 O s - 2 0.326458 1 O s 16 -0.326458 2 O s - 32 -0.224958 3 C py 1 -0.153465 1 O s - 15 0.153465 2 O s + 6 0.367682 1 O s 20 -0.367682 2 O s + 2 0.326545 1 O s 16 -0.326545 2 O s + 32 -0.222505 3 C py 1 -0.153532 1 O s + 15 0.153532 2 O s - Vector 7 Occ=2.000000D+00 E=-8.645566D-01 Symmetry=a1 - MO Center= -9.1D-22, -1.4D-17, 9.3D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-8.695271D-01 Symmetry=a1 + MO Center= -2.1D-18, 2.2D-16, 9.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.323024 4 C s 48 0.317318 4 C s - 33 0.217223 3 C pz 43 -0.179421 4 C s - 30 0.160724 3 C s + 44 0.322999 4 C s 48 0.314612 4 C s + 33 0.223587 3 C pz 43 -0.179737 4 C s + 30 0.163538 3 C s - Vector 8 Occ=2.000000D+00 E=-6.269701D-01 Symmetry=a1 - MO Center= 1.2D-21, -5.4D-17, 2.3D-01, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-6.231743D-01 Symmetry=a1 + MO Center= 1.6D-17, -4.3D-16, 3.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.271768 3 C s 47 -0.220094 4 C pz - 6 -0.210918 1 O s 20 -0.210918 2 O s - 4 0.201371 1 O py 18 -0.201371 2 O py - 48 -0.161422 4 C s 34 0.156936 3 C s - 8 0.153185 1 O py 22 -0.153185 2 O py + 30 0.269869 3 C s 47 -0.230600 4 C pz + 6 -0.205486 1 O s 20 -0.205486 2 O s + 4 0.194197 1 O py 18 -0.194197 2 O py + 48 -0.165283 4 C s 34 0.156905 3 C s - Vector 9 Occ=2.000000D+00 E=-5.364675D-01 Symmetry=a1 - MO Center= 1.1D-19, 6.5D-17, 1.7D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-5.327550D-01 Symmetry=a1 + MO Center= -2.2D-33, 8.7D-17, 1.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.329992 3 C pz 4 -0.265726 1 O py - 18 0.265726 2 O py 47 -0.258160 4 C pz - 8 -0.196343 1 O py 22 0.196343 2 O py - 51 -0.152547 4 C pz + 33 0.331616 3 C pz 4 -0.270295 1 O py + 18 0.270295 2 O py 47 -0.258640 4 C pz + 8 -0.200733 1 O py 22 0.200733 2 O py + 51 -0.155810 4 C pz - Vector 10 Occ=2.000000D+00 E=-5.340631D-01 Symmetry=b2 - MO Center= -3.7D-33, -8.1D-17, 6.3D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-5.322406D-01 Symmetry=b2 + MO Center= 7.7D-33, 4.3D-16, 1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.285173 3 C py 46 0.236136 4 C py - 5 -0.226655 1 O pz 19 0.226655 2 O pz - 9 -0.174725 1 O pz 23 0.174725 2 O pz - 4 -0.171070 1 O py 18 -0.171070 2 O py - 50 0.153481 4 C py + 32 0.274270 3 C py 46 0.253423 4 C py + 5 -0.219346 1 O pz 19 0.219346 2 O pz + 9 -0.169146 1 O pz 23 0.169146 2 O pz + 50 0.160394 4 C py 4 -0.158931 1 O py + 18 -0.158931 2 O py - Vector 11 Occ=2.000000D+00 E=-4.875940D-01 Symmetry=b1 - MO Center= 1.2D-18, 7.4D-17, -4.0D-01, r^2= 1.7D+00 + Vector 11 Occ=2.000000D+00 E=-4.831282D-01 Symmetry=b1 + MO Center= 8.2D-18, -1.2D-16, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.324074 1 O px 17 0.324074 2 O px - 31 0.289563 3 C px 7 0.245629 1 O px - 21 0.245629 2 O px 35 0.174810 3 C px + 3 0.321534 1 O px 17 0.321534 2 O px + 31 0.289914 3 C px 7 0.244075 1 O px + 21 0.244075 2 O px 35 0.175410 3 C px - Vector 12 Occ=2.000000D+00 E=-4.570761D-01 Symmetry=b2 - MO Center= 1.0D-23, -4.6D-17, 8.1D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-4.525897D-01 Symmetry=b2 + MO Center= 6.8D-21, 7.6D-17, 7.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.313356 4 C py 58 -0.245233 5 H s - 60 0.245233 6 H s 32 -0.216935 3 C py - 4 0.203365 1 O py 18 0.203365 2 O py - 57 -0.201249 5 H s 59 0.201249 6 H s - 8 0.161124 1 O py 22 0.161124 2 O py + 46 0.301625 4 C py 58 -0.240349 5 H s + 60 0.240349 6 H s 32 -0.230290 3 C py + 4 0.210025 1 O py 18 0.210025 2 O py + 57 -0.195332 5 H s 59 0.195332 6 H s + 8 0.167018 1 O py 22 0.167018 2 O py - Vector 13 Occ=2.000000D+00 E=-3.422780D-01 Symmetry=a1 - MO Center= 4.0D-20, -1.1D-16, -3.8D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.402631D-01 Symmetry=a1 + MO Center= 2.3D-18, -3.8D-17, -4.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.384506 1 O pz 19 0.384506 2 O pz - 9 0.338732 1 O pz 23 0.338732 2 O pz - 48 -0.272412 4 C s 47 0.231090 4 C pz - 33 -0.197677 3 C pz + 5 0.386628 1 O pz 19 0.386628 2 O pz + 9 0.340244 1 O pz 23 0.340244 2 O pz + 48 -0.275291 4 C s 47 0.224291 4 C pz + 33 -0.194521 3 C pz - Vector 14 Occ=2.000000D+00 E=-3.356435D-01 Symmetry=a2 - MO Center= 2.9D-21, 1.2D-16, -7.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.307577D-01 Symmetry=a2 + MO Center= -4.8D-21, 1.0D-15, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.428601 1 O px 17 -0.428601 2 O px - 7 0.391985 1 O px 21 -0.391985 2 O px + 3 0.428383 1 O px 17 -0.428383 2 O px + 7 0.392503 1 O px 21 -0.392503 2 O px - Vector 15 Occ=2.000000D+00 E=-3.218920D-01 Symmetry=b2 - MO Center= 4.3D-23, 4.3D-16, -5.9D-01, r^2= 2.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.156719D-01 Symmetry=b2 + MO Center= -2.2D-22, -2.7D-17, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.316314 1 O py 5 -0.315204 1 O pz - 18 0.316314 2 O py 19 0.315204 2 O pz - 8 0.286447 1 O py 22 0.286447 2 O py - 9 -0.259692 1 O pz 23 0.259692 2 O pz + 4 0.318584 1 O py 18 0.318584 2 O py + 5 -0.313130 1 O pz 19 0.313130 2 O pz + 8 0.289801 1 O py 22 0.289801 2 O py + 9 -0.257894 1 O pz 23 0.257894 2 O pz - Vector 16 Occ=2.000000D+00 E=-2.135502D-01 Symmetry=b1 - MO Center= -6.0D-18, -1.6D-16, 9.4D-01, r^2= 2.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.133272D-01 Symmetry=b1 + MO Center= -2.1D-18, -8.3D-17, 9.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.555198 4 C px 45 0.442044 4 C px - 3 -0.189130 1 O px 7 -0.188664 1 O px - 17 -0.189130 2 O px 21 -0.188664 2 O px + 49 0.548188 4 C px 45 0.440004 4 C px + 3 -0.196004 1 O px 17 -0.196004 2 O px + 7 -0.194939 1 O px 21 -0.194939 2 O px - Vector 17 Occ=0.000000D+00 E= 3.347040D-01 Symmetry=a1 - MO Center= 3.8D-21, -4.5D-17, 1.9D+00, r^2= 3.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.375242D-01 Symmetry=a1 + MO Center= 1.5D-20, 1.2D-16, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.965246 4 C s 58 -1.560960 5 H s - 60 -1.560960 6 H s 51 0.956318 4 C pz - 37 0.243348 3 C pz 47 0.190506 4 C pz - 6 0.168464 1 O s 20 0.168464 2 O s + 48 1.949717 4 C s 58 -1.563123 5 H s + 60 -1.563123 6 H s 51 0.963920 4 C pz + 37 0.252403 3 C pz 47 0.193815 4 C pz + 6 0.167735 1 O s 20 0.167735 2 O s - Vector 18 Occ=0.000000D+00 E= 3.538007D-01 Symmetry=b1 - MO Center= -2.7D-18, -1.4D-16, 9.9D-02, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 3.590644D-01 Symmetry=b1 + MO Center= 7.3D-18, 5.8D-16, 1.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.912696 3 C px 49 -0.589795 4 C px - 31 0.497059 3 C px 7 -0.407190 1 O px - 21 -0.407190 2 O px 3 -0.233830 1 O px - 17 -0.233830 2 O px 45 -0.166147 4 C px + 35 0.922094 3 C px 49 -0.614976 4 C px + 31 0.496152 3 C px 7 -0.404019 1 O px + 21 -0.404019 2 O px 3 -0.230508 1 O px + 17 -0.230508 2 O px 45 -0.166442 4 C px - Vector 19 Occ=0.000000D+00 E= 3.795916D-01 Symmetry=b2 - MO Center= -1.6D-23, -6.8D-16, 2.0D+00, r^2= 3.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.803460D-01 Symmetry=b2 + MO Center= -4.7D-25, 1.2D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.894420 4 C py 58 1.902876 5 H s - 60 -1.902876 6 H s 36 -0.543159 3 C py - 46 0.328331 4 C py 6 -0.214863 1 O s - 20 0.214863 2 O s + 50 1.923869 4 C py 58 1.919633 5 H s + 60 -1.919633 6 H s 36 -0.566795 3 C py + 46 0.327201 4 C py 6 -0.221116 1 O s + 20 0.221116 2 O s - Vector 20 Occ=0.000000D+00 E= 5.381505D-01 Symmetry=a1 - MO Center= 6.9D-20, -1.9D-17, 9.2D-01, r^2= 3.2D+00 + Vector 20 Occ=0.000000D+00 E= 5.441872D-01 Symmetry=a1 + MO Center= -8.0D-20, 5.3D-16, 1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 4.492714 3 C s 51 2.307858 4 C pz - 48 -1.946132 4 C s 6 -0.900241 1 O s - 20 -0.900241 2 O s 37 0.811174 3 C pz - 8 -0.519677 1 O py 22 0.519677 2 O py - 9 -0.350418 1 O pz 23 -0.350418 2 O pz + 34 4.629425 3 C s 51 2.496718 4 C pz + 48 -2.275247 4 C s 37 1.059213 3 C pz + 6 -0.809816 1 O s 20 -0.809816 2 O s + 8 -0.465354 1 O py 22 0.465354 2 O py + 9 -0.357865 1 O pz 23 -0.357865 2 O pz - Vector 21 Occ=0.000000D+00 E= 5.481448D-01 Symmetry=a1 - MO Center= -3.5D-20, -8.5D-17, -3.9D-02, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 5.509125D-01 Symmetry=a1 + MO Center= -2.8D-20, 4.6D-16, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 3.050565 3 C pz 48 -2.545969 4 C s - 51 1.827047 4 C pz 6 1.348678 1 O s - 20 1.348678 2 O s 8 0.838194 1 O py - 22 -0.838194 2 O py 33 0.284339 3 C pz - 30 0.243264 3 C s 34 -0.204661 3 C s + 37 3.039395 3 C pz 48 -2.549358 4 C s + 51 1.721707 4 C pz 6 1.405415 1 O s + 20 1.405415 2 O s 8 0.870373 1 O py + 22 -0.870373 2 O py 34 -0.371973 3 C s + 33 0.273635 3 C pz 30 0.244967 3 C s - Vector 22 Occ=0.000000D+00 E= 6.074659D-01 Symmetry=b2 - MO Center= 6.2D-22, 1.5D-15, 2.2D-01, r^2= 3.5D+00 + Vector 22 Occ=0.000000D+00 E= 6.105323D-01 Symmetry=b2 + MO Center= -2.0D-22, 2.9D-16, 2.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 3.280313 3 C py 6 1.868839 1 O s - 20 -1.868839 2 O s 50 -1.339353 4 C py - 58 -0.814712 5 H s 60 0.814712 6 H s - 9 0.712578 1 O pz 23 -0.712578 2 O pz - 8 0.544039 1 O py 22 0.544039 2 O py + 36 3.304109 3 C py 6 1.866745 1 O s + 20 -1.866745 2 O s 50 -1.400974 4 C py + 58 -0.831039 5 H s 60 0.831039 6 H s + 9 0.719367 1 O pz 23 -0.719367 2 O pz + 8 0.544104 1 O py 22 0.544104 2 O py - Vector 23 Occ=0.000000D+00 E= 8.515840D-01 Symmetry=b1 - MO Center= -1.9D-21, -6.6D-18, 4.9D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.522307D-01 Symmetry=b1 + MO Center= -4.1D-17, 4.1D-18, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.916195 3 C px 31 -0.760608 3 C px - 45 -0.720162 4 C px 49 0.458279 4 C px + 35 0.886488 3 C px 45 -0.742322 4 C px + 31 -0.734225 3 C px 49 0.488891 4 C px - Vector 24 Occ=0.000000D+00 E= 9.225738D-01 Symmetry=a1 - MO Center= -9.9D-18, -1.9D-14, -2.6D-02, r^2= 2.6D+00 + Vector 24 Occ=0.000000D+00 E= 9.232891D-01 Symmetry=a1 + MO Center= 1.3D-16, -2.0D-14, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 -1.399833 4 C s 37 1.390810 3 C pz - 30 0.835248 3 C s 33 -0.517435 3 C pz - 34 -0.505301 3 C s 6 0.445578 1 O s - 20 0.445578 2 O s 47 0.393641 4 C pz - 51 -0.378107 4 C pz 57 0.290950 5 H s + 37 1.736061 3 C pz 48 -1.473590 4 C s + 30 0.738241 3 C s 33 -0.621024 3 C pz + 6 0.493131 1 O s 20 0.493131 2 O s + 47 0.361554 4 C pz 34 -0.237801 3 C s + 5 -0.222979 1 O pz 19 -0.222979 2 O pz - Vector 25 Occ=0.000000D+00 E= 9.353555D-01 Symmetry=a1 - MO Center= 4.6D-17, 2.7D-15, 8.5D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 9.403447D-01 Symmetry=a1 + MO Center= -3.3D-17, 2.1D-15, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.631899 3 C pz 34 0.875378 3 C s - 51 0.801486 4 C pz 33 -0.690899 3 C pz - 44 -0.676529 4 C s 30 -0.477417 3 C s - 57 -0.448111 5 H s 59 -0.448111 6 H s - 6 0.274253 1 O s 20 0.274253 2 O s + 37 1.506312 3 C pz 34 0.967560 3 C s + 44 -0.782483 4 C s 51 0.749618 4 C pz + 30 -0.688857 3 C s 33 -0.521451 3 C pz + 57 -0.472476 5 H s 59 -0.472476 6 H s + 48 0.389202 4 C s 6 0.241924 1 O s - Vector 26 Occ=0.000000D+00 E= 9.366124D-01 Symmetry=b1 - MO Center= 5.2D-18, -4.5D-18, 8.2D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 9.418612D-01 Symmetry=b1 + MO Center= 9.4D-19, -2.2D-18, 7.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.210116 3 C px 49 -1.175942 4 C px - 45 0.851011 4 C px 31 -0.713328 3 C px + 35 1.246724 3 C px 49 -1.171280 4 C px + 45 0.829305 4 C px 31 -0.740768 3 C px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.12534124 + x = 0.00000000 y = 0.00000000 z = -0.11364034 moments of inertia (a.u.) ------------------ - 308.017651787744 0.000000000000 0.000000000000 - 0.000000000000 160.922093377338 0.000000000000 - 0.000000000000 0.000000000000 147.095558410406 + 305.515745828438 0.000000000000 0.000000000000 + 0.000000000000 158.458761091354 0.000000000000 + 0.000000000000 0.000000000000 147.056984737085 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 + 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15 + 4 C 6 6.83 2.00 0.61 2.05 0.63 1.52 0.03 + 5 H 1 0.96 0.53 0.43 + 6 H 1 0.96 0.53 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -18912,572 +14288,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 -2.000000 0.000000 30.000000 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.617490 0.000000 -0.078735 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.686544 0.000000 0.235763 - 2 2 0 0 -21.021439 0.000000 0.000000 + 2 2 0 0 -20.955637 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.471096 0.000000 76.604474 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.515720 0.000000 76.595453 2 0 1 1 -0.000000 0.000000 0.000000 - 2 0 0 2 -28.270392 0.000000 93.723988 + 2 0 0 2 -28.046406 0.000000 92.232481 Parallel integral file used 13 records with 0 large values - NWChem Gradients Module - ----------------------- - - - GEPOL cavity - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 -2.098929 -1.354579 0.000000 0.000516 -0.000162 - 2 o 0.000000 2.098929 -1.354579 0.000000 -0.000516 -0.000162 - 3 c 0.000000 0.000000 -0.130093 0.000000 0.000000 0.000435 - 4 c 0.000000 0.000000 2.532013 0.000000 0.000000 -0.000137 - 5 h 0.000000 -1.748771 3.591503 0.000000 -0.000046 0.000013 - 6 h 0.000000 1.748771 3.591503 0.000000 0.000046 0.000013 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.11 | 0.17 | - ---------------------------------------- - | WALL | 0.11 | 0.17 | - ---------------------------------------- - no constraints, skipping 0.0000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -226.75887298 -1.3D-05 0.00036 0.00017 0.00080 0.00183 45.3 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28590 -0.00036 - 2 Stretch 2 3 1.28590 -0.00036 - 3 Stretch 3 4 1.40873 -0.00011 - 4 Stretch 4 5 1.08200 0.00005 - 5 Stretch 4 6 1.08200 0.00005 - 6 Bend 1 3 2 119.48266 -0.00034 - 7 Bend 1 3 4 120.25867 0.00017 - 8 Bend 2 3 4 120.25867 0.00017 - 9 Bend 3 4 5 121.20950 -0.00000 - 10 Bend 3 4 6 121.20950 -0.00000 - 11 Bend 5 4 6 117.58101 0.00001 - 12 Torsion 1 3 4 5 0.00000 0.00000 - 13 Torsion 1 3 4 6 180.00000 0.00000 - 14 Torsion 2 3 4 5 180.00000 0.00000 - 15 Torsion 2 3 4 6 0.00000 0.00000 - - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - in cosmo_initialize ... - - solvent parameters - solvname_short: unkn - solvname_long: unknown - dielec: 78.4000 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian - - solvent excluded surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.10021296 -1.35376857 1.720 - 2 0.00000000 2.10021296 -1.35376857 1.720 - 3 0.00000000 0.00000000 -0.13085518 2.000 - 4 0.00000000 0.00000000 2.53164513 2.000 - 5 0.00000000 -1.74858876 3.59125734 1.300 - 6 0.00000000 1.74858876 3.59125734 1.300 - number of -cosmo- surface points = 2303 - molecular surface = 88.447 angstrom**2 - molecular volume = 68.637 angstrom**3 - G(cav/disp) = 1.302 kcal/mol - -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 8.000 1.720 - 2 8.000 1.720 - 3 6.000 2.000 - 4 6.000 2.000 - 5 1.000 1.300 - 6 1.000 1.300 - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - GEPOL cavity - - - - ao basis = "ao basis" - functions = 60 - atoms = 6 - closed shells = 16 - open shells = 0 - charge = -2.00 - wavefunction = RHF - input vectors = ./cosmo_h2cco2_opt.movecs - output vectors = ./cosmo_h2cco2_opt.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - o 6-31g* 6 14 3s2p1d - c 6-31g* 6 14 3s2p1d - h 6-31g* 2 2 2s - - - Symmetry analysis of basis - -------------------------- - - a1 26 - a2 6 - b1 10 - b2 18 - - - Forming initial guess at 45.3s - - - Loading old vectors from job with title : - -GEPOL cavity - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - - Starting SCF solution at 45.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - COSMO solvation phase - Alternative 1 - -atmefc- energy = 12.516367435504 - -elcefc- energy = -13.351609360072 - -efcefc- energy = 0.419071960227 - -lambda- energy = 0.002873662906 - -solnrg- energy = -0.416169964341 - -allefc- energy = -0.835241924568 -0.838143920454 - -ecos - energy = 12.935439395731 - Alternative 2 - -atmefc- energy = 12.516367435504 - -elcefc- energy = -13.351609360072 - -solnrg- energy = -0.417620962284 - -allefc- energy = -0.835241924568 - -ecos - energy = 12.933988397788 - Local filesystem for scratch_dir - - Integral file = ./cosmo_h2cco2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -226.7588729805 2.77D-03 8.90D-04 46.0 - Alternative 1 - -atmefc- energy = 12.516320629035 - -elcefc- energy = -13.351553114179 - -efcefc- energy = 0.419067176243 - -lambda- energy = 0.002873964274 - -solnrg- energy = -0.416165308901 - -allefc- energy = -0.835232485144 -0.838134352485 - -ecos - energy = 12.935387805277 - Alternative 2 - -atmefc- energy = 12.516320629035 - -elcefc- energy = -13.351553114179 - -solnrg- energy = -0.417616242572 - -allefc- energy = -0.835232485144 - -ecos - energy = 12.933936871607 - 2 -226.7588735610 2.52D-05 9.62D-06 46.6 - - COSMO solvation results - ----------------------- - - gas phase energy = 0.0000000000 - sol phase energy = -226.7588735610 - (electrostatic) solvation energy = 226.7588735610 (******** kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -226.758873560971 - One-electron energy = -548.463530684567 - Two-electron energy = 203.922416136216 - Nuclear repulsion energy = 104.848304115774 - COSMO energy = 12.933936871607 - - Time for solution = 1.3s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 b2 2 a1 3 a1 4 a1 5 a1 - 6 b2 7 a1 8 a1 9 a1 10 b2 - 11 b1 12 b2 13 a1 14 a2 15 b2 - 16 b1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 b2 23 b1 24 a1 25 a1 - 26 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.4057 - 2 -20.4056 - 3 -11.2450 - 4 -11.0914 - 5 -1.2764 - 6 -1.1652 - 7 -0.8644 - 8 -0.6270 - 9 -0.5364 - 10 -0.5341 - 11 -0.4876 - 12 -0.4571 - 13 -0.3422 - 14 -0.3358 - 15 -0.3221 - 16 -0.2135 - 17 0.3347 - 18 0.3537 - 19 0.3797 - 20 0.5381 - 21 0.5481 - 22 0.6076 - 23 0.8516 - 24 0.9223 - 25 0.9353 - 26 0.9366 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 5 Occ=2.000000D+00 E=-1.276364D+00 Symmetry=a1 - MO Center= -4.1D-32, -1.7D-17, -5.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.296926 1 O s 20 0.296926 2 O s - 2 0.284499 1 O s 16 0.284499 2 O s - 30 0.239200 3 C s - - Vector 6 Occ=2.000000D+00 E=-1.165185D+00 Symmetry=b2 - MO Center= 9.1D-24, 2.5D-16, -5.8D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.366574 1 O s 20 -0.366574 2 O s - 2 0.326447 1 O s 16 -0.326447 2 O s - 32 -0.224940 3 C py 1 -0.153458 1 O s - 15 0.153458 2 O s - - Vector 7 Occ=2.000000D+00 E=-8.644488D-01 Symmetry=a1 - MO Center= -1.5D-22, -3.7D-18, 9.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.323023 4 C s 48 0.317295 4 C s - 33 0.217122 3 C pz 43 -0.179416 4 C s - 30 0.160660 3 C s - - Vector 8 Occ=2.000000D+00 E=-6.270097D-01 Symmetry=a1 - MO Center= -8.5D-22, -1.0D-16, 2.3D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.271808 3 C s 47 -0.220010 4 C pz - 6 -0.211017 1 O s 20 -0.211017 2 O s - 4 0.201508 1 O py 18 -0.201508 2 O py - 48 -0.161268 4 C s 34 0.157059 3 C s - 8 0.153255 1 O py 22 -0.153255 2 O py - - Vector 9 Occ=2.000000D+00 E=-5.364076D-01 Symmetry=a1 - MO Center= 9.2D-20, 2.1D-17, 1.7D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.330014 3 C pz 4 -0.265563 1 O py - 18 0.265563 2 O py 47 -0.258165 4 C pz - 8 -0.196212 1 O py 22 0.196212 2 O py - 51 -0.152443 4 C pz - - Vector 10 Occ=2.000000D+00 E=-5.340769D-01 Symmetry=b2 - MO Center= -3.7D-33, -2.1D-17, 6.1D-02, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.285296 3 C py 46 0.235896 4 C py - 5 -0.226653 1 O pz 19 0.226653 2 O pz - 9 -0.174752 1 O pz 23 0.174752 2 O pz - 4 -0.171387 1 O py 18 -0.171387 2 O py - 50 0.153373 4 C py - - Vector 11 Occ=2.000000D+00 E=-4.875577D-01 Symmetry=b1 - MO Center= 1.2D-18, 4.2D-17, -4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.324108 1 O px 17 0.324108 2 O px - 31 0.289524 3 C px 7 0.245665 1 O px - 21 0.245665 2 O px 35 0.174838 3 C px - - Vector 12 Occ=2.000000D+00 E=-4.570993D-01 Symmetry=b2 - MO Center= -2.8D-33, 5.4D-17, 8.1D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.313481 4 C py 58 -0.245316 5 H s - 60 0.245316 6 H s 32 -0.216767 3 C py - 4 0.203487 1 O py 18 0.203487 2 O py - 57 -0.201311 5 H s 59 0.201311 6 H s - 8 0.161236 1 O py 22 0.161236 2 O py - - Vector 13 Occ=2.000000D+00 E=-3.421729D-01 Symmetry=a1 - MO Center= 2.6D-20, -1.7D-16, -3.8D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.384573 1 O pz 19 0.384573 2 O pz - 9 0.338773 1 O pz 23 0.338773 2 O pz - 48 -0.272556 4 C s 47 0.231175 4 C pz - 33 -0.197738 3 C pz - - Vector 14 Occ=2.000000D+00 E=-3.357501D-01 Symmetry=a2 - MO Center= 2.9D-21, 2.8D-16, -7.0D-01, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.428587 1 O px 17 -0.428587 2 O px - 7 0.391946 1 O px 21 -0.391946 2 O px - - Vector 15 Occ=2.000000D+00 E=-3.220733D-01 Symmetry=b2 - MO Center= 4.4D-23, 2.9D-16, -5.9D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.315862 1 O py 5 -0.315523 1 O pz - 18 0.315862 2 O py 19 0.315523 2 O pz - 8 0.286004 1 O py 22 0.286004 2 O py - 9 -0.260007 1 O pz 23 0.260007 2 O pz - - Vector 16 Occ=2.000000D+00 E=-2.134866D-01 Symmetry=b1 - MO Center= -6.0D-18, -2.2D-16, 9.4D-01, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.555249 4 C px 45 0.442027 4 C px - 3 -0.189145 1 O px 7 -0.188667 1 O px - 17 -0.189145 2 O px 21 -0.188667 2 O px - - Vector 17 Occ=0.000000D+00 E= 3.347436D-01 Symmetry=a1 - MO Center= 4.3D-21, 6.8D-17, 1.9D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 1.965942 4 C s 58 -1.561150 5 H s - 60 -1.561150 6 H s 51 0.956263 4 C pz - 37 0.242984 3 C pz 47 0.190534 4 C pz - 6 0.168423 1 O s 20 0.168423 2 O s - - Vector 18 Occ=0.000000D+00 E= 3.536712D-01 Symmetry=b1 - MO Center= -2.7D-18, -1.2D-16, 9.9D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.912395 3 C px 49 -0.589546 4 C px - 31 0.497054 3 C px 7 -0.407042 1 O px - 21 -0.407042 2 O px 3 -0.233854 1 O px - 17 -0.233854 2 O px 45 -0.166134 4 C px - - Vector 19 Occ=0.000000D+00 E= 3.796503D-01 Symmetry=b2 - MO Center= -1.6D-23, -4.4D-16, 2.0D+00, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.894603 4 C py 58 1.903115 5 H s - 60 -1.903115 6 H s 36 -0.543782 3 C py - 46 0.328378 4 C py 6 -0.215203 1 O s - 20 0.215203 2 O s - - Vector 20 Occ=0.000000D+00 E= 5.381087D-01 Symmetry=a1 - MO Center= 6.5D-20, 4.2D-16, 9.1D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 4.491419 3 C s 51 2.303962 4 C pz - 48 -1.940792 4 C s 6 -0.901959 1 O s - 20 -0.901959 2 O s 37 0.806950 3 C pz - 8 -0.521535 1 O py 22 0.521535 2 O py - 9 -0.349680 1 O pz 23 -0.349680 2 O pz - - Vector 21 Occ=0.000000D+00 E= 5.480520D-01 Symmetry=a1 - MO Center= -3.5D-20, -8.9D-17, -3.6D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 3.046568 3 C pz 48 -2.545721 4 C s - 51 1.829651 4 C pz 6 1.343342 1 O s - 20 1.343342 2 O s 8 0.836134 1 O py - 22 -0.836134 2 O py 33 0.284799 3 C pz - 30 0.242709 3 C s 34 -0.194367 3 C s - - Vector 22 Occ=0.000000D+00 E= 6.076113D-01 Symmetry=b2 - MO Center= 6.2D-22, -2.6D-16, 2.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 3.282893 3 C py 6 1.870506 1 O s - 20 -1.870506 2 O s 50 -1.339146 4 C py - 58 -0.814385 5 H s 60 0.814385 6 H s - 9 0.712206 1 O pz 23 -0.712206 2 O pz - 8 0.545368 1 O py 22 0.545368 2 O py - - Vector 23 Occ=0.000000D+00 E= 8.516318D-01 Symmetry=b1 - MO Center= -1.8D-20, -1.5D-17, 4.9D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.916549 3 C px 31 -0.760952 3 C px - 45 -0.719839 4 C px 49 0.457900 4 C px - - Vector 24 Occ=0.000000D+00 E= 9.223200D-01 Symmetry=a1 - MO Center= -9.2D-18, -1.9D-14, -3.8D-02, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.397462 3 C pz 48 -1.396405 4 C s - 30 0.833559 3 C s 33 -0.522714 3 C pz - 34 -0.503666 3 C s 6 0.446582 1 O s - 20 0.446582 2 O s 47 0.391151 4 C pz - 51 -0.374158 4 C pz 57 0.287993 5 H s - - Vector 25 Occ=0.000000D+00 E= 9.353057D-01 Symmetry=a1 - MO Center= 4.6D-17, 2.7D-15, 8.6D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 1.620942 3 C pz 34 0.879273 3 C s - 51 0.804344 4 C pz 33 -0.688509 3 C pz - 44 -0.676632 4 C s 30 -0.482041 3 C s - 57 -0.449883 5 H s 59 -0.449883 6 H s - 6 0.269899 1 O s 20 0.269899 2 O s - - Vector 26 Occ=0.000000D+00 E= 9.365946D-01 Symmetry=b1 - MO Center= 5.2D-18, -1.5D-17, 8.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 1.209549 3 C px 49 -1.175934 4 C px - 45 0.851321 4 C px 31 -0.713041 3 C px - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.12513675 - - moments of inertia (a.u.) - ------------------ - 308.098079470885 0.000000000000 0.000000000000 - 0.000000000000 160.831383000502 0.000000000000 - 0.000000000000 0.000000000000 147.266696470382 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 - 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 - 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 - 5 H 1 0.96 0.53 0.44 - 6 H 1 0.96 0.53 0.44 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -2.000000 0.000000 30.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.614998 0.000000 -0.073043 - - 2 2 0 0 -21.022219 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.479559 0.000000 76.689437 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.267220 0.000000 93.675389 - - - Parallel integral file used 12 records with 0 large values - Line search: - step= 1.00 grad=-1.9D-06 hess= 1.3D-06 energy= -226.758874 mode=downhill - new step= 0.72 predicted energy= -226.758874 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 + step= 1.00 grad=-2.7D-02 hess= 1.2D-02 energy= -226.757052 mode=downhill + new step= 1.15 predicted energy= -226.757303 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. -------- - Step 6 + Step 1 -------- @@ -19488,12 +14322,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 - 2 o 8.0000 0.00000000 1.11119428 -0.71650390 - 3 c 6.0000 0.00000000 0.00000000 -0.06913240 - 4 c 6.0000 0.00000000 0.00000000 1.33974366 - 5 h 1.0000 0.00000000 -0.92534051 1.90044813 - 6 h 1.0000 0.00000000 0.92534051 1.90044813 + 1 o 8.0000 0.00000000 -1.10844551 -0.70311140 + 2 o 8.0000 0.00000000 1.10844551 -0.70311140 + 3 c 6.0000 0.00000000 0.00000000 -0.06179001 + 4 c 6.0000 0.00000000 0.00000000 1.33096914 + 5 h 1.0000 0.00000000 -0.92686752 1.88777169 + 6 h 1.0000 0.00000000 0.92686752 1.88777169 Atomic Mass ----------- @@ -19503,13 +14337,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.8521432216 + Effective nuclear repulsion energy (a.u.) 105.4846878231 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0746415523 + 0.0000000000 0.0000000000 0.2661409374 Symmetry information -------------------- @@ -19533,29 +14367,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------- -cosmo- solvent --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 - surface charge correction = lagrangian + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale solvent excluded surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 -2.09985272 -1.35399604 1.720 - 2 0.00000000 2.09985272 -1.35399604 1.720 - 3 0.00000000 0.00000000 -0.13064129 2.000 - 4 0.00000000 0.00000000 2.53174841 2.000 - 5 0.00000000 -1.74864000 3.59132622 1.300 - 6 0.00000000 1.74864000 3.59132622 1.300 - number of -cosmo- surface points = 2303 - molecular surface = 88.447 angstrom**2 - molecular volume = 68.636 angstrom**3 - G(cav/disp) = 1.302 kcal/mol + 1 0.00000000 -2.09465829 -1.32868789 1.720 + 2 0.00000000 2.09465829 -1.32868789 1.720 + 3 0.00000000 0.00000000 -0.11676618 2.000 + 4 0.00000000 0.00000000 2.51516698 2.000 + 5 0.00000000 -1.75152564 3.56737123 1.300 + 6 0.00000000 1.75152564 3.56737123 1.300 + number of -cosmo- surface points = 2289 + molecular surface = 88.143 angstrom**2 + molecular volume = 68.328 angstrom**3 + G(cav/disp) = 1.301 kcal/mol -lineq- algorithm = 0 - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -19606,7 +14439,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2 18 - Forming initial guess at 46.6s + Forming initial guess at 51.3s Loading old vectors from job with title : @@ -19631,7 +14464,7 @@ GEPOL cavity 26 b1 - Starting SCF solution at 46.6s + Starting SCF solution at 51.3s @@ -19645,28 +14478,28 @@ GEPOL cavity COSMO solvation phase Alternative 1 - -atmefc- energy = 12.516507343578 - -elcefc- energy = -13.351759039375 - -efcefc- energy = 0.419076991134 - -lambda- energy = 0.002873983356 - -solnrg- energy = -0.416174704663 - -allefc- energy = -0.835251695797 -0.838153982268 - -ecos - energy = 12.935584334712 + -atmefc- energy = 12.464991132904 + -elcefc- energy = -13.294556408136 + -efcefc- energy = 0.418219505023 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.411345770209 + -allefc- energy = -0.829565275232 -0.836439010046 + -ecos - energy = 12.883210637927 Alternative 2 - -atmefc- energy = 12.516507343578 - -elcefc- energy = -13.351759039375 - -solnrg- energy = -0.417625847899 - -allefc- energy = -0.835251695797 - -ecos - energy = 12.934133191476 + -atmefc- energy = 12.464991132904 + -elcefc- energy = -13.294556408136 + -solnrg- energy = -0.414782637616 + -allefc- energy = -0.829565275232 + -ecos - energy = 12.879773770520 Local filesystem for scratch_dir Integral file = ./cosmo_h2cco2_opt.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 8 Max. records in file = 871348 + Max. records in memory = 7 Max. records in file = 652795 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 4.512D+04 #integrals = 4.826D+05 #direct = 0.0% #cached =100.0% + #quartets = 4.513D+04 #integrals = 4.834D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 @@ -19674,41 +14507,86 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7588735167 7.75D-04 2.50D-04 47.3 + 1 -226.7570572909 5.25D-02 1.32D-02 52.3 Alternative 1 - -atmefc- energy = 12.516515161824 - -elcefc- energy = -13.351768525874 - -efcefc- energy = 0.419077837649 - -lambda- energy = 0.002873916631 - -solnrg- energy = -0.416175526401 - -allefc- energy = -0.835253364050 -0.838155675299 - -ecos - energy = 12.935592999474 + -atmefc- energy = 12.459186165515 + -elcefc- energy = -13.287743456017 + -efcefc- energy = 0.417733964847 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410823325655 + -allefc- energy = -0.828557290502 -0.835467929694 + -ecos - energy = 12.876920130362 Alternative 2 - -atmefc- energy = 12.516515161824 - -elcefc- energy = -13.351768525874 - -solnrg- energy = -0.417626682025 - -allefc- energy = -0.835253364050 - -ecos - energy = 12.934141843849 - 2 -226.7588735793 6.34D-06 1.61D-06 47.9 + -atmefc- energy = 12.459186165515 + -elcefc- energy = -13.287743456017 + -solnrg- energy = -0.414278645251 + -allefc- energy = -0.828557290502 + -ecos - energy = 12.873464810766 + 2 -226.7573398580 2.69D-03 1.85D-03 53.6 + Alternative 1 + -atmefc- energy = 12.458029859239 + -elcefc- energy = -13.286366288412 + -efcefc- energy = 0.417626279946 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410710149227 + -allefc- energy = -0.828336429173 -0.835252559892 + -ecos - energy = 12.875656139185 + Alternative 2 + -atmefc- energy = 12.458029859239 + -elcefc- energy = -13.286366288412 + -solnrg- energy = -0.414168214587 + -allefc- energy = -0.828336429173 + -ecos - energy = 12.872198073826 + 3 -226.7573450745 5.92D-04 3.23D-04 55.2 + Alternative 1 + -atmefc- energy = 12.457769293520 + -elcefc- energy = -13.286056714439 + -efcefc- energy = 0.417602427681 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410684993238 + -allefc- energy = -0.828287420919 -0.835204855363 + -ecos - energy = 12.875371721201 + Alternative 2 + -atmefc- energy = 12.457769293520 + -elcefc- energy = -13.286056714439 + -solnrg- energy = -0.414143710460 + -allefc- energy = -0.828287420919 + -ecos - energy = 12.871913003979 + 4 -226.7573459466 1.32D-04 7.19D-05 56.6 + Alternative 1 + -atmefc- energy = 12.457712255539 + -elcefc- energy = -13.285988932105 + -efcefc- energy = 0.417597196578 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410679479988 + -allefc- energy = -0.828276676566 -0.835194393156 + -ecos - energy = 12.875309452117 + Alternative 2 + -atmefc- energy = 12.457712255539 + -elcefc- energy = -13.285988932105 + -solnrg- energy = -0.414138338283 + -allefc- energy = -0.828276676566 + -ecos - energy = 12.871850593822 + 5 -226.7573461239 2.95D-05 1.73D-05 57.8 COSMO solvation results ----------------------- gas phase energy = 0.0000000000 - sol phase energy = -226.7588735793 - (electrostatic) solvation energy = 226.7588735793 (******** kcal/mol) + sol phase energy = -226.7573461239 + (electrostatic) solvation energy = 226.7573461239 (******** kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.758873579338 - One-electron energy = -548.471769612164 - Two-electron energy = 203.926610967426 - Nuclear repulsion energy = 104.852143221550 - COSMO energy = 12.934141843849 + Total SCF energy = -226.757346123857 + One-electron energy = -549.701443324164 + Two-electron energy = 204.587558783420 + Nuclear repulsion energy = 105.484687823066 + COSMO energy = 12.871850593822 - Time for solution = 1.3s + Time for solution = 6.5s @@ -19732,242 +14610,2470 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.4057 - 2 -20.4056 - 3 -11.2449 - 4 -11.0914 - 5 -1.2764 - 6 -1.1652 - 7 -0.8645 - 8 -0.6270 - 9 -0.5364 - 10 -0.5341 - 11 -0.4876 - 12 -0.4571 - 13 -0.3422 - 14 -0.3357 - 15 -0.3220 - 16 -0.2135 - 17 0.3347 - 18 0.3537 - 19 0.3796 - 20 0.5381 - 21 0.5481 - 22 0.6076 - 23 0.8516 - 24 0.9224 - 25 0.9353 - 26 0.9366 + 1 -20.4010 + 2 -20.4009 + 3 -11.2375 + 4 -11.0859 + 5 -1.2761 + 6 -1.1638 + 7 -0.8651 + 8 -0.6233 + 9 -0.5346 + 10 -0.5331 + 11 -0.4867 + 12 -0.4542 + 13 -0.3390 + 14 -0.3328 + 15 -0.3183 + 16 -0.2108 + 17 0.3380 + 18 0.3616 + 19 0.3820 + 20 0.5447 + 21 0.5493 + 22 0.6135 + 23 0.8531 + 24 0.9284 + 25 0.9401 + 26 0.9403 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 5 Occ=2.000000D+00 E=-1.276397D+00 Symmetry=a1 - MO Center= -7.1D-22, -5.6D-17, -5.3D-01, r^2= 1.2D+00 + Vector 5 Occ=2.000000D+00 E=-1.276076D+00 Symmetry=a1 + MO Center= -6.1D-18, -6.5D-16, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.296904 1 O s 20 0.296904 2 O s - 2 0.284495 1 O s 16 0.284495 2 O s - 30 0.239203 3 C s + 6 0.295187 1 O s 20 0.295187 2 O s + 2 0.283735 1 O s 16 0.283735 2 O s + 30 0.240645 3 C s - Vector 6 Occ=2.000000D+00 E=-1.165152D+00 Symmetry=b2 - MO Center= 8.7D-24, 3.2D-16, -5.8D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-1.163834D+00 Symmetry=b2 + MO Center= -1.4D-21, 7.2D-16, -5.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.366572 1 O s 20 -0.366572 2 O s - 2 0.326451 1 O s 16 -0.326451 2 O s - 32 -0.224945 3 C py 1 -0.153460 1 O s - 15 0.153460 2 O s + 6 0.365167 1 O s 20 -0.365167 2 O s + 2 0.325917 1 O s 16 -0.325917 2 O s + 32 -0.227421 3 C py 1 -0.153333 1 O s + 15 0.153333 2 O s - Vector 7 Occ=2.000000D+00 E=-8.644790D-01 Symmetry=a1 - MO Center= -8.5D-23, 1.6D-18, 9.3D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-8.650959D-01 Symmetry=a1 + MO Center= -2.8D-19, -1.1D-17, 9.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.323023 4 C s 48 0.317301 4 C s - 33 0.217150 3 C pz 43 -0.179417 4 C s - 30 0.160679 3 C s + 44 0.322661 4 C s 48 0.315264 4 C s + 33 0.222483 3 C pz 43 -0.179563 4 C s + 30 0.160905 3 C s - Vector 8 Occ=2.000000D+00 E=-6.269988D-01 Symmetry=a1 - MO Center= -2.5D-22, -3.2D-17, 2.3D-01, r^2= 3.0D+00 + Vector 8 Occ=2.000000D+00 E=-6.232655D-01 Symmetry=a1 + MO Center= -2.6D-18, -6.6D-18, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.271797 3 C s 47 -0.220032 4 C pz - 6 -0.210991 1 O s 20 -0.210991 2 O s - 4 0.201471 1 O py 18 -0.201471 2 O py - 48 -0.161308 4 C s 34 0.157022 3 C s - 8 0.153235 1 O py 22 -0.153235 2 O py + 30 0.269435 3 C s 47 -0.222436 4 C pz + 6 -0.209574 1 O s 20 -0.209574 2 O s + 4 0.201907 1 O py 18 -0.201907 2 O py + 48 -0.162712 4 C s 8 0.153880 1 O py + 22 -0.153880 2 O py 34 0.152978 3 C s - Vector 9 Occ=2.000000D+00 E=-5.364248D-01 Symmetry=a1 - MO Center= -7.5D-34, -5.5D-17, 1.7D-01, r^2= 2.5D+00 + Vector 9 Occ=2.000000D+00 E=-5.346257D-01 Symmetry=a1 + MO Center= 5.8D-19, -7.9D-17, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.330007 3 C pz 4 -0.265608 1 O py - 18 0.265608 2 O py 47 -0.258164 4 C pz - 8 -0.196247 1 O py 22 0.196247 2 O py - 51 -0.152473 4 C pz + 33 0.329462 3 C pz 4 -0.265668 1 O py + 18 0.265668 2 O py 47 -0.259365 4 C pz + 8 -0.195968 1 O py 22 0.195968 2 O py + 51 -0.153847 4 C pz - Vector 10 Occ=2.000000D+00 E=-5.340733D-01 Symmetry=b2 - MO Center= 8.0D-25, 1.5D-16, 6.2D-02, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-5.330791D-01 Symmetry=b2 + MO Center= -6.2D-23, 4.0D-17, 7.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.285263 3 C py 46 0.235961 4 C py - 5 -0.226655 1 O pz 19 0.226655 2 O pz - 9 -0.174746 1 O pz 23 0.174746 2 O pz - 4 -0.171299 1 O py 18 -0.171299 2 O py - 50 0.153401 4 C py + 32 0.283474 3 C py 46 0.237644 4 C py + 5 -0.225794 1 O pz 19 0.225794 2 O pz + 9 -0.173994 1 O pz 23 0.173994 2 O pz + 4 -0.170812 1 O py 18 -0.170812 2 O py + 50 0.154586 4 C py - Vector 11 Occ=2.000000D+00 E=-4.875683D-01 Symmetry=b1 - MO Center= 1.2D-18, 2.5D-17, -4.0D-01, r^2= 1.7D+00 + Vector 11 Occ=2.000000D+00 E=-4.867414D-01 Symmetry=b1 + MO Center= 8.9D-18, -3.4D-17, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.324099 1 O px 17 0.324099 2 O px - 31 0.289535 3 C px 7 0.245655 1 O px - 21 0.245655 2 O px 35 0.174831 3 C px + 3 0.322866 1 O px 17 0.322866 2 O px + 31 0.291035 3 C px 7 0.244124 1 O px + 21 0.244124 2 O px 35 0.173519 3 C px - Vector 12 Occ=2.000000D+00 E=-4.570927D-01 Symmetry=b2 - MO Center= -2.8D-33, -1.5D-17, 8.1D-01, r^2= 2.9D+00 + Vector 12 Occ=2.000000D+00 E=-4.542338D-01 Symmetry=b2 + MO Center= 2.0D-23, -9.9D-17, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.313447 4 C py 58 -0.245296 5 H s - 60 0.245296 6 H s 32 -0.216813 3 C py - 4 0.203452 1 O py 18 0.203452 2 O py - 57 -0.201295 5 H s 59 0.201295 6 H s - 8 0.161203 1 O py 22 0.161203 2 O py + 46 0.311399 4 C py 58 -0.245999 5 H s + 60 0.245999 6 H s 32 -0.218205 3 C py + 4 0.206980 1 O py 18 0.206980 2 O py + 57 -0.200597 5 H s 59 0.200597 6 H s + 8 0.164047 1 O py 22 0.164047 2 O py - Vector 13 Occ=2.000000D+00 E=-3.422029D-01 Symmetry=a1 - MO Center= 3.0D-20, -3.0D-16, -3.8D-01, r^2= 2.2D+00 + Vector 13 Occ=2.000000D+00 E=-3.390305D-01 Symmetry=a1 + MO Center= 3.5D-18, -3.7D-16, -3.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.384554 1 O pz 19 0.384554 2 O pz - 9 0.338761 1 O pz 23 0.338761 2 O pz - 48 -0.272520 4 C s 47 0.231152 4 C pz - 33 -0.197721 3 C pz + 5 0.385586 1 O pz 19 0.385586 2 O pz + 9 0.339015 1 O pz 23 0.339015 2 O pz + 48 -0.278735 4 C s 47 0.230400 4 C pz + 33 -0.197718 3 C pz - Vector 14 Occ=2.000000D+00 E=-3.357205D-01 Symmetry=a2 - MO Center= 2.9D-21, 3.7D-16, -7.0D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.327800D-01 Symmetry=a2 + MO Center= 2.1D-21, 9.3D-16, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.428591 1 O px 17 -0.428591 2 O px - 7 0.391957 1 O px 21 -0.391957 2 O px + 3 0.428561 1 O px 17 -0.428561 2 O px + 7 0.392000 1 O px 21 -0.392000 2 O px - Vector 15 Occ=2.000000D+00 E=-3.220231D-01 Symmetry=b2 - MO Center= 4.4D-23, 7.6D-17, -5.9D-01, r^2= 2.1D+00 + Vector 15 Occ=2.000000D+00 E=-3.183309D-01 Symmetry=b2 + MO Center= -2.5D-22, 1.4D-16, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.315989 1 O py 5 -0.315434 1 O pz - 18 0.315989 2 O py 19 0.315434 2 O pz - 8 0.286127 1 O py 22 0.286127 2 O py - 9 -0.259919 1 O pz 23 0.259919 2 O pz + 5 -0.317156 1 O pz 19 0.317156 2 O pz + 4 0.313642 1 O py 18 0.313642 2 O py + 8 0.284484 1 O py 22 0.284484 2 O py + 9 -0.261718 1 O pz 23 0.261718 2 O pz - Vector 16 Occ=2.000000D+00 E=-2.135046D-01 Symmetry=b1 - MO Center= -6.0D-18, -1.1D-16, 9.4D-01, r^2= 2.0D+00 + Vector 16 Occ=2.000000D+00 E=-2.108309D-01 Symmetry=b1 + MO Center= -6.3D-18, -4.3D-17, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.555237 4 C px 45 0.442033 4 C px - 3 -0.189140 1 O px 7 -0.188665 1 O px - 17 -0.189140 2 O px 21 -0.188665 2 O px + 49 0.553941 4 C px 45 0.441770 4 C px + 3 -0.191955 1 O px 7 -0.191116 1 O px + 17 -0.191955 2 O px 21 -0.191116 2 O px - Vector 17 Occ=0.000000D+00 E= 3.347326D-01 Symmetry=a1 - MO Center= 4.2D-21, -3.5D-16, 1.9D+00, r^2= 3.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.379831D-01 Symmetry=a1 + MO Center= 1.7D-20, 5.0D-17, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.965747 4 C s 58 -1.561097 5 H s - 60 -1.561097 6 H s 51 0.956279 4 C pz - 37 0.243087 3 C pz 47 0.190526 4 C pz - 6 0.168435 1 O s 20 0.168435 2 O s + 48 1.951525 4 C s 58 -1.562054 5 H s + 60 -1.562054 6 H s 51 0.964188 4 C pz + 37 0.254901 3 C pz 47 0.193611 4 C pz + 6 0.174003 1 O s 20 0.174003 2 O s - Vector 18 Occ=0.000000D+00 E= 3.537075D-01 Symmetry=b1 - MO Center= -2.9D-18, -9.8D-17, 9.9D-02, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 3.616119D-01 Symmetry=b1 + MO Center= 1.1D-17, 7.9D-16, 1.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.912480 3 C px 49 -0.589613 4 C px - 31 0.497056 3 C px 7 -0.407085 1 O px - 21 -0.407085 2 O px 3 -0.233849 1 O px - 17 -0.233849 2 O px 45 -0.166136 4 C px + 35 0.926622 3 C px 49 -0.605688 4 C px + 31 0.496749 3 C px 7 -0.411112 1 O px + 21 -0.411112 2 O px 3 -0.233400 1 O px + 17 -0.233400 2 O px 45 -0.163051 4 C px - Vector 19 Occ=0.000000D+00 E= 3.796339D-01 Symmetry=b2 - MO Center= -1.6D-23, -1.3D-16, 2.0D+00, r^2= 3.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.820241D-01 Symmetry=b2 + MO Center= -6.2D-25, -1.9D-16, 2.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.894552 4 C py 58 1.903047 5 H s - 60 -1.903047 6 H s 36 -0.543606 3 C py - 46 0.328365 4 C py 6 -0.215107 1 O s - 20 0.215107 2 O s + 50 1.925812 4 C py 58 1.919836 5 H s + 60 -1.919836 6 H s 36 -0.581748 3 C py + 46 0.328500 4 C py 6 -0.232870 1 O s + 20 0.232870 2 O s - Vector 20 Occ=0.000000D+00 E= 5.381204D-01 Symmetry=a1 - MO Center= 2.6D-24, 8.1D-17, 9.1D-01, r^2= 3.2D+00 + Vector 20 Occ=0.000000D+00 E= 5.446531D-01 Symmetry=a1 + MO Center= -1.3D-19, -6.3D-17, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 4.491787 3 C s 51 2.305042 4 C pz - 48 -1.942274 4 C s 6 -0.901488 1 O s - 20 -0.901488 2 O s 37 0.808113 3 C pz - 8 -0.521020 1 O py 22 0.521020 2 O py - 9 -0.349887 1 O pz 23 -0.349887 2 O pz + 34 4.639321 3 C s 51 2.436181 4 C pz + 48 -2.168168 4 C s 37 0.967987 3 C pz + 6 -0.868597 1 O s 20 -0.868597 2 O s + 8 -0.495862 1 O py 22 0.495862 2 O py + 9 -0.353360 1 O pz 23 -0.353360 2 O pz - Vector 21 Occ=0.000000D+00 E= 5.480782D-01 Symmetry=a1 - MO Center= -5.7D-21, -6.7D-17, -3.7D-02, r^2= 3.8D+00 + Vector 21 Occ=0.000000D+00 E= 5.493307D-01 Symmetry=a1 + MO Center= -1.0D-20, 6.3D-16, -1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 3.047695 3 C pz 48 -2.545805 4 C s - 51 1.828936 4 C pz 6 1.344833 1 O s - 20 1.344833 2 O s 8 0.836710 1 O py - 22 -0.836710 2 O py 33 0.284671 3 C pz - 30 0.242865 3 C s 34 -0.197226 3 C s + 37 3.040432 3 C pz 48 -2.554711 4 C s + 51 1.753304 4 C pz 6 1.388009 1 O s + 20 1.388009 2 O s 8 0.855971 1 O py + 22 -0.855971 2 O py 34 -0.317345 3 C s + 33 0.274970 3 C pz 30 0.239878 3 C s - Vector 22 Occ=0.000000D+00 E= 6.075702D-01 Symmetry=b2 - MO Center= 6.2D-22, -6.6D-16, 2.2D-01, r^2= 3.5D+00 + Vector 22 Occ=0.000000D+00 E= 6.134752D-01 Symmetry=b2 + MO Center= -1.4D-22, -1.7D-15, 2.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 3.282169 3 C py 6 1.870038 1 O s - 20 -1.870038 2 O s 50 -1.339206 4 C py - 58 -0.814478 5 H s 60 0.814478 6 H s - 9 0.712311 1 O pz 23 -0.712311 2 O pz - 8 0.544995 1 O py 22 0.544995 2 O py + 36 3.374205 3 C py 6 1.925733 1 O s + 20 -1.925733 2 O s 50 -1.384494 4 C py + 58 -0.812597 5 H s 60 0.812597 6 H s + 9 0.720915 1 O pz 23 -0.720915 2 O pz + 8 0.554252 1 O py 22 0.554252 2 O py - Vector 23 Occ=0.000000D+00 E= 8.516183D-01 Symmetry=b1 - MO Center= -1.4D-20, 4.6D-18, 4.9D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.530674D-01 Symmetry=b1 + MO Center= -9.3D-17, 2.5D-17, 5.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.916451 3 C px 31 -0.760856 3 C px - 45 -0.719929 4 C px 49 0.458005 4 C px + 35 0.919092 3 C px 31 -0.753490 3 C px + 45 -0.721428 4 C px 49 0.458372 4 C px - Vector 24 Occ=0.000000D+00 E= 9.223912D-01 Symmetry=a1 - MO Center= -9.3D-18, -1.9D-14, -3.5D-02, r^2= 2.6D+00 + Vector 24 Occ=0.000000D+00 E= 9.284183D-01 Symmetry=a1 + MO Center= 1.5D-16, -2.3D-14, -3.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.395648 3 C pz 48 -1.397362 4 C s - 30 0.834023 3 C s 33 -0.521255 3 C pz - 34 -0.504106 3 C s 6 0.446312 1 O s - 20 0.446312 2 O s 47 0.391848 4 C pz - 51 -0.375247 4 C pz 57 0.288811 5 H s + 37 1.810631 3 C pz 48 -1.445713 4 C s + 30 0.668340 3 C s 33 -0.657876 3 C pz + 6 0.473731 1 O s 20 0.473731 2 O s + 47 0.363505 4 C pz 5 -0.229409 1 O pz + 19 -0.229409 2 O pz 9 -0.205952 1 O pz - Vector 25 Occ=0.000000D+00 E= 9.353196D-01 Symmetry=a1 - MO Center= 4.6D-17, 2.6D-15, 8.5D-01, r^2= 2.4D+00 + Vector 25 Occ=0.000000D+00 E= 9.401324D-01 Symmetry=a1 + MO Center= -4.3D-17, 2.7D-15, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.623981 3 C pz 34 0.878199 3 C s - 51 0.803556 4 C pz 33 -0.689168 3 C pz - 44 -0.676610 4 C s 30 -0.480770 3 C s - 57 -0.449396 5 H s 59 -0.449396 6 H s - 6 0.271107 1 O s 20 0.271107 2 O s + 37 1.326347 3 C pz 34 0.972109 3 C s + 51 0.792412 4 C pz 44 -0.751351 4 C s + 30 -0.711280 3 C s 33 -0.508978 3 C pz + 48 0.511169 4 C s 57 -0.494603 5 H s + 59 -0.494603 6 H s 58 -0.193951 5 H s - Vector 26 Occ=0.000000D+00 E= 9.365995D-01 Symmetry=b1 - MO Center= 5.2D-18, -8.4D-18, 8.2D-01, r^2= 2.5D+00 + Vector 26 Occ=0.000000D+00 E= 9.403300D-01 Symmetry=b1 + MO Center= 1.6D-17, 7.4D-18, 8.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.209707 3 C px 49 -1.175937 4 C px - 45 0.851235 4 C px 31 -0.713120 3 C px + 35 1.220030 3 C px 49 -1.180090 4 C px + 45 0.848735 4 C px 31 -0.717676 3 C px center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.12519419 + x = 0.00000000 y = 0.00000000 z = -0.11262912 moments of inertia (a.u.) ------------------ - 308.075509764824 0.000000000000 0.000000000000 - 0.000000000000 160.856854115460 0.000000000000 - 0.000000000000 0.000000000000 147.218655649364 + 304.009226945583 0.000000000000 0.000000000000 + 0.000000000000 157.467209066588 0.000000000000 + 0.000000000000 0.000000000000 146.542017878995 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.86 2.88 0.98 2.25 0.02 + 2 O 8 8.99 2.00 0.86 2.88 0.98 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03 + 5 H 1 0.97 0.53 0.44 + 6 H 1 0.97 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.591953 0.000000 0.266141 + + 2 2 0 0 -20.971918 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.444920 0.000000 76.337178 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.125954 0.000000 91.737055 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.094658 -1.328688 0.000000 0.006394 0.005596 + 2 o 0.000000 2.094658 -1.328688 0.000000 -0.006394 0.005596 + 3 c 0.000000 0.000000 -0.116766 0.000000 0.000000 0.004281 + 4 c 0.000000 0.000000 2.515167 0.000000 0.000000 -0.012823 + 5 h 0.000000 -1.751526 3.567371 0.000000 -0.000031 -0.001325 + 6 h 0.000000 1.751526 3.567371 0.000000 0.000031 -0.001325 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 0.24 | + ---------------------------------------- + | WALL | 0.10 | 0.24 | + ---------------------------------------- + no constraints, skipping 0. + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -226.75734612 -1.5D-02 0.01547 0.00505 0.04532 0.14770 58.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28060 -0.00834 + 2 Stretch 2 3 1.28060 -0.00834 + 3 Stretch 3 4 1.39276 -0.01547 + 4 Stretch 4 5 1.08126 -0.00066 + 5 Stretch 4 6 1.08126 -0.00066 + 6 Bend 1 3 2 119.89460 0.00140 + 7 Bend 1 3 4 120.05270 -0.00070 + 8 Bend 2 3 4 120.05270 -0.00070 + 9 Bend 3 4 5 120.99475 -0.00042 + 10 Bend 3 4 6 120.99475 -0.00042 + 11 Bend 5 4 6 118.01050 0.00083 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10471459 -1.35655801 1.720 + 2 0.00000000 2.10471459 -1.35655801 1.720 + 3 0.00000000 0.00000000 -0.13006076 2.000 + 4 0.00000000 0.00000000 2.53241240 2.000 + 5 0.00000000 -1.74883644 3.59326593 1.300 + 6 0.00000000 1.74883644 3.59326593 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.367 angstrom**2 + molecular volume = 68.606 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 58.5s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 58.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.432735124439 + -elcefc- energy = -13.259533065585 + -efcefc- energy = 0.416865258803 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.409932682342 + -allefc- energy = -0.826797941145 -0.833730517606 + -ecos - energy = 12.849600383242 + Alternative 2 + -atmefc- energy = 12.432735124439 + -elcefc- energy = -13.259533065585 + -solnrg- energy = -0.413398970573 + -allefc- energy = -0.826797941145 + -ecos - energy = 12.846134095012 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7575164555 4.21D-02 1.20D-02 59.5 + Alternative 1 + -atmefc- energy = 12.435332586720 + -elcefc- energy = -13.262416277510 + -efcefc- energy = 0.417004798746 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410078892043 + -allefc- energy = -0.827083690789 -0.834009597492 + -ecos - energy = 12.852337385466 + Alternative 2 + -atmefc- energy = 12.435332586720 + -elcefc- energy = -13.262416277510 + -solnrg- energy = -0.413541845395 + -allefc- energy = -0.827083690789 + -ecos - energy = 12.848874432115 + 2 -226.7576533032 1.06D-03 2.80D-04 60.7 + Alternative 1 + -atmefc- energy = 12.435577966163 + -elcefc- energy = -13.262694521674 + -efcefc- energy = 0.417020548187 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410096007323 + -allefc- energy = -0.827116555511 -0.834041096375 + -ecos - energy = 12.852598514351 + Alternative 2 + -atmefc- energy = 12.435577966163 + -elcefc- energy = -13.262694521674 + -solnrg- energy = -0.413558277755 + -allefc- energy = -0.827116555511 + -ecos - energy = 12.849136243919 + 3 -226.7576526030 6.45D-05 2.56D-05 61.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576526030 + (electrostatic) solvation energy = 226.7576526030 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757652603038 + One-electron energy = -548.057096733245 + Two-electron energy = 203.762072453852 + Nuclear repulsion energy = 104.688235432437 + COSMO energy = 12.849136243919 + + Time for solution = 3.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4034 + 2 -20.4033 + 3 -11.2432 + 4 -11.0898 + 5 -1.2720 + 6 -1.1614 + 7 -0.8623 + 8 -0.6246 + 9 -0.5333 + 10 -0.5311 + 11 -0.4840 + 12 -0.4543 + 13 -0.3398 + 14 -0.3330 + 15 -0.3195 + 16 -0.2114 + 17 0.3367 + 18 0.3548 + 19 0.3815 + 20 0.5400 + 21 0.5507 + 22 0.6095 + 23 0.8541 + 24 0.9227 + 25 0.9377 + 26 0.9392 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.271955D+00 Symmetry=a1 + MO Center= -7.5D-18, -4.5D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297681 1 O s 20 0.297681 2 O s + 2 0.284621 1 O s 16 0.284621 2 O s + 30 0.238634 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.161441D+00 Symmetry=b2 + MO Center= -1.4D-21, 5.2D-16, -5.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.367263 1 O s 20 -0.367263 2 O s + 2 0.326608 1 O s 16 -0.326608 2 O s + 32 -0.223604 3 C py 1 -0.153493 1 O s + 15 0.153493 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.623452D-01 Symmetry=a1 + MO Center= -8.0D-19, -6.0D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323123 4 C s 48 0.317180 4 C s + 33 0.216776 3 C pz 43 -0.179386 4 C s + 30 0.161175 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.246300D-01 Symmetry=a1 + MO Center= -7.9D-18, -4.4D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.272172 3 C s 47 -0.221413 4 C pz + 6 -0.210466 1 O s 20 -0.210466 2 O s + 4 0.200067 1 O py 18 -0.200067 2 O py + 48 -0.161331 4 C s 34 0.158615 3 C s + 8 0.152159 1 O py 22 -0.152159 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.332695D-01 Symmetry=a1 + MO Center= 3.5D-19, 2.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330566 3 C pz 4 -0.266233 1 O py + 18 0.266233 2 O py 47 -0.257932 4 C pz + 8 -0.196953 1 O py 22 0.196953 2 O py + 51 -0.152550 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.311457D-01 Symmetry=b2 + MO Center= -2.0D-23, 5.8D-17, 8.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283853 3 C py 46 0.238493 4 C py + 5 -0.225444 1 O pz 19 0.225444 2 O pz + 9 -0.173917 1 O pz 23 0.173917 2 O pz + 4 -0.169624 1 O py 18 -0.169624 2 O py + 50 0.154181 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.840024D-01 Symmetry=b1 + MO Center= 6.1D-18, -3.7D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323987 1 O px 17 0.323987 2 O px + 31 0.289064 3 C px 7 0.245836 1 O px + 21 0.245836 2 O px 35 0.175526 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.542578D-01 Symmetry=b2 + MO Center= 5.2D-24, -6.0D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311696 4 C py 58 -0.244703 5 H s + 60 0.244703 6 H s 32 -0.218928 3 C py + 4 0.204209 1 O py 18 0.204209 2 O py + 57 -0.200399 5 H s 59 0.200399 6 H s + 8 0.161929 1 O py 22 0.161929 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.397565D-01 Symmetry=a1 + MO Center= 1.5D-18, -6.1D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384947 1 O pz 19 0.384947 2 O pz + 9 0.339118 1 O pz 23 0.339118 2 O pz + 48 -0.271876 4 C s 47 0.229983 4 C pz + 33 -0.197072 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.330472D-01 Symmetry=a2 + MO Center= 1.4D-21, -3.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428517 1 O px 17 -0.428517 2 O px + 7 0.391953 1 O px 21 -0.391953 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.194782D-01 Symmetry=b2 + MO Center= -1.2D-23, 1.2D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316059 1 O py 5 -0.315260 1 O pz + 18 0.316059 2 O py 19 0.315260 2 O pz + 8 0.286208 1 O py 22 0.286208 2 O py + 9 -0.259766 1 O pz 23 0.259766 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.114298D-01 Symmetry=b1 + MO Center= -2.2D-18, 7.4D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554207 4 C px 45 0.441750 4 C px + 3 -0.189847 1 O px 7 -0.189274 1 O px + 17 -0.189847 2 O px 21 -0.189274 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.366973D-01 Symmetry=a1 + MO Center= 1.3D-20, -7.6D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966137 4 C s 58 -1.560354 5 H s + 60 -1.560354 6 H s 51 0.955228 4 C pz + 37 0.240050 3 C pz 47 0.190564 4 C pz + 6 0.166090 1 O s 20 0.166090 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.547953D-01 Symmetry=b1 + MO Center= 1.6D-17, 7.8D-16, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.909534 3 C px 49 -0.589591 4 C px + 31 0.496887 3 C px 7 -0.404811 1 O px + 21 -0.404811 2 O px 3 -0.233361 1 O px + 17 -0.233361 2 O px 45 -0.167097 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.815172D-01 Symmetry=b2 + MO Center= 8.4D-27, 1.4D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.890150 4 C py 58 1.899554 5 H s + 60 -1.899554 6 H s 36 -0.538596 3 C py + 46 0.328374 4 C py 6 -0.211868 1 O s + 20 0.211868 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.400308D-01 Symmetry=a1 + MO Center= -9.6D-20, 2.8D-16, 9.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.475001 3 C s 51 2.294597 4 C pz + 48 -1.929656 4 C s 6 -0.898181 1 O s + 20 -0.898181 2 O s 37 0.799202 3 C pz + 8 -0.522886 1 O py 22 0.522886 2 O py + 9 -0.348789 1 O pz 23 -0.348789 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.507298D-01 Symmetry=a1 + MO Center= -2.7D-17, 9.5D-16, -2.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.039780 3 C pz 48 -2.547556 4 C s + 51 1.840614 4 C pz 6 1.329619 1 O s + 20 1.329619 2 O s 8 0.832060 1 O py + 22 -0.832060 2 O py 33 0.286535 3 C pz + 30 0.242794 3 C s 44 0.192831 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.095253D-01 Symmetry=b2 + MO Center= -1.2D-25, -1.6D-16, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.266050 3 C py 6 1.856874 1 O s + 20 -1.856874 2 O s 50 -1.338633 4 C py + 58 -0.817781 5 H s 60 0.817781 6 H s + 9 0.710127 1 O pz 23 -0.710127 2 O pz + 8 0.545574 1 O py 22 0.545574 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.541242D-01 Symmetry=b1 + MO Center= -2.0D-18, 3.5D-17, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.909582 3 C px 31 -0.757961 3 C px + 45 -0.723945 4 C px 49 0.464281 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.226963D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -5.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.394236 3 C pz 48 -1.375688 4 C s + 30 0.841913 3 C s 34 -0.542110 3 C s + 33 -0.529543 3 C pz 6 0.454850 1 O s + 20 0.454850 2 O s 47 0.382474 4 C pz + 51 -0.376845 4 C pz 57 0.284323 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.377160D-01 Symmetry=a1 + MO Center= -3.4D-17, 4.2D-15, 8.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.615736 3 C pz 34 0.878591 3 C s + 51 0.804721 4 C pz 33 -0.684429 3 C pz + 44 -0.679822 4 C s 30 -0.486452 3 C s + 57 -0.451552 5 H s 59 -0.451552 6 H s + 6 0.269307 1 O s 20 0.269307 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.391513D-01 Symmetry=b1 + MO Center= -1.1D-16, 4.4D-17, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213686 3 C px 49 -1.173528 4 C px + 45 0.847697 4 C px 31 -0.717533 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12628224 + + moments of inertia (a.u.) + ------------------ + 309.003735422201 0.000000000000 0.000000000000 + 0.000000000000 161.129756247835 0.000000000000 + 0.000000000000 0.000000000000 147.873979174365 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.629822 0.000000 -0.104286 + + 2 2 0 0 -21.026022 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.521240 0.000000 76.994034 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.265770 0.000000 93.847285 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-7.9D-04 hess= 4.8D-04 energy= -226.757653 mode=downhill + new step= 0.82 predicted energy= -226.757668 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11280476 -0.71518311 + 2 o 8.0000 0.00000000 1.11280476 -0.71518311 + 3 c 6.0000 0.00000000 0.00000000 -0.06755037 + 4 c 6.0000 0.00000000 0.00000000 1.33843900 + 5 h 1.0000 0.00000000 -0.92570419 1.89898865 + 6 h 1.0000 0.00000000 0.92570419 1.89898865 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8316563752 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0370775304 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10289608 -1.35150010 1.720 + 2 0.00000000 2.10289608 -1.35150010 1.720 + 3 0.00000000 0.00000000 -0.12765168 2.000 + 4 0.00000000 0.00000000 2.52928297 2.000 + 5 0.00000000 -1.74932726 3.58856820 1.300 + 6 0.00000000 1.74932726 3.58856820 1.300 + number of -cosmo- surface points = 2299 + molecular surface = 88.419 angstrom**2 + molecular volume = 68.611 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 62.2s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 62.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.440123084409 + -elcefc- energy = -13.267503422649 + -efcefc- energy = 0.417151112254 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410229225985 + -allefc- energy = -0.827380338240 -0.834302224509 + -ecos - energy = 12.857274196664 + Alternative 2 + -atmefc- energy = 12.440123084409 + -elcefc- energy = -13.267503422649 + -solnrg- energy = -0.413690169120 + -allefc- energy = -0.827380338240 + -ecos - energy = 12.853813253529 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 4 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576647865 7.58D-03 2.15D-03 63.3 + Alternative 1 + -atmefc- energy = 12.439710178738 + -elcefc- energy = -13.267046719076 + -efcefc- energy = 0.417129670788 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410206869549 + -allefc- energy = -0.827336540337 -0.834259341577 + -ecos - energy = 12.856839849527 + Alternative 2 + -atmefc- energy = 12.439710178738 + -elcefc- energy = -13.267046719076 + -solnrg- energy = -0.413668270169 + -allefc- energy = -0.827336540337 + -ecos - energy = 12.853378448907 + 2 -226.7576700462 1.17D-04 3.34D-05 64.5 + Alternative 1 + -atmefc- energy = 12.439660858890 + -elcefc- energy = -13.266990825820 + -efcefc- energy = 0.417126510185 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410203456746 + -allefc- energy = -0.827329966930 -0.834253020369 + -ecos - energy = 12.856787369074 + Alternative 2 + -atmefc- energy = 12.439660858890 + -elcefc- energy = -13.266990825820 + -solnrg- energy = -0.413664983465 + -allefc- energy = -0.827329966930 + -ecos - energy = 12.853325842355 + 3 -226.7576702012 1.34D-05 6.14D-06 65.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576702012 + (electrostatic) solvation energy = 226.7576702012 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757670201222 + One-electron energy = -548.353664988281 + Two-electron energy = 203.911012569511 + Nuclear repulsion energy = 104.831656375194 + COSMO energy = 12.853325842355 + + Time for solution = 3.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4030 + 2 -20.4029 + 3 -11.2422 + 4 -11.0891 + 5 -1.2727 + 6 -1.1619 + 7 -0.8628 + 8 -0.6244 + 9 -0.5335 + 10 -0.5315 + 11 -0.4845 + 12 -0.4543 + 13 -0.3396 + 14 -0.3330 + 15 -0.3193 + 16 -0.2113 + 17 0.3369 + 18 0.3560 + 19 0.3816 + 20 0.5409 + 21 0.5505 + 22 0.6102 + 23 0.8539 + 24 0.9238 + 25 0.9381 + 26 0.9394 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.272689D+00 Symmetry=a1 + MO Center= 1.8D-32, 1.7D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297231 1 O s 20 0.297231 2 O s + 2 0.284461 1 O s 16 0.284461 2 O s + 30 0.238997 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.161863D+00 Symmetry=b2 + MO Center= -1.4D-21, 8.0D-18, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366888 1 O s 20 -0.366888 2 O s + 2 0.326483 1 O s 16 -0.326483 2 O s + 32 -0.224293 3 C py 1 -0.153464 1 O s + 15 0.153464 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.628393D-01 Symmetry=a1 + MO Center= -7.2D-19, -4.1D-17, 9.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323042 4 C s 48 0.316838 4 C s + 33 0.217803 3 C pz 43 -0.179417 4 C s + 30 0.161127 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.243817D-01 Symmetry=a1 + MO Center= -1.6D-31, -1.5D-16, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271677 3 C s 47 -0.221621 4 C pz + 6 -0.210307 1 O s 20 -0.210307 2 O s + 4 0.200385 1 O py 18 -0.200385 2 O py + 48 -0.161610 4 C s 34 0.157619 3 C s + 8 0.152458 1 O py 22 -0.152458 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.335159D-01 Symmetry=a1 + MO Center= 2.8D-19, 1.1D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330381 3 C pz 4 -0.266144 1 O py + 18 0.266144 2 O py 47 -0.258189 4 C pz + 8 -0.196786 1 O py 22 0.196786 2 O py + 51 -0.152776 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.314946D-01 Symmetry=b2 + MO Center= -2.8D-23, 5.1D-17, 7.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.283781 3 C py 46 0.238351 4 C py + 5 -0.225500 1 O pz 19 0.225500 2 O pz + 9 -0.173923 1 O pz 23 0.173923 2 O pz + 4 -0.169837 1 O py 18 -0.169837 2 O py + 50 0.154269 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.844906D-01 Symmetry=b1 + MO Center= 6.8D-18, 3.6D-18, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323780 1 O px 17 0.323780 2 O px + 31 0.289420 3 C px 7 0.245522 1 O px + 21 0.245522 2 O px 35 0.175180 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.542555D-01 Symmetry=b2 + MO Center= 4.2D-24, 2.0D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.311645 4 C py 58 -0.244912 5 H s + 60 0.244912 6 H s 32 -0.218804 3 C py + 4 0.204712 1 O py 18 0.204712 2 O py + 57 -0.200433 5 H s 59 0.200433 6 H s + 8 0.162315 1 O py 22 0.162315 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.396209D-01 Symmetry=a1 + MO Center= -3.9D-19, -1.5D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.385068 1 O pz 19 0.385068 2 O pz + 9 0.339107 1 O pz 23 0.339107 2 O pz + 48 -0.273048 4 C s 47 0.230054 4 C pz + 33 -0.197172 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.329944D-01 Symmetry=a2 + MO Center= 1.4D-21, -3.0D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428522 1 O px 17 -0.428522 2 O px + 7 0.391964 1 O px 21 -0.391964 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.192661D-01 Symmetry=b2 + MO Center= 2.3D-24, 2.4D-18, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315626 1 O py 5 -0.315605 1 O pz + 18 0.315626 2 O py 19 0.315605 2 O pz + 8 0.285899 1 O py 22 0.285899 2 O py + 9 -0.260115 1 O pz 23 0.260115 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.113229D-01 Symmetry=b1 + MO Center= -2.9D-18, 4.7D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554150 4 C px 45 0.441741 4 C px + 3 -0.190235 1 O px 7 -0.189619 1 O px + 17 -0.190235 2 O px 21 -0.189619 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.369310D-01 Symmetry=a1 + MO Center= 8.8D-20, 8.0D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.963521 4 C s 58 -1.560682 5 H s + 60 -1.560682 6 H s 51 0.956887 4 C pz + 37 0.242718 3 C pz 47 0.191131 4 C pz + 6 0.167473 1 O s 20 0.167473 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.560280D-01 Symmetry=b1 + MO Center= -3.2D-18, 8.2D-18, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912586 3 C px 49 -0.592473 4 C px + 31 0.496856 3 C px 7 -0.405943 1 O px + 21 -0.405943 2 O px 3 -0.233369 1 O px + 17 -0.233369 2 O px 45 -0.166391 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.816108D-01 Symmetry=b2 + MO Center= -1.4D-27, 8.6D-17, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896567 4 C py 58 1.903247 5 H s + 60 -1.903247 6 H s 36 -0.546392 3 C py + 46 0.328401 4 C py 6 -0.215665 1 O s + 20 0.215665 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409065D-01 Symmetry=a1 + MO Center= 4.7D-19, 8.4D-17, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.505761 3 C s 51 2.313282 4 C pz + 48 -1.962254 4 C s 6 -0.898410 1 O s + 20 -0.898410 2 O s 37 0.817557 3 C pz + 8 -0.521417 1 O py 22 0.521417 2 O py + 9 -0.349272 1 O pz 23 -0.349272 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.504907D-01 Symmetry=a1 + MO Center= 1.9D-19, -2.0D-16, -3.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.043806 3 C pz 48 -2.557647 4 C s + 51 1.834664 4 C pz 6 1.336655 1 O s + 20 1.336655 2 O s 8 0.834407 1 O py + 22 -0.834407 2 O py 33 0.284868 3 C pz + 30 0.242189 3 C s 44 0.193857 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.102473D-01 Symmetry=b2 + MO Center= 1.9D-26, 1.1D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.285525 3 C py 6 1.869263 1 O s + 20 -1.869263 2 O s 50 -1.346819 4 C py + 58 -0.816838 5 H s 60 0.816838 6 H s + 9 0.712109 1 O pz 23 -0.712109 2 O pz + 8 0.547156 1 O py 22 0.547156 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.539409D-01 Symmetry=b1 + MO Center= 3.2D-21, -2.5D-18, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.911200 3 C px 31 -0.757135 3 C px + 45 -0.723545 4 C px 49 0.463290 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.238186D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -1.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.455600 3 C pz 48 -1.394316 4 C s + 30 0.820778 3 C s 33 -0.548824 3 C pz + 34 -0.474414 3 C s 6 0.456844 1 O s + 20 0.456844 2 O s 47 0.380168 4 C pz + 51 -0.339612 4 C pz 57 0.272014 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.381152D-01 Symmetry=a1 + MO Center= 1.6D-18, -8.3D-17, 9.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.589595 3 C pz 34 0.902104 3 C s + 51 0.803185 4 C pz 44 -0.695069 4 C s + 33 -0.660523 3 C pz 30 -0.522912 3 C s + 57 -0.457951 5 H s 59 -0.457951 6 H s + 6 0.259243 1 O s 20 0.259243 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.393624D-01 Symmetry=b1 + MO Center= 2.2D-17, -3.9D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.214905 3 C px 49 -1.174699 4 C px + 45 0.847846 4 C px 31 -0.717596 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12380508 + + moments of inertia (a.u.) + ------------------ + 308.094652526260 0.000000000000 0.000000000000 + 0.000000000000 160.461985170247 0.000000000000 + 0.000000000000 0.000000000000 147.632667356013 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.623092 0.000000 -0.037078 + + 2 2 0 0 -21.016346 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.507349 0.000000 76.875043 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.239307 0.000000 93.461888 + + + Parallel integral file used 12 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.102896 -1.351500 0.000000 -0.001876 -0.001108 + 2 o 0.000000 2.102896 -1.351500 0.000000 0.001876 -0.001108 + 3 c 0.000000 0.000000 -0.127652 0.000000 0.000000 0.003163 + 4 c 0.000000 0.000000 2.529283 0.000000 0.000000 -0.000911 + 5 h 0.000000 -1.749327 3.588568 0.000000 -0.000213 -0.000018 + 6 h 0.000000 1.749327 3.588568 0.000000 0.000213 -0.000018 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.15 | 0.27 | + ---------------------------------------- + | WALL | 0.15 | 0.27 | + ---------------------------------------- + no constraints, skipping 0. + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -226.75767020 -3.2D-04 0.00218 0.00084 0.01156 0.02284 66.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28754 0.00218 + 2 Stretch 2 3 1.28754 0.00218 + 3 Stretch 3 4 1.40599 -0.00095 + 4 Stretch 4 5 1.08219 0.00017 + 5 Stretch 4 6 1.08219 0.00017 + 6 Bend 1 3 2 119.60270 -0.00001 + 7 Bend 1 3 4 120.19865 0.00001 + 8 Bend 2 3 4 120.19865 0.00001 + 9 Bend 3 4 5 121.19652 -0.00005 + 10 Bend 3 4 6 121.19652 -0.00005 + 11 Bend 5 4 6 117.60695 0.00009 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09841605 -1.35293481 1.720 + 2 0.00000000 2.09841605 -1.35293481 1.720 + 3 0.00000000 0.00000000 -0.13050956 2.000 + 4 0.00000000 0.00000000 2.53041725 2.000 + 5 0.00000000 -1.74831508 3.59086471 1.300 + 6 0.00000000 1.74831508 3.59086471 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.580 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 66.5s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 66.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.439822738282 + -elcefc- energy = -13.267155720107 + -efcefc- energy = 0.417135893412 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410197088413 + -allefc- energy = -0.827332981825 -0.834271786825 + -ecos - energy = 12.856958631694 + Alternative 2 + -atmefc- energy = 12.439822738282 + -elcefc- energy = -13.267155720107 + -solnrg- energy = -0.413666490912 + -allefc- energy = -0.827332981825 + -ecos - energy = 12.853489229194 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576272026 1.07D-02 2.49D-03 67.4 + Alternative 1 + -atmefc- energy = 12.438620097194 + -elcefc- energy = -13.265755326221 + -efcefc- energy = 0.417039666512 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410095562515 + -allefc- energy = -0.827135229027 -0.834079333025 + -ecos - energy = 12.855659763707 + Alternative 2 + -atmefc- energy = 12.438620097194 + -elcefc- energy = -13.265755326221 + -solnrg- energy = -0.413567614514 + -allefc- energy = -0.827135229027 + -ecos - energy = 12.852187711708 + 2 -226.7576418045 5.64D-04 3.55D-04 68.6 + Alternative 1 + -atmefc- energy = 12.438358128058 + -elcefc- energy = -13.265446452718 + -efcefc- energy = 0.417016733738 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410071590922 + -allefc- energy = -0.827088324660 -0.834033467475 + -ecos - energy = 12.855374861795 + Alternative 2 + -atmefc- energy = 12.438358128058 + -elcefc- energy = -13.265446452718 + -solnrg- energy = -0.413544162330 + -allefc- energy = -0.827088324660 + -ecos - energy = 12.851902290388 + 3 -226.7576425435 1.28D-04 6.90D-05 69.9 + Alternative 1 + -atmefc- energy = 12.438301785975 + -elcefc- energy = -13.265379717963 + -efcefc- energy = 0.417011668268 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410066263720 + -allefc- energy = -0.827077931988 -0.834023336536 + -ecos - energy = 12.855313454243 + Alternative 2 + -atmefc- energy = 12.438301785975 + -elcefc- energy = -13.265379717963 + -solnrg- energy = -0.413538965994 + -allefc- energy = -0.827077931988 + -ecos - energy = 12.851840751969 + 4 -226.7576427101 2.87D-05 1.68D-05 71.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576427101 + (electrostatic) solvation energy = 226.7576427101 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757642710079 + One-electron energy = -548.509925377325 + Two-electron energy = 203.986894484758 + Nuclear repulsion energy = 104.913547430519 + COSMO energy = 12.851840751969 + + Time for solution = 4.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4029 + 2 -20.4028 + 3 -11.2420 + 4 -11.0887 + 5 -1.2743 + 6 -1.1628 + 7 -0.8620 + 8 -0.6244 + 9 -0.5341 + 10 -0.5316 + 11 -0.4853 + 12 -0.4545 + 13 -0.3396 + 14 -0.3331 + 15 -0.3193 + 16 -0.2109 + 17 0.3370 + 18 0.3568 + 19 0.3820 + 20 0.5410 + 21 0.5505 + 22 0.6104 + 23 0.8541 + 24 0.9257 + 25 0.9380 + 26 0.9391 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274287D+00 Symmetry=a1 + MO Center= -3.8D-19, 1.5D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296607 1 O s 20 0.296607 2 O s + 2 0.284434 1 O s 16 0.284434 2 O s + 30 0.239411 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.162800D+00 Symmetry=b2 + MO Center= 1.3D-32, 5.8D-17, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366365 1 O s 20 -0.366365 2 O s + 2 0.326396 1 O s 16 -0.326396 2 O s + 32 -0.225360 3 C py 1 -0.153447 1 O s + 15 0.153447 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.619823D-01 Symmetry=a1 + MO Center= -7.7D-19, 3.5D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323055 4 C s 48 0.317118 4 C s + 33 0.217467 3 C pz 43 -0.179433 4 C s + 30 0.160568 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.243767D-01 Symmetry=a1 + MO Center= -8.3D-19, -4.8D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271597 3 C s 47 -0.220257 4 C pz + 6 -0.210933 1 O s 20 -0.210933 2 O s + 4 0.201434 1 O py 18 -0.201434 2 O py + 48 -0.161040 4 C s 34 0.156504 3 C s + 8 0.153211 1 O py 22 -0.153211 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.340733D-01 Symmetry=a1 + MO Center= 1.7D-20, -7.0D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329936 3 C pz 4 -0.265740 1 O py + 18 0.265740 2 O py 47 -0.258081 4 C pz + 8 -0.196265 1 O py 22 0.196265 2 O py + 51 -0.152521 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.315667D-01 Symmetry=b2 + MO Center= -8.0D-34, 3.4D-17, 5.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285494 3 C py 46 0.235482 4 C py + 5 -0.226861 1 O pz 19 0.226861 2 O pz + 9 -0.174863 1 O pz 23 0.174863 2 O pz + 4 -0.171598 1 O py 18 -0.171598 2 O py + 50 0.153104 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.852639D-01 Symmetry=b1 + MO Center= 7.2D-18, -3.0D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324023 1 O px 17 0.324023 2 O px + 31 0.289742 3 C px 7 0.245485 1 O px + 21 0.245485 2 O px 35 0.174721 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.545211D-01 Symmetry=b2 + MO Center= -1.9D-33, -4.1D-17, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313577 4 C py 58 -0.245943 5 H s + 60 0.245943 6 H s 32 -0.216458 3 C py + 4 0.203380 1 O py 18 0.203380 2 O py + 57 -0.201447 5 H s 59 0.201447 6 H s + 8 0.161103 1 O py 22 0.161103 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.395684D-01 Symmetry=a1 + MO Center= 3.2D-19, 2.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384583 1 O pz 19 0.384583 2 O pz + 9 0.338700 1 O pz 23 0.338700 2 O pz + 48 -0.273200 4 C s 47 0.231173 4 C pz + 33 -0.197651 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.330668D-01 Symmetry=a2 + MO Center= -4.3D-24, -1.3D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428604 1 O px 17 -0.428604 2 O px + 7 0.391968 1 O px 21 -0.391968 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.193003D-01 Symmetry=b2 + MO Center= -4.3D-27, 1.0D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315973 1 O py 5 -0.315499 1 O pz + 18 0.315973 2 O py 19 0.315499 2 O pz + 8 0.286092 1 O py 22 0.286092 2 O py + 9 -0.259970 1 O pz 23 0.259970 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.108751D-01 Symmetry=b1 + MO Center= -2.5D-18, 5.3D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555387 4 C px 45 0.442164 4 C px + 3 -0.189122 1 O px 7 -0.188616 1 O px + 17 -0.189122 2 O px 21 -0.188616 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.370367D-01 Symmetry=a1 + MO Center= -1.6D-19, -9.2D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965547 4 C s 58 -1.561477 5 H s + 60 -1.561477 6 H s 51 0.957460 4 C pz + 37 0.243629 3 C pz 47 0.190760 4 C pz + 6 0.168815 1 O s 20 0.168815 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.568165D-01 Symmetry=b1 + MO Center= -2.5D-18, -6.6D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913920 3 C px 49 -0.590330 4 C px + 31 0.496976 3 C px 7 -0.407841 1 O px + 21 -0.407841 2 O px 3 -0.233974 1 O px + 17 -0.233974 2 O px 45 -0.165767 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.819506D-01 Symmetry=b2 + MO Center= 3.3D-26, 7.1D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.895873 4 C py 58 1.903447 5 H s + 60 -1.903447 6 H s 36 -0.546874 3 C py + 46 0.328466 4 C py 6 -0.216882 1 O s + 20 0.216882 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409982D-01 Symmetry=a1 + MO Center= 2.0D-19, -2.4D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.504461 3 C s 51 2.311156 4 C pz + 48 -1.949985 4 C s 6 -0.903772 1 O s + 20 -0.903772 2 O s 37 0.811503 3 C pz + 8 -0.521221 1 O py 22 0.521221 2 O py + 9 -0.350272 1 O pz 23 -0.350272 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.505355D-01 Symmetry=a1 + MO Center= -2.8D-18, -4.7D-16, -3.9D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.052224 3 C pz 48 -2.549831 4 C s + 51 1.829423 4 C pz 6 1.348822 1 O s + 20 1.348822 2 O s 8 0.837691 1 O py + 22 -0.837691 2 O py 33 0.284024 3 C pz + 30 0.242843 3 C s 34 -0.200013 3 C s + + Vector 22 Occ=0.000000D+00 E= 6.104313D-01 Symmetry=b2 + MO Center= -6.1D-27, -1.7D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.288785 3 C py 6 1.874765 1 O s + 20 -1.874765 2 O s 50 -1.340851 4 C py + 58 -0.813926 5 H s 60 0.813926 6 H s + 9 0.713118 1 O pz 23 -0.713118 2 O pz + 8 0.545008 1 O py 22 0.545008 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.540878D-01 Symmetry=b1 + MO Center= -1.7D-17, 2.2D-17, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917965 3 C px 31 -0.761140 3 C px + 45 -0.719140 4 C px 49 0.456800 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.257381D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -4.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.411190 3 C pz 48 -1.403825 4 C s + 30 0.827394 3 C s 33 -0.524916 3 C pz + 34 -0.483326 3 C s 6 0.445972 1 O s + 20 0.445972 2 O s 47 0.393223 4 C pz + 51 -0.367603 4 C pz 57 0.286278 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.379595D-01 Symmetry=a1 + MO Center= 1.6D-18, 8.4D-18, 8.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.619668 3 C pz 34 0.886888 3 C s + 51 0.806056 4 C pz 33 -0.683821 3 C pz + 44 -0.679642 4 C s 30 -0.489057 3 C s + 57 -0.451141 5 H s 59 -0.451141 6 H s + 6 0.268709 1 O s 20 0.268709 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.391079D-01 Symmetry=b1 + MO Center= -3.2D-19, 4.9D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209431 3 C px 49 -1.176657 4 C px + 45 0.851826 4 C px 31 -0.712472 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12487309 + + moments of inertia (a.u.) + ------------------ + 307.705077179654 0.000000000000 0.000000000000 + 0.000000000000 160.681658751240 0.000000000000 + 0.000000000000 0.000000000000 147.023418428415 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.610321 0.000000 -0.065781 + + 2 2 0 0 -21.019231 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.467793 0.000000 76.566810 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.272664 0.000000 93.595806 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-2.4D-05 hess= 5.2D-05 energy= -226.757643 mode=bracket + new step= 0.23 predicted energy= -226.757673 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11224956 -0.71536101 + 2 o 8.0000 0.00000000 1.11224956 -0.71536101 + 3 c 6.0000 0.00000000 0.00000000 -0.06790445 + 4 c 6.0000 0.00000000 0.00000000 1.33857960 + 5 h 1.0000 0.00000000 -0.92557880 1.89927330 + 6 h 1.0000 0.00000000 0.92557880 1.89927330 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8507907808 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0438014311 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10184690 -1.35183630 1.720 + 2 0.00000000 2.10184690 -1.35183630 1.720 + 3 0.00000000 0.00000000 -0.12832080 2.000 + 4 0.00000000 0.00000000 2.52954865 2.000 + 5 0.00000000 -1.74909031 3.58910611 1.300 + 6 0.00000000 1.74909031 3.58910611 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.584 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 71.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 71.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.438604732904 + -elcefc- energy = -13.265698420542 + -efcefc- energy = 0.417011927750 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410081759888 + -allefc- energy = -0.827093687638 -0.834023855500 + -ecos - energy = 12.855616660654 + Alternative 2 + -atmefc- energy = 12.438604732904 + -elcefc- energy = -13.265698420542 + -solnrg- energy = -0.413546843819 + -allefc- energy = -0.827093687638 + -ecos - energy = 12.852151576723 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576723577 8.21D-03 1.92D-03 72.4 + Alternative 1 + -atmefc- energy = 12.439545347882 + -elcefc- energy = -13.266791709195 + -efcefc- energy = 0.417086220177 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410160141136 + -allefc- energy = -0.827246361313 -0.834172440354 + -ecos - energy = 12.856631568059 + Alternative 2 + -atmefc- energy = 12.439545347882 + -elcefc- energy = -13.266791709195 + -solnrg- energy = -0.413623180656 + -allefc- energy = -0.827246361313 + -ecos - energy = 12.853168528539 + 2 -226.7576763842 4.05D-04 2.37D-04 73.8 + Alternative 1 + -atmefc- energy = 12.439729913565 + -elcefc- energy = -13.267010062117 + -efcefc- energy = 0.417102709490 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410177439062 + -allefc- energy = -0.827280148552 -0.834205418980 + -ecos - energy = 12.856832623055 + Alternative 2 + -atmefc- energy = 12.439729913565 + -elcefc- energy = -13.267010062117 + -solnrg- energy = -0.413640074276 + -allefc- energy = -0.827280148552 + -ecos - energy = 12.853369987841 + 3 -226.7576759083 9.22D-05 5.08D-05 75.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576759083 + (electrostatic) solvation energy = 226.7576759083 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757675908287 + One-electron energy = -548.390462842267 + Two-electron energy = 203.928626165364 + Nuclear repulsion energy = 104.850790780775 + COSMO energy = 12.853369987841 + + Time for solution = 3.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4030 + 2 -20.4029 + 3 -11.2421 + 4 -11.0890 + 5 -1.2731 + 6 -1.1621 + 7 -0.8626 + 8 -0.6244 + 9 -0.5337 + 10 -0.5315 + 11 -0.4847 + 12 -0.4543 + 13 -0.3396 + 14 -0.3330 + 15 -0.3193 + 16 -0.2112 + 17 0.3370 + 18 0.3562 + 19 0.3817 + 20 0.5409 + 21 0.5505 + 22 0.6103 + 23 0.8540 + 24 0.9243 + 25 0.9381 + 26 0.9393 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.273084D+00 Symmetry=a1 + MO Center= -8.6D-20, 1.1D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.297088 1 O s 20 0.297088 2 O s + 2 0.284455 1 O s 16 0.284455 2 O s + 30 0.239094 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.162104D+00 Symmetry=b2 + MO Center= -1.7D-24, -5.3D-16, -5.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366763 1 O s 20 -0.366763 2 O s + 2 0.326463 1 O s 16 -0.326463 2 O s + 32 -0.224544 3 C py 1 -0.153460 1 O s + 15 0.153460 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.626495D-01 Symmetry=a1 + MO Center= -7.3D-19, 5.4D-17, 9.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323039 4 C s 48 0.316902 4 C s + 33 0.217730 3 C pz 43 -0.179419 4 C s + 30 0.161002 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.243925D-01 Symmetry=a1 + MO Center= 7.8D-34, 4.5D-17, 2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271658 3 C s 47 -0.221279 4 C pz + 6 -0.210458 1 O s 20 -0.210458 2 O s + 4 0.200647 1 O py 18 -0.200647 2 O py + 48 -0.161482 4 C s 34 0.157352 3 C s + 8 0.152644 1 O py 22 -0.152644 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.336608D-01 Symmetry=a1 + MO Center= -1.0D-33, -4.6D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.330270 3 C pz 4 -0.266039 1 O py + 18 0.266039 2 O py 47 -0.258171 4 C pz + 8 -0.196652 1 O py 22 0.196652 2 O py + 51 -0.152739 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.315252D-01 Symmetry=b2 + MO Center= 5.5D-24, 1.7D-16, 7.3D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.284206 3 C py 46 0.237648 4 C py + 5 -0.225837 1 O pz 19 0.225837 2 O pz + 9 -0.174151 1 O pz 23 0.174151 2 O pz + 4 -0.170265 1 O py 18 -0.170265 2 O py + 50 0.153982 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.846898D-01 Symmetry=b1 + MO Center= 6.9D-18, -1.8D-18, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.323839 1 O px 17 0.323839 2 O px + 31 0.289498 3 C px 7 0.245513 1 O px + 21 0.245513 2 O px 35 0.175072 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.543271D-01 Symmetry=b2 + MO Center= -1.1D-24, 1.8D-17, 8.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.312114 4 C py 58 -0.245173 5 H s + 60 0.245173 6 H s 32 -0.218237 3 C py + 4 0.204394 1 O py 18 0.204394 2 O py + 57 -0.200682 5 H s 59 0.200682 6 H s + 8 0.162024 1 O py 22 0.162024 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.396262D-01 Symmetry=a1 + MO Center= -6.1D-19, 9.8D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384954 1 O pz 19 0.384954 2 O pz + 9 0.339006 1 O pz 23 0.339006 2 O pz + 48 -0.273098 4 C s 47 0.230325 4 C pz + 33 -0.197287 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.330291D-01 Symmetry=a2 + MO Center= -3.6D-24, 1.5D-17, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428542 1 O px 17 -0.428542 2 O px + 7 0.391964 1 O px 21 -0.391964 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.192949D-01 Symmetry=b2 + MO Center= 3.6D-24, -2.1D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315705 1 O py 5 -0.315580 1 O pz + 18 0.315705 2 O py 19 0.315580 2 O pz + 8 0.285942 1 O py 22 0.285942 2 O py + 9 -0.260075 1 O pz 23 0.260075 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.112286D-01 Symmetry=b1 + MO Center= -2.8D-18, -4.6D-18, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.554463 4 C px 45 0.441849 4 C px + 3 -0.189964 1 O px 7 -0.189365 1 O px + 17 -0.189964 2 O px 21 -0.189365 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.369540D-01 Symmetry=a1 + MO Center= 1.8D-20, -1.3D-16, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.963965 4 C s 58 -1.560867 5 H s + 60 -1.560867 6 H s 51 0.957047 4 C pz + 37 0.242953 3 C pz 47 0.191040 4 C pz + 6 0.167793 1 O s 20 0.167793 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.561992D-01 Symmetry=b1 + MO Center= -3.0D-18, 3.2D-17, 1.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912885 3 C px 49 -0.591940 4 C px + 31 0.496895 3 C px 7 -0.406392 1 O px + 21 -0.406392 2 O px 3 -0.233521 1 O px + 17 -0.233521 2 O px 45 -0.166233 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.816876D-01 Symmetry=b2 + MO Center= 2.4D-27, 3.5D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896386 4 C py 58 1.903276 5 H s + 60 -1.903276 6 H s 36 -0.546446 3 C py + 46 0.328416 4 C py 6 -0.215915 1 O s + 20 0.215915 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409205D-01 Symmetry=a1 + MO Center= -9.5D-18, 2.5D-16, 9.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.505472 3 C s 51 2.312545 4 C pz + 48 -1.959087 4 C s 6 -0.899830 1 O s + 20 -0.899830 2 O s 37 0.815762 3 C pz + 8 -0.521476 1 O py 22 0.521476 2 O py + 9 -0.349497 1 O pz 23 -0.349497 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.504924D-01 Symmetry=a1 + MO Center= 2.5D-18, -2.1D-16, -3.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.045838 3 C pz 48 -2.556063 4 C s + 51 1.833688 4 C pz 6 1.339376 1 O s + 20 1.339376 2 O s 8 0.835106 1 O py + 22 -0.835106 2 O py 33 0.284692 3 C pz + 30 0.242359 3 C s 44 0.193882 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.102692D-01 Symmetry=b2 + MO Center= 3.6D-26, -2.0D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.286323 3 C py 6 1.870566 1 O s + 20 -1.870566 2 O s 50 -1.345445 4 C py + 58 -0.816182 5 H s 60 0.816182 6 H s + 9 0.712346 1 O pz 23 -0.712346 2 O pz + 8 0.546650 1 O py 22 0.546650 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.539627D-01 Symmetry=b1 + MO Center= 3.7D-21, -2.2D-19, 5.0D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.912842 3 C px 31 -0.758108 3 C px + 45 -0.722477 4 C px 49 0.461717 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.242565D-01 Symmetry=a1 + MO Center= 1.1D-16, -2.0D-14, -9.0D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.447125 3 C pz 48 -1.396250 4 C s + 30 0.821872 3 C s 33 -0.544164 3 C pz + 34 -0.475553 3 C s 6 0.454631 1 O s + 20 0.454631 2 O s 47 0.382974 4 C pz + 51 -0.345143 4 C pz 57 0.274800 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.380681D-01 Symmetry=a1 + MO Center= 3.4D-18, 1.5D-16, 9.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.595035 3 C pz 34 0.899125 3 C s + 51 0.804435 4 C pz 44 -0.691723 4 C s + 33 -0.665376 3 C pz 30 -0.516051 3 C s + 57 -0.456754 5 H s 59 -0.456754 6 H s + 6 0.260971 1 O s 20 0.260971 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.392943D-01 Symmetry=b1 + MO Center= -1.6D-18, -6.6D-18, 8.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.213589 3 C px 49 -1.175186 4 C px + 45 0.848811 4 C px 31 -0.716359 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12405526 + + moments of inertia (a.u.) + ------------------ + 308.003299565282 0.000000000000 0.000000000000 + 0.000000000000 160.513428106250 0.000000000000 + 0.000000000000 0.000000000000 147.489871459032 Mulliken analysis of the total density -------------------------------------- @@ -19990,14 +17096,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 0.615665 0.000000 -0.074642 + 1 0 0 1 0.619672 0.000000 -0.043801 - 2 2 0 0 -21.022007 0.000000 0.000000 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -28.477123 0.000000 76.665587 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -28.268249 0.000000 93.689036 + 2 2 0 0 -21.017074 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.497893 0.000000 76.802800 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.247651 0.000000 93.493243 Parallel integral file used 13 records with 0 large values @@ -20018,25 +17124,2209 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 -2.099853 -1.353996 0.000000 0.000159 -0.000020 - 2 o 0.000000 2.099853 -1.353996 0.000000 -0.000159 -0.000020 - 3 c 0.000000 0.000000 -0.130641 0.000000 0.000000 0.000071 - 4 c 0.000000 0.000000 2.531748 0.000000 0.000000 -0.000043 - 5 h 0.000000 -1.748640 3.591326 0.000000 -0.000012 0.000006 - 6 h 0.000000 1.748640 3.591326 0.000000 0.000012 0.000006 + 1 o 0.000000 -2.101847 -1.351836 0.000000 -0.001268 -0.000889 + 2 o 0.000000 2.101847 -1.351836 0.000000 0.001268 -0.000889 + 3 c 0.000000 0.000000 -0.128321 0.000000 0.000000 0.002459 + 4 c 0.000000 0.000000 2.529549 0.000000 0.000000 -0.000670 + 5 h 0.000000 -1.749090 3.589106 0.000000 -0.000163 -0.000005 + 6 h 0.000000 1.749090 3.589106 0.000000 0.000163 -0.000005 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.12 | 0.17 | + | CPU | 0.11 | 0.23 | ---------------------------------------- - | WALL | 0.12 | 0.17 | + | WALL | 0.11 | 0.23 | ---------------------------------------- - no constraints, skipping 0.0000000000000000 + no constraints, skipping 0. Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 +@ 3 -226.75767591 -5.7D-06 0.00154 0.00059 0.00045 0.00105 75.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28697 0.00154 + 2 Stretch 2 3 1.28697 0.00154 + 3 Stretch 3 4 1.40648 -0.00068 + 4 Stretch 4 5 1.08216 0.00014 + 5 Stretch 4 6 1.08216 0.00014 + 6 Bend 1 3 2 119.59139 -0.00011 + 7 Bend 1 3 4 120.20430 0.00006 + 8 Bend 2 3 4 120.20430 0.00006 + 9 Bend 3 4 5 121.20649 -0.00003 + 10 Bend 3 4 6 121.20649 -0.00003 + 11 Bend 5 4 6 117.58702 0.00006 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10053355 -1.35115163 1.720 + 2 0.00000000 2.10053355 -1.35115163 1.720 + 3 0.00000000 0.00000000 -0.13113533 2.000 + 4 0.00000000 0.00000000 2.52954003 2.000 + 5 0.00000000 -1.74828369 3.58983302 1.300 + 6 0.00000000 1.74828369 3.58983302 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.579 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 75.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 75.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.440501937240 + -elcefc- energy = -13.267758004333 + -efcefc- energy = 0.417090415835 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410165651258 + -allefc- energy = -0.827256067093 -0.834180831671 + -ecos - energy = 12.857592353075 + Alternative 2 + -atmefc- energy = 12.440501937240 + -elcefc- energy = -13.267758004333 + -solnrg- energy = -0.413628033547 + -allefc- energy = -0.827256067093 + -ecos - energy = 12.854129970786 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576744391 7.60D-03 1.83D-03 76.6 + Alternative 1 + -atmefc- energy = 12.439660086171 + -elcefc- energy = -13.266774091415 + -efcefc- energy = 0.417021455704 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410092549540 + -allefc- energy = -0.827114005244 -0.834042911408 + -ecos - energy = 12.856681541875 + Alternative 2 + -atmefc- energy = 12.439660086171 + -elcefc- energy = -13.266774091415 + -solnrg- energy = -0.413557002622 + -allefc- energy = -0.827114005244 + -ecos - energy = 12.853217088793 + 2 -226.7576825930 3.68D-04 2.17D-04 77.9 + Alternative 1 + -atmefc- energy = 12.439491774887 + -elcefc- energy = -13.266574916342 + -efcefc- energy = 0.417006402425 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410076739030 + -allefc- energy = -0.827083141455 -0.834012804850 + -ecos - energy = 12.856498177312 + Alternative 2 + -atmefc- energy = 12.439491774887 + -elcefc- energy = -13.266574916342 + -solnrg- energy = -0.413541570727 + -allefc- energy = -0.827083141455 + -ecos - energy = 12.853033345615 + 3 -226.7576830975 8.41D-05 4.65D-05 79.1 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576830975 + (electrostatic) solvation energy = 226.7576830975 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757683097522 + One-electron energy = -548.480928842317 + Two-electron energy = 203.971569628406 + Nuclear repulsion energy = 104.898642770775 + COSMO energy = 12.853033345615 + + Time for solution = 3.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4031 + 2 -20.4030 + 3 -11.2421 + 4 -11.0887 + 5 -1.2741 + 6 -1.1630 + 7 -0.8620 + 8 -0.6244 + 9 -0.5340 + 10 -0.5317 + 11 -0.4852 + 12 -0.4546 + 13 -0.3394 + 14 -0.3333 + 15 -0.3196 + 16 -0.2109 + 17 0.3371 + 18 0.3566 + 19 0.3820 + 20 0.5410 + 21 0.5503 + 22 0.6106 + 23 0.8541 + 24 0.9253 + 25 0.9379 + 26 0.9391 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274087D+00 Symmetry=a1 + MO Center= -2.2D-19, -5.5D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296745 1 O s 20 0.296745 2 O s + 2 0.284441 1 O s 16 0.284441 2 O s + 30 0.239384 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.162976D+00 Symmetry=b2 + MO Center= -1.1D-24, 1.0D-16, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366379 1 O s 20 -0.366379 2 O s + 2 0.326376 1 O s 16 -0.326376 2 O s + 32 -0.225301 3 C py 1 -0.153434 1 O s + 15 0.153434 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.619867D-01 Symmetry=a1 + MO Center= -8.0D-19, 1.0D-16, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323034 4 C s 48 0.317039 4 C s + 33 0.217451 3 C pz 43 -0.179423 4 C s + 30 0.160518 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.244411D-01 Symmetry=a1 + MO Center= -2.6D-32, -1.2D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271619 3 C s 47 -0.220242 4 C pz + 6 -0.211026 1 O s 20 -0.211026 2 O s + 4 0.201598 1 O py 18 -0.201598 2 O py + 48 -0.160932 4 C s 34 0.156730 3 C s + 8 0.153285 1 O py 22 -0.153285 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.339910D-01 Symmetry=a1 + MO Center= 8.8D-20, -1.6D-16, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329979 3 C pz 4 -0.265511 1 O py + 18 0.265511 2 O py 47 -0.258128 4 C pz + 8 -0.196079 1 O py 22 0.196079 2 O py + 51 -0.152407 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.316550D-01 Symmetry=b2 + MO Center= -3.0D-24, 1.5D-18, 5.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285497 3 C py 46 0.235392 4 C py + 5 -0.226733 1 O pz 19 0.226733 2 O pz + 9 -0.174801 1 O pz 23 0.174801 2 O pz + 4 -0.171908 1 O py 18 -0.171908 2 O py + 50 0.153080 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.852318D-01 Symmetry=b1 + MO Center= 7.0D-18, -9.9D-17, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324030 1 O px 17 0.324030 2 O px + 31 0.289687 3 C px 7 0.245508 1 O px + 21 0.245508 2 O px 35 0.174783 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.545716D-01 Symmetry=b2 + MO Center= 2.3D-24, 4.1D-17, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313569 4 C py 58 -0.245937 5 H s + 60 0.245937 6 H s 32 -0.216437 3 C py + 4 0.203743 1 O py 18 0.203743 2 O py + 57 -0.201437 5 H s 59 0.201437 6 H s + 8 0.161424 1 O py 22 0.161424 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.394466D-01 Symmetry=a1 + MO Center= -9.0D-20, 4.7D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384729 1 O pz 19 0.384729 2 O pz + 9 0.338796 1 O pz 23 0.338796 2 O pz + 48 -0.273467 4 C s 47 0.231221 4 C pz + 33 -0.197720 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.332564D-01 Symmetry=a2 + MO Center= -4.2D-24, -2.7D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428575 1 O px 17 -0.428575 2 O px + 7 0.391911 1 O px 21 -0.391911 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.195882D-01 Symmetry=b2 + MO Center= 2.4D-24, -1.1D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315238 1 O py 5 -0.316002 1 O pz + 18 0.315238 2 O py 19 0.316002 2 O pz + 8 0.285396 1 O py 22 0.285396 2 O py + 9 -0.260467 1 O pz 23 0.260467 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.108506D-01 Symmetry=b1 + MO Center= -2.9D-18, -1.5D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555327 4 C px 45 0.442100 4 C px + 3 -0.189286 1 O px 7 -0.188751 1 O px + 17 -0.189286 2 O px 21 -0.188751 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.370829D-01 Symmetry=a1 + MO Center= 1.3D-20, -5.2D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965880 4 C s 58 -1.561609 5 H s + 60 -1.561609 6 H s 51 0.957457 4 C pz + 37 0.243321 3 C pz 47 0.190869 4 C pz + 6 0.168767 1 O s 20 0.168767 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.566252D-01 Symmetry=b1 + MO Center= -2.7D-18, 2.9D-19, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913597 3 C px 49 -0.590398 4 C px + 31 0.496965 3 C px 7 -0.407544 1 O px + 21 -0.407544 2 O px 3 -0.233958 1 O px + 17 -0.233958 2 O px 45 -0.165763 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.819904D-01 Symmetry=b2 + MO Center= -1.1D-24, -1.7D-15, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896734 4 C py 58 1.904047 5 H s + 60 -1.904047 6 H s 36 -0.548249 3 C py + 46 0.328517 4 C py 6 -0.217507 1 O s + 20 0.217507 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409662D-01 Symmetry=a1 + MO Center= 2.0D-19, -7.1D-17, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.505057 3 C s 51 2.307733 4 C pz + 48 -1.947138 4 C s 6 -0.905306 1 O s + 20 -0.905306 2 O s 37 0.808521 3 C pz + 8 -0.523505 1 O py 22 0.523505 2 O py + 9 -0.349165 1 O pz 23 -0.349165 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.503477D-01 Symmetry=a1 + MO Center= -1.2D-18, -1.9D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.045475 3 C pz 48 -2.550340 4 C s + 51 1.832158 4 C pz 6 1.340819 1 O s + 20 1.340819 2 O s 8 0.834747 1 O py + 22 -0.834747 2 O py 33 0.284610 3 C pz + 30 0.241964 3 C s 44 0.193373 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.106125D-01 Symmetry=b2 + MO Center= 2.4D-26, 7.2D-17, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.294094 3 C py 6 1.877866 1 O s + 20 -1.877866 2 O s 50 -1.341829 4 C py + 58 -0.813608 5 H s 60 0.813608 6 H s + 9 0.712636 1 O pz 23 -0.712636 2 O pz + 8 0.547265 1 O py 22 0.547265 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.540822D-01 Symmetry=b1 + MO Center= -8.6D-18, 6.4D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.918044 3 C px 31 -0.761233 3 C px + 45 -0.719010 4 C px 49 0.456712 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.252529D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -7.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.431156 3 C pz 48 -1.399295 4 C s + 30 0.822104 3 C s 33 -0.536839 3 C pz + 34 -0.473427 3 C s 6 0.448661 1 O s + 20 0.448661 2 O s 47 0.388039 4 C pz + 51 -0.355287 4 C pz 57 0.279304 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.378981D-01 Symmetry=a1 + MO Center= 2.2D-18, -6.0D-17, 8.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.597982 3 C pz 34 0.896084 3 C s + 51 0.809798 4 C pz 44 -0.682697 4 C s + 33 -0.675659 3 C pz 30 -0.502671 3 C s + 57 -0.455029 5 H s 59 -0.455029 6 H s + 6 0.260493 1 O s 20 0.260493 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.390943D-01 Symmetry=b1 + MO Center= -6.4D-20, -1.5D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209179 3 C px 49 -1.176590 4 C px + 45 0.851949 4 C px 31 -0.712492 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12423646 + + moments of inertia (a.u.) + ------------------ + 307.778002680128 0.000000000000 0.000000000000 + 0.000000000000 160.470375422553 0.000000000000 + 0.000000000000 0.000000000000 147.307627257575 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.607251 0.000000 -0.048332 + + 2 2 0 0 -21.019309 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.481971 0.000000 76.708851 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.261176 0.000000 93.478190 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-05 hess= 4.5D-06 energy= -226.757683 mode=downhill + new step= 1.29 predicted energy= -226.757683 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11135195 -0.71489356 + 2 o 8.0000 0.00000000 1.11135195 -0.71489356 + 3 c 6.0000 0.00000000 0.00000000 -0.06982688 + 4 c 6.0000 0.00000000 0.00000000 1.33857385 + 5 h 1.0000 0.00000000 -0.92502777 1.89976993 + 6 h 1.0000 0.00000000 0.92502777 1.89976993 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.9125958605 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0496529459 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10015066 -1.35095293 1.720 + 2 0.00000000 2.10015066 -1.35095293 1.720 + 3 0.00000000 0.00000000 -0.13195367 2.000 + 4 0.00000000 0.00000000 2.52953779 2.000 + 5 0.00000000 -1.74804902 3.59004461 1.300 + 6 0.00000000 1.74804902 3.59004461 1.300 + number of -cosmo- surface points = 2295 + molecular surface = 88.263 angstrom**2 + molecular volume = 68.509 angstrom**3 + G(cav/disp) = 1.301 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 79.5s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 79.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.439132694079 + -elcefc- energy = -13.266186196627 + -efcefc- energy = 0.416997382446 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410056120101 + -allefc- energy = -0.827053502548 -0.833994764893 + -ecos - energy = 12.856130076525 + Alternative 2 + -atmefc- energy = 12.439132694079 + -elcefc- energy = -13.266186196627 + -solnrg- energy = -0.413526751274 + -allefc- energy = -0.827053502548 + -ecos - energy = 12.852659445353 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576699494 2.24D-03 5.47D-04 80.4 + Alternative 1 + -atmefc- energy = 12.438802279457 + -elcefc- energy = -13.265801601782 + -efcefc- energy = 0.416971079243 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410028243082 + -allefc- energy = -0.826999322325 -0.833942158486 + -ecos - energy = 12.855773358700 + Alternative 2 + -atmefc- energy = 12.438802279457 + -elcefc- energy = -13.265801601782 + -solnrg- energy = -0.413499661163 + -allefc- energy = -0.826999322325 + -ecos - energy = 12.852301940620 + 2 -226.7576714362 1.36D-04 7.88D-05 81.8 + Alternative 1 + -atmefc- energy = 12.438739026710 + -elcefc- energy = -13.265726898256 + -efcefc- energy = 0.416965498781 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410022372765 + -allefc- energy = -0.826987871546 -0.833930997563 + -ecos - energy = 12.855704525491 + Alternative 2 + -atmefc- energy = 12.438739026710 + -elcefc- energy = -13.265726898256 + -solnrg- energy = -0.413493935773 + -allefc- energy = -0.826987871546 + -ecos - energy = 12.852232962483 + 3 -226.7576716215 3.14D-05 1.87D-05 82.9 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576716215 + (electrostatic) solvation energy = 226.7576716215 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757671621474 + One-electron energy = -548.506157206960 + Two-electron energy = 203.983656762487 + Nuclear repulsion energy = 104.912595860515 + COSMO energy = 12.852232962483 + + Time for solution = 3.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4031 + 2 -20.4030 + 3 -11.2421 + 4 -11.0886 + 5 -1.2744 + 6 -1.1632 + 7 -0.8618 + 8 -0.6244 + 9 -0.5341 + 10 -0.5317 + 11 -0.4854 + 12 -0.4546 + 13 -0.3394 + 14 -0.3333 + 15 -0.3197 + 16 -0.2107 + 17 0.3371 + 18 0.3568 + 19 0.3821 + 20 0.5410 + 21 0.5503 + 22 0.6107 + 23 0.8541 + 24 0.9255 + 25 0.9379 + 26 0.9390 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274370D+00 Symmetry=a1 + MO Center= -2.6D-19, -8.9D-17, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296645 1 O s 20 0.296645 2 O s + 2 0.284440 1 O s 16 0.284440 2 O s + 30 0.239472 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163221D+00 Symmetry=b2 + MO Center= 1.9D-25, 6.5D-17, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366271 1 O s 20 -0.366271 2 O s + 2 0.326352 1 O s 16 -0.326352 2 O s + 32 -0.225522 3 C py 1 -0.153427 1 O s + 15 0.153427 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.617814D-01 Symmetry=a1 + MO Center= -8.2D-19, 7.6D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323031 4 C s 48 0.317082 4 C s + 33 0.217369 3 C pz 43 -0.179424 4 C s + 30 0.160384 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.244477D-01 Symmetry=a1 + MO Center= -1.8D-19, -1.9D-18, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271609 3 C s 47 -0.219925 4 C pz + 6 -0.211189 1 O s 20 -0.211189 2 O s + 4 0.201884 1 O py 18 -0.201884 2 O py + 48 -0.160747 4 C s 34 0.156515 3 C s + 8 0.153479 1 O py 22 -0.153479 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.340785D-01 Symmetry=a1 + MO Center= 2.6D-20, -1.5D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329891 3 C pz 4 -0.265349 1 O py + 18 0.265349 2 O py 47 -0.258121 4 C pz + 8 -0.195905 1 O py 22 0.195905 2 O py + 51 -0.152339 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.316858D-01 Symmetry=b2 + MO Center= -5.4D-24, 4.6D-18, 5.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285888 3 C py 46 0.234709 4 C py + 5 -0.227000 1 O pz 19 0.227000 2 O pz + 9 -0.174998 1 O pz 23 0.174998 2 O pz + 4 -0.172396 1 O py 18 -0.172396 2 O py + 50 0.152804 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.853754D-01 Symmetry=b1 + MO Center= 7.1D-18, -6.9D-17, -4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324091 1 O px 17 0.324091 2 O px + 31 0.289747 3 C px 7 0.245509 1 O px + 21 0.245509 2 O px 35 0.174684 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.546318D-01 Symmetry=b2 + MO Center= 3.0D-24, 9.3D-18, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313993 4 C py 58 -0.246197 5 H s + 60 0.246197 6 H s 32 -0.215897 3 C py + 4 0.203542 1 O py 18 0.203542 2 O py + 57 -0.201664 5 H s 59 0.201664 6 H s + 8 0.161238 1 O py 22 0.161238 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.393868D-01 Symmetry=a1 + MO Center= 9.1D-22, 1.4D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384661 1 O pz 19 0.384661 2 O pz + 9 0.338728 1 O pz 23 0.338728 2 O pz + 48 -0.273616 4 C s 47 0.231485 4 C pz + 33 -0.197843 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.333097D-01 Symmetry=a2 + MO Center= -4.3D-24, -1.3D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428588 1 O px 17 -0.428588 2 O px + 7 0.391893 1 O px 21 -0.391893 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.196675D-01 Symmetry=b2 + MO Center= 6.5D-25, -2.9D-16, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315102 1 O py 5 -0.316124 1 O pz + 18 0.315102 2 O py 19 0.316124 2 O pz + 8 0.285236 1 O py 22 0.285236 2 O py + 9 -0.260581 1 O pz 23 0.260581 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.107318D-01 Symmetry=b1 + MO Center= -2.9D-18, 2.8D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555618 4 C px 45 0.442183 4 C px + 3 -0.189072 1 O px 7 -0.188543 1 O px + 17 -0.189072 2 O px 21 -0.188543 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.371235D-01 Symmetry=a1 + MO Center= 7.4D-21, -4.6D-18, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.966451 4 C s 58 -1.561830 5 H s + 60 -1.561830 6 H s 51 0.957586 4 C pz + 37 0.243428 3 C pz 47 0.190824 4 C pz + 6 0.169047 1 O s 20 0.169047 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.567634D-01 Symmetry=b1 + MO Center= -2.6D-18, -6.3D-17, 9.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913805 3 C px 49 -0.589917 4 C px + 31 0.496996 3 C px 7 -0.407890 1 O px + 21 -0.407890 2 O px 3 -0.234094 1 O px + 17 -0.234094 2 O px 45 -0.165595 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.820828D-01 Symmetry=b2 + MO Center= 2.5D-27, -9.1D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896864 4 C py 58 1.904280 5 H s + 60 -1.904280 6 H s 36 -0.548815 3 C py + 46 0.328551 4 C py 6 -0.217994 1 O s + 20 0.217994 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409885D-01 Symmetry=a1 + MO Center= 3.8D-20, -9.2D-18, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.504911 3 C s 51 2.306453 4 C pz + 48 -1.943829 4 C s 6 -0.906810 1 O s + 20 -0.906810 2 O s 37 0.806607 3 C pz + 8 -0.524042 1 O py 22 0.524042 2 O py + 9 -0.349077 1 O pz 23 -0.349077 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.503110D-01 Symmetry=a1 + MO Center= -2.2D-18, 3.5D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.045375 3 C pz 48 -2.548585 4 C s + 51 1.831580 4 C pz 6 1.341307 1 O s + 20 1.341307 2 O s 8 0.834684 1 O py + 22 -0.834684 2 O py 33 0.284572 3 C pz + 30 0.241822 3 C s 44 0.193221 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.107384D-01 Symmetry=b2 + MO Center= 1.7D-26, 2.0D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.296246 3 C py 6 1.879935 1 O s + 20 -1.879935 2 O s 50 -1.340721 4 C py + 58 -0.812840 5 H s 60 0.812840 6 H s + 9 0.712718 1 O pz 23 -0.712718 2 O pz + 8 0.547447 1 O py 22 0.547447 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.541354D-01 Symmetry=b1 + MO Center= -1.1D-17, 8.0D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.919516 3 C px 31 -0.762108 3 C px + 45 -0.718029 4 C px 49 0.455296 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.255486D-01 Symmetry=a1 + MO Center= 1.1D-16, -2.0D-14, -6.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.426102 3 C pz 48 -1.400229 4 C s + 30 0.822256 3 C s 33 -0.534504 3 C pz + 34 -0.473016 3 C s 6 0.446858 1 O s + 20 0.446858 2 O s 47 0.389574 4 C pz + 51 -0.358475 4 C pz 57 0.280733 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.378581D-01 Symmetry=a1 + MO Center= 1.8D-18, -7.1D-17, 8.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.599078 3 C pz 34 0.895084 3 C s + 51 0.811223 4 C pz 33 -0.678788 3 C pz + 44 -0.679971 4 C s 30 -0.498501 3 C s + 57 -0.454436 5 H s 59 -0.454436 6 H s + 6 0.260413 1 O s 20 0.260413 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.390459D-01 Symmetry=b1 + MO Center= -3.1D-19, 5.3D-19, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.207928 3 C px 49 -1.176977 4 C px + 45 0.852835 4 C px 31 -0.711390 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12428928 + + moments of inertia (a.u.) + ------------------ + 307.712468491223 0.000000000000 0.000000000000 + 0.000000000000 160.457947717516 0.000000000000 + 0.000000000000 0.000000000000 147.254520773706 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.603122 0.000000 -0.049653 + + 2 2 0 0 -21.019984 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.477359 0.000000 76.681475 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.266897 0.000000 93.473861 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.100151 -1.350953 0.000000 0.000258 0.000567 + 2 o 0.000000 2.100151 -1.350953 0.000000 -0.000258 0.000567 + 3 c 0.000000 0.000000 -0.131954 0.000000 0.000000 -0.001375 + 4 c 0.000000 0.000000 2.529538 0.000000 0.000000 0.000260 + 5 h 0.000000 -1.748049 3.590045 0.000000 0.000090 -0.000009 + 6 h 0.000000 1.748049 3.590045 0.000000 -0.000090 -0.000009 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.11 | 0.24 | + ---------------------------------------- + | WALL | 0.11 | 0.24 | + ---------------------------------------- + no constraints, skipping 0. + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -226.75767162 4.3D-06 0.00051 0.00022 0.00117 0.00363 83.6 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.28500 -0.00051 + 2 Stretch 2 3 1.28500 -0.00051 + 3 Stretch 3 4 1.40840 0.00024 + 4 Stretch 4 5 1.08195 -0.00008 + 5 Stretch 4 6 1.08195 -0.00008 + 6 Bend 1 3 2 119.73531 0.00031 + 7 Bend 1 3 4 120.13235 -0.00015 + 8 Bend 2 3 4 120.13235 -0.00015 + 9 Bend 3 4 5 121.24436 0.00001 + 10 Bend 3 4 6 121.24436 0.00001 + 11 Bend 5 4 6 117.51128 -0.00003 + 12 Torsion 1 3 4 5 0.00000 0.00000 + 13 Torsion 1 3 4 6 180.00000 0.00000 + 14 Torsion 2 3 4 5 180.00000 0.00000 + 15 Torsion 2 3 4 6 0.00000 0.00000 + + Restricting overall step due to uphill motion. alpha= 0.50 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.10000377 -1.35143314 1.720 + 2 0.00000000 2.10000377 -1.35143314 1.720 + 3 0.00000000 0.00000000 -0.13126280 2.000 + 4 0.00000000 0.00000000 2.52971855 2.000 + 5 0.00000000 -1.74822766 3.59008900 1.300 + 6 0.00000000 1.74822766 3.59008900 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.579 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 83.7s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 83.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.439314544587 + -elcefc- energy = -13.266346472458 + -efcefc- energy = 0.416981802450 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410050125421 + -allefc- energy = -0.827031927871 -0.833963604900 + -ecos - energy = 12.856296347037 + Alternative 2 + -atmefc- energy = 12.439314544587 + -elcefc- energy = -13.266346472458 + -solnrg- energy = -0.413515963935 + -allefc- energy = -0.827031927871 + -ecos - energy = 12.852830508523 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576838649 1.88D-03 4.78D-04 84.7 + Alternative 1 + -atmefc- energy = 12.439517402803 + -elcefc- energy = -13.266581382928 + -efcefc- energy = 0.416997289572 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410066690553 + -allefc- energy = -0.827063980125 -0.833994579145 + -ecos - energy = 12.856514692375 + Alternative 2 + -atmefc- energy = 12.439517402803 + -elcefc- energy = -13.266581382928 + -solnrg- energy = -0.413531990063 + -allefc- energy = -0.827063980125 + -ecos - energy = 12.853049392866 + 2 -226.7576835347 7.25D-05 4.38D-05 86.0 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576835347 + (electrostatic) solvation energy = 226.7576835347 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757683534674 + One-electron energy = -548.494668937576 + Two-electron energy = 203.978114162302 + Nuclear repulsion energy = 104.905821847735 + COSMO energy = 12.853049392866 + + Time for solution = 2.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4031 + 2 -20.4030 + 3 -11.2421 + 4 -11.0887 + 5 -1.2742 + 6 -1.1630 + 7 -0.8619 + 8 -0.6244 + 9 -0.5341 + 10 -0.5317 + 11 -0.4853 + 12 -0.4546 + 13 -0.3395 + 14 -0.3333 + 15 -0.3196 + 16 -0.2108 + 17 0.3371 + 18 0.3567 + 19 0.3820 + 20 0.5410 + 21 0.5504 + 22 0.6106 + 23 0.8541 + 24 0.9254 + 25 0.9379 + 26 0.9391 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274240D+00 Symmetry=a1 + MO Center= -2.0D-21, -1.1D-16, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296690 1 O s 20 0.296690 2 O s + 2 0.284440 1 O s 16 0.284440 2 O s + 30 0.239416 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.163045D+00 Symmetry=b2 + MO Center= 2.6D-25, 1.7D-16, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366338 1 O s 20 -0.366338 2 O s + 2 0.326373 1 O s 16 -0.326373 2 O s + 32 -0.225383 3 C py 1 -0.153434 1 O s + 15 0.153434 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.619353D-01 Symmetry=a1 + MO Center= -8.0D-19, 7.0D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323030 4 C s 48 0.317065 4 C s + 33 0.217435 3 C pz 43 -0.179423 4 C s + 30 0.160493 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.244449D-01 Symmetry=a1 + MO Center= 9.6D-34, 8.7D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271611 3 C s 47 -0.220114 4 C pz + 6 -0.211066 1 O s 20 -0.211066 2 O s + 4 0.201679 1 O py 18 -0.201679 2 O py + 48 -0.160901 4 C s 34 0.156612 3 C s + 8 0.153343 1 O py 22 -0.153343 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.340511D-01 Symmetry=a1 + MO Center= -6.6D-21, 6.3D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329933 3 C pz 4 -0.265490 1 O py + 18 0.265490 2 O py 47 -0.258126 4 C pz + 8 -0.196043 1 O py 22 0.196043 2 O py + 51 -0.152433 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.316659D-01 Symmetry=b2 + MO Center= -3.1D-24, -4.3D-17, 5.7D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285644 3 C py 46 0.235160 4 C py + 5 -0.226859 1 O pz 19 0.226859 2 O pz + 9 -0.174881 1 O pz 23 0.174881 2 O pz + 4 -0.172016 1 O py 18 -0.172016 2 O py + 50 0.152979 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.853071D-01 Symmetry=b1 + MO Center= 7.1D-18, -3.0D-17, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324049 1 O px 17 0.324049 2 O px + 31 0.289719 3 C px 7 0.245502 1 O px + 21 0.245502 2 O px 35 0.174743 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.545915D-01 Symmetry=b2 + MO Center= -2.3D-33, -3.7D-17, 8.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313720 4 C py 58 -0.246042 5 H s + 60 0.246042 6 H s 32 -0.216251 3 C py + 4 0.203601 1 O py 18 0.203601 2 O py + 57 -0.201522 5 H s 59 0.201522 6 H s + 8 0.161294 1 O py 22 0.161294 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.394726D-01 Symmetry=a1 + MO Center= -9.1D-20, 3.9D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384677 1 O pz 19 0.384677 2 O pz + 9 0.338748 1 O pz 23 0.338748 2 O pz + 48 -0.273483 4 C s 47 0.231306 4 C pz + 33 -0.197748 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.332592D-01 Symmetry=a2 + MO Center= -3.1D-24, -2.0D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428585 1 O px 17 -0.428585 2 O px + 7 0.391915 1 O px 21 -0.391915 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.195824D-01 Symmetry=b2 + MO Center= -9.1D-25, -3.2D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315337 1 O py 5 -0.315942 1 O pz + 18 0.315337 2 O py 19 0.315942 2 O pz + 8 0.285478 1 O py 22 0.285478 2 O py + 9 -0.260398 1 O pz 23 0.260398 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.108312D-01 Symmetry=b1 + MO Center= -2.8D-18, -1.2D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555459 4 C px 45 0.442147 4 C px + 3 -0.189174 1 O px 7 -0.188637 1 O px + 17 -0.189174 2 O px 21 -0.188637 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.370848D-01 Symmetry=a1 + MO Center= 3.7D-20, -4.1D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965957 4 C s 58 -1.561642 5 H s + 60 -1.561642 6 H s 51 0.957507 4 C pz + 37 0.243439 3 C pz 47 0.190828 4 C pz + 6 0.168875 1 O s 20 0.168875 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.566881D-01 Symmetry=b1 + MO Center= -2.6D-18, 8.5D-18, 9.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913711 3 C px 49 -0.590196 4 C px + 31 0.496987 3 C px 7 -0.407715 1 O px + 21 -0.407715 2 O px 3 -0.234016 1 O px + 17 -0.234016 2 O px 45 -0.165698 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.820081D-01 Symmetry=b2 + MO Center= 2.3D-30, -6.0D-16, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896602 4 C py 58 1.903992 5 H s + 60 -1.903992 6 H s 36 -0.548093 3 C py + 46 0.328517 4 C py 6 -0.217500 1 O s + 20 0.217500 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409667D-01 Symmetry=a1 + MO Center= -3.1D-19, -2.2D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.504914 3 C s 51 2.307291 4 C pz + 48 -1.945758 4 C s 6 -0.905952 1 O s + 20 -0.905952 2 O s 37 0.807397 3 C pz + 8 -0.523526 1 O py 22 0.523526 2 O py + 9 -0.349319 1 O pz 23 -0.349319 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.503613D-01 Symmetry=a1 + MO Center= 2.2D-19, 4.6D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.046982 3 C pz 48 -2.550396 4 C s + 51 1.832229 4 C pz 6 1.342176 1 O s + 20 1.342176 2 O s 8 0.835100 1 O py + 22 -0.835100 2 O py 33 0.284539 3 C pz + 30 0.242102 3 C s 44 0.193424 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.105876D-01 Symmetry=b2 + MO Center= -1.4D-24, 1.3D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.293778 3 C py 6 1.877926 1 O s + 20 -1.877926 2 O s 50 -1.341340 4 C py + 58 -0.813459 5 H s 60 0.813459 6 H s + 9 0.712756 1 O pz 23 -0.712756 2 O pz + 8 0.546878 1 O py 22 0.546878 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.540812D-01 Symmetry=b1 + MO Center= 1.4D-19, 2.8D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.918588 3 C px 31 -0.761550 3 C px + 45 -0.718656 4 C px 49 0.456185 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.254224D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -6.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.426248 3 C pz 48 -1.400288 4 C s + 30 0.823054 3 C s 33 -0.534072 3 C pz + 34 -0.475043 3 C s 6 0.447695 1 O s + 20 0.447695 2 O s 47 0.389441 4 C pz + 51 -0.358384 4 C pz 57 0.280933 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.378844D-01 Symmetry=a1 + MO Center= 2.0D-18, 5.1D-17, 8.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.602173 3 C pz 34 0.894300 3 C s + 51 0.809686 4 C pz 33 -0.678005 3 C pz + 44 -0.681356 4 C s 30 -0.499116 3 C s + 57 -0.454188 5 H s 59 -0.454188 6 H s + 6 0.261925 1 O s 20 0.261925 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.390716D-01 Symmetry=b1 + MO Center= -7.6D-19, -1.0D-17, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.208762 3 C px 49 -1.176767 4 C px + 45 0.852263 4 C px 31 -0.712073 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12437225 + + moments of inertia (a.u.) + ------------------ + 307.743741910344 0.000000000000 0.000000000000 + 0.000000000000 160.507698324312 0.000000000000 + 0.000000000000 0.000000000000 147.236043586032 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.606041 0.000000 -0.052018 + + 2 2 0 0 -21.019591 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.477468 0.000000 76.672853 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -28.265886 0.000000 93.499658 + + + Parallel integral file used 13 records with 0 large values + + Line search: + step= 0.50 grad=-2.8D-06 hess=-4.2D-05 energy= -226.757684 mode=negative + new step= 1.00 predicted energy= -226.757716 + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + no constraints, skipping 0. + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 0.00000000 -1.11119616 -0.71540182 + 2 o 8.0000 0.00000000 1.11119616 -0.71540182 + 3 c 6.0000 0.00000000 0.00000000 -0.06909567 + 4 c 6.0000 0.00000000 0.00000000 1.33876517 + 5 h 1.0000 0.00000000 -0.92521683 1.89981693 + 6 h 1.0000 0.00000000 0.92521683 1.89981693 + + Atomic Mass + ----------- + + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 104.8990580036 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0543830267 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 4 + + Symmetry unique atoms + + 1 3 4 5 + + in cosmo_initialize ... + + solvent parameters + solvname_short: unkn + solvname_long: unknown + dielec: 78.4000 + + --------------- + -cosmo- solvent + --------------- + Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799 + SES surface, doi: 10.1002/jcc.540151009, ?? + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps+1/2) = 0.98099 + surface charge correction = scale + + solvent excluded surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 -2.09985625 -1.35191341 1.720 + 2 0.00000000 2.09985625 -1.35191341 1.720 + 3 0.00000000 0.00000000 -0.13057188 2.000 + 4 0.00000000 0.00000000 2.52989934 2.000 + 5 0.00000000 -1.74840629 3.59013342 1.300 + 6 0.00000000 1.74840629 3.59013342 1.300 + number of -cosmo- surface points = 2297 + molecular surface = 88.368 angstrom**2 + molecular volume = 68.579 angstrom**3 + G(cav/disp) = 1.302 kcal/mol + -lineq- algorithm = 0 + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 8.000 1.720 + 2 8.000 1.720 + 3 6.000 2.000 + 4 6.000 2.000 + 5 1.000 1.300 + 6 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + NWChem SCF Module + ----------------- + + + GEPOL cavity + + + + ao basis = "ao basis" + functions = 60 + atoms = 6 + closed shells = 16 + open shells = 0 + charge = -2.00 + wavefunction = RHF + input vectors = ./cosmo_h2cco2_opt.movecs + output vectors = ./cosmo_h2cco2_opt.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 14 3s2p1d + c 6-31g* 6 14 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 26 + a2 6 + b1 10 + b2 18 + + + Forming initial guess at 86.3s + + + Loading old vectors from job with title : + +GEPOL cavity + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + + Starting SCF solution at 86.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + COSMO solvation phase + Alternative 1 + -atmefc- energy = 12.439510287399 + -elcefc- energy = -13.266595567932 + -efcefc- energy = 0.417008081333 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410077199200 + -allefc- energy = -0.827085280533 -0.834016162665 + -ecos - energy = 12.856518368732 + Alternative 2 + -atmefc- energy = 12.439510287399 + -elcefc- energy = -13.266595567932 + -solnrg- energy = -0.413542640266 + -allefc- energy = -0.827085280533 + -ecos - energy = 12.853052927666 + Local filesystem for scratch_dir + + Integral file = ./cosmo_h2cco2_opt.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 652795 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -226.7576836713 1.88D-03 4.86D-04 87.2 + Alternative 1 + -atmefc- energy = 12.439728760798 + -elcefc- energy = -13.266851529935 + -efcefc- energy = 0.417026234951 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.410096534186 + -allefc- energy = -0.827122769137 -0.834052469902 + -ecos - energy = 12.856754995749 + Alternative 2 + -atmefc- energy = 12.439728760798 + -elcefc- energy = -13.266851529935 + -solnrg- energy = -0.413561384568 + -allefc- energy = -0.827122769137 + -ecos - energy = 12.853290145367 + 2 -226.7576832895 9.06D-05 5.34D-05 88.6 + + COSMO solvation results + ----------------------- + + gas phase energy = 0.0000000000 + sol phase energy = -226.7576832895 + (electrostatic) solvation energy = 226.7576832895 (******** kcal/mol) + + + Final RHF results + ------------------ + + Total SCF energy = -226.757683289522 + One-electron energy = -548.482631493532 + Two-electron energy = 203.972600055049 + Nuclear repulsion energy = 104.899058003594 + COSMO energy = 12.853290145367 + + Time for solution = 2.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 a1 5 a1 + 6 b2 7 a1 8 a1 9 a1 10 b2 + 11 b1 12 b2 13 a1 14 a2 15 b2 + 16 b1 17 a1 18 b1 19 b2 20 a1 + 21 a1 22 b2 23 b1 24 a1 25 a1 + 26 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.4030 + 2 -20.4029 + 3 -11.2421 + 4 -11.0887 + 5 -1.2741 + 6 -1.1628 + 7 -0.8621 + 8 -0.6244 + 9 -0.5340 + 10 -0.5316 + 11 -0.4852 + 12 -0.4545 + 13 -0.3395 + 14 -0.3332 + 15 -0.3195 + 16 -0.2109 + 17 0.3370 + 18 0.3566 + 19 0.3819 + 20 0.5410 + 21 0.5504 + 22 0.6105 + 23 0.8541 + 24 0.9253 + 25 0.9379 + 26 0.9391 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 5 Occ=2.000000D+00 E=-1.274085D+00 Symmetry=a1 + MO Center= -5.6D-21, 5.4D-18, -5.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.296733 1 O s 20 0.296733 2 O s + 2 0.284440 1 O s 16 0.284440 2 O s + 30 0.239361 3 C s + + Vector 6 Occ=2.000000D+00 E=-1.162843D+00 Symmetry=b2 + MO Center= 2.4D-25, 5.2D-17, -5.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.366411 1 O s 20 -0.366411 2 O s + 2 0.326394 1 O s 16 -0.326394 2 O s + 32 -0.225242 3 C py 1 -0.153442 1 O s + 15 0.153442 2 O s + + Vector 7 Occ=2.000000D+00 E=-8.620767D-01 Symmetry=a1 + MO Center= 3.7D-33, -2.3D-17, 9.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.323034 4 C s 48 0.317057 4 C s + 33 0.217494 3 C pz 43 -0.179424 4 C s + 30 0.160597 3 C s + + Vector 8 Occ=2.000000D+00 E=-6.244282D-01 Symmetry=a1 + MO Center= 9.4D-20, 1.9D-17, 2.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.271615 3 C s 47 -0.220327 4 C pz + 6 -0.210936 1 O s 20 -0.210936 2 O s + 4 0.201456 1 O py 18 -0.201456 2 O py + 48 -0.161045 4 C s 34 0.156708 3 C s + 8 0.153199 1 O py 22 -0.153199 2 O py + + Vector 9 Occ=2.000000D+00 E=-5.340070D-01 Symmetry=a1 + MO Center= -4.0D-20, 9.7D-17, 1.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.329983 3 C pz 4 -0.265642 1 O py + 18 0.265642 2 O py 47 -0.258125 4 C pz + 8 -0.196194 1 O py 22 0.196194 2 O py + 51 -0.152515 4 C pz + + Vector 10 Occ=2.000000D+00 E=-5.316305D-01 Symmetry=b2 + MO Center= -1.1D-24, -1.2D-16, 6.0D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.285375 3 C py 46 0.235645 4 C py + 5 -0.226700 1 O pz 19 0.226700 2 O pz + 9 -0.174756 1 O pz 23 0.174756 2 O pz + 4 -0.171617 1 O py 18 -0.171617 2 O py + 50 0.153176 4 C py + + Vector 11 Occ=2.000000D+00 E=-4.852122D-01 Symmetry=b1 + MO Center= 7.1D-18, -8.5D-18, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324008 1 O px 17 0.324008 2 O px + 31 0.289691 3 C px 7 0.245498 1 O px + 21 0.245498 2 O px 35 0.174792 3 C px + + Vector 12 Occ=2.000000D+00 E=-4.545425D-01 Symmetry=b2 + MO Center= 3.0D-25, 6.0D-19, 8.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.313424 4 C py 58 -0.245868 5 H s + 60 0.245868 6 H s 32 -0.216630 3 C py + 4 0.203670 1 O py 18 0.203670 2 O py + 57 -0.201367 5 H s 59 0.201367 6 H s + 8 0.161359 1 O py 22 0.161359 2 O py + + Vector 13 Occ=2.000000D+00 E=-3.395392D-01 Symmetry=a1 + MO Center= -1.0D-19, 2.4D-17, -3.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.384694 1 O pz 19 0.384694 2 O pz + 9 0.338774 1 O pz 23 0.338774 2 O pz + 48 -0.273340 4 C s 47 0.231119 4 C pz + 33 -0.197651 3 C pz + + Vector 14 Occ=2.000000D+00 E=-3.331844D-01 Symmetry=a2 + MO Center= -2.5D-24, -1.9D-16, -7.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.428584 1 O px 17 -0.428584 2 O px + 7 0.391937 1 O px 21 -0.391937 2 O px + + Vector 15 Occ=2.000000D+00 E=-3.194748D-01 Symmetry=b2 + MO Center= -6.1D-29, -8.4D-17, -5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.315573 1 O py 5 -0.315759 1 O pz + 18 0.315573 2 O py 19 0.315759 2 O pz + 8 0.285724 1 O py 22 0.285724 2 O py + 9 -0.260222 1 O pz 23 0.260222 2 O pz + + Vector 16 Occ=2.000000D+00 E=-2.109191D-01 Symmetry=b1 + MO Center= -2.8D-18, -1.2D-17, 9.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.555287 4 C px 45 0.442107 4 C px + 3 -0.189284 1 O px 7 -0.188741 1 O px + 17 -0.189284 2 O px 21 -0.188741 2 O px + + Vector 17 Occ=0.000000D+00 E= 3.370456D-01 Symmetry=a1 + MO Center= 1.3D-20, 5.4D-17, 1.9D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.965469 4 C s 58 -1.561459 5 H s + 60 -1.561459 6 H s 51 0.957430 4 C pz + 37 0.243441 3 C pz 47 0.190837 4 C pz + 6 0.168689 1 O s 20 0.168689 2 O s + + Vector 18 Occ=0.000000D+00 E= 3.566319D-01 Symmetry=b1 + MO Center= -2.6D-18, 7.4D-17, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.913624 3 C px 49 -0.590497 4 C px + 31 0.496975 3 C px 7 -0.407537 1 O px + 21 -0.407537 2 O px 3 -0.233930 1 O px + 17 -0.233930 2 O px 45 -0.165803 4 C px + + Vector 19 Occ=0.000000D+00 E= 3.819350D-01 Symmetry=b2 + MO Center= -1.8D-30, 4.1D-18, 2.0D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.896366 4 C py 58 1.903726 5 H s + 60 -1.903726 6 H s 36 -0.547435 3 C py + 46 0.328482 4 C py 6 -0.217043 1 O s + 20 0.217043 2 O s + + Vector 20 Occ=0.000000D+00 E= 5.409561D-01 Symmetry=a1 + MO Center= 2.0D-19, 1.4D-16, 9.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 4.504793 3 C s 51 2.309312 4 C pz + 48 -1.949307 4 C s 6 -0.904240 1 O s + 20 -0.904240 2 O s 37 0.810120 3 C pz + 8 -0.522479 1 O py 22 0.522479 2 O py + 9 -0.349623 1 O pz 23 -0.349623 2 O pz + + Vector 21 Occ=0.000000D+00 E= 5.504227D-01 Symmetry=a1 + MO Center= 1.8D-19, -1.3D-16, -3.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 3.048139 3 C pz 48 -2.550981 4 C s + 51 1.831431 4 C pz 6 1.343647 1 O s + 20 1.343647 2 O s 8 0.835865 1 O py + 22 -0.835865 2 O py 33 0.284420 3 C pz + 30 0.242368 3 C s 44 0.193657 4 C s + + Vector 22 Occ=0.000000D+00 E= 6.104680D-01 Symmetry=b2 + MO Center= -6.1D-28, -1.6D-15, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 3.291200 3 C py 6 1.875864 1 O s + 20 -1.875864 2 O s 50 -1.341869 4 C py + 58 -0.814030 5 H s 60 0.814030 6 H s + 9 0.712789 1 O pz 23 -0.712789 2 O pz + 8 0.546310 1 O py 22 0.546310 2 O py + + Vector 23 Occ=0.000000D+00 E= 8.540501D-01 Symmetry=b1 + MO Center= 1.5D-19, -2.0D-18, 4.9D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.917519 3 C px 31 -0.760902 3 C px + 45 -0.719387 4 C px 49 0.457217 4 C px + + Vector 24 Occ=0.000000D+00 E= 9.253106D-01 Symmetry=a1 + MO Center= 1.1D-16, -1.9D-14, -6.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.425999 3 C pz 48 -1.400548 4 C s + 30 0.823958 3 C s 33 -0.533418 3 C pz + 34 -0.477159 3 C s 6 0.448439 1 O s + 20 0.448439 2 O s 47 0.389383 4 C pz + 51 -0.358491 4 C pz 57 0.281280 5 H s + + Vector 25 Occ=0.000000D+00 E= 9.379224D-01 Symmetry=a1 + MO Center= 2.1D-18, 5.0D-17, 8.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.605503 3 C pz 34 0.893168 3 C s + 51 0.807976 4 C pz 44 -0.682649 4 C s + 33 -0.677418 3 C pz 30 -0.499379 3 C s + 57 -0.453869 5 H s 59 -0.453869 6 H s + 6 0.263550 1 O s 20 0.263550 2 O s + + Vector 26 Occ=0.000000D+00 E= 9.391089D-01 Symmetry=b1 + MO Center= -1.1D-18, -9.6D-18, 8.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.209706 3 C px 49 -1.176497 4 C px + 45 0.851603 4 C px 31 -0.712852 3 C px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.12445524 + + moments of inertia (a.u.) + ------------------ + 307.774967114418 0.000000000000 0.000000000000 + 0.000000000000 160.557483587358 0.000000000000 + 0.000000000000 0.000000000000 147.217483527060 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02 + 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15 + 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03 + 5 H 1 0.96 0.53 0.44 + 6 H 1 0.96 0.53 0.44 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -2.000000 0.000000 30.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.609252 0.000000 -0.054383 + + 2 2 0 0 -21.019121 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.477849 0.000000 76.664190 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -28.264687 0.000000 93.525472 + + + Parallel integral file used 13 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + GEPOL cavity + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 o 0.000000 -2.099856 -1.351913 0.000000 0.000063 0.000052 + 2 o 0.000000 2.099856 -1.351913 0.000000 -0.000063 0.000052 + 3 c 0.000000 0.000000 -0.130572 0.000000 0.000000 -0.000127 + 4 c 0.000000 0.000000 2.529899 0.000000 0.000000 0.000012 + 5 h 0.000000 -1.748406 3.590133 0.000000 -0.000006 0.000006 + 6 h 0.000000 1.748406 3.590133 0.000000 0.000006 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.10 | 0.26 | + ---------------------------------------- + | WALL | 0.10 | 0.26 | + ---------------------------------------- + no constraints, skipping 0. + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -226.75768329 -1.2D-05 0.00008 0.00003 0.00049 0.00138 89.3 ok ok ok ok @@ -20048,17 +19338,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28602 -0.00013 - 2 Stretch 2 3 1.28602 -0.00013 - 3 Stretch 3 4 1.40888 -0.00003 - 4 Stretch 4 5 1.08196 0.00001 - 5 Stretch 4 6 1.08196 0.00001 - 6 Bend 1 3 2 119.55064 -0.00008 - 7 Bend 1 3 4 120.22468 0.00004 - 8 Bend 2 3 4 120.22468 0.00004 - 9 Bend 3 4 5 121.21351 -0.00000 - 10 Bend 3 4 6 121.21351 -0.00000 - 11 Bend 5 4 6 117.57297 0.00000 + 1 Stretch 1 3 1.28548 -0.00008 + 2 Stretch 2 3 1.28548 -0.00008 + 3 Stretch 3 4 1.40786 0.00002 + 4 Stretch 4 5 1.08204 0.00001 + 5 Stretch 4 6 1.08204 0.00001 + 6 Bend 1 3 2 119.63278 0.00001 + 7 Bend 1 3 4 120.18361 -0.00001 + 8 Bend 2 3 4 120.18361 -0.00001 + 9 Bend 3 4 5 121.23263 0.00000 + 10 Bend 3 4 6 121.23263 0.00000 + 11 Bend 5 4 6 117.53473 -0.00000 12 Torsion 1 3 4 5 0.00000 0.00000 13 Torsion 1 3 4 6 180.00000 0.00000 14 Torsion 2 3 4 5 180.00000 0.00000 @@ -20072,7 +19362,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -226.75887358 -6.0D-07 0.00013 0.00005 0.00040 0.00092 48.2 +@ 5 -226.75768329 -1.2D-05 0.00008 0.00003 0.00049 0.00138 89.3 ok ok ok ok @@ -20084,17 +19374,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28602 -0.00013 - 2 Stretch 2 3 1.28602 -0.00013 - 3 Stretch 3 4 1.40888 -0.00003 - 4 Stretch 4 5 1.08196 0.00001 - 5 Stretch 4 6 1.08196 0.00001 - 6 Bend 1 3 2 119.55064 -0.00008 - 7 Bend 1 3 4 120.22468 0.00004 - 8 Bend 2 3 4 120.22468 0.00004 - 9 Bend 3 4 5 121.21351 -0.00000 - 10 Bend 3 4 6 121.21351 -0.00000 - 11 Bend 5 4 6 117.57297 0.00000 + 1 Stretch 1 3 1.28548 -0.00008 + 2 Stretch 2 3 1.28548 -0.00008 + 3 Stretch 3 4 1.40786 0.00002 + 4 Stretch 4 5 1.08204 0.00001 + 5 Stretch 4 6 1.08204 0.00001 + 6 Bend 1 3 2 119.63278 0.00001 + 7 Bend 1 3 4 120.18361 -0.00001 + 8 Bend 2 3 4 120.18361 -0.00001 + 9 Bend 3 4 5 121.23263 0.00000 + 10 Bend 3 4 6 121.23263 0.00000 + 11 Bend 5 4 6 117.53473 -0.00000 12 Torsion 1 3 4 5 0.00000 0.00000 13 Torsion 1 3 4 6 180.00000 0.00000 14 Torsion 2 3 4 5 180.00000 0.00000 @@ -20109,12 +19399,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 -1.11119428 -0.71650390 - 2 o 8.0000 0.00000000 1.11119428 -0.71650390 - 3 c 6.0000 0.00000000 0.00000000 -0.06913240 - 4 c 6.0000 0.00000000 0.00000000 1.33974366 - 5 h 1.0000 0.00000000 -0.92534051 1.90044813 - 6 h 1.0000 0.00000000 0.92534051 1.90044813 + 1 o 8.0000 0.00000000 -1.11119616 -0.71540182 + 2 o 8.0000 0.00000000 1.11119616 -0.71540182 + 3 c 6.0000 0.00000000 0.00000000 -0.06909567 + 4 c 6.0000 0.00000000 0.00000000 1.33876517 + 5 h 1.0000 0.00000000 -0.92521683 1.89981693 + 6 h 1.0000 0.00000000 0.92521683 1.89981693 Atomic Mass ----------- @@ -20124,13 +19414,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 104.8521432216 + Effective nuclear repulsion energy (a.u.) 104.8990580036 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0746415523 + 0.0000000000 0.0000000000 -0.0543830267 Symmetry information -------------------- @@ -20157,17 +19447,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 3 1.28602 -0.06882 - 2 Stretch 2 3 1.28602 -0.06882 - 3 Stretch 3 4 1.40888 0.08009 - 4 Stretch 4 5 1.08196 0.00936 - 5 Stretch 4 6 1.08196 0.00936 - 6 Bend 1 3 2 119.55064 8.17046 - 7 Bend 1 3 4 120.22468 -4.08523 - 8 Bend 2 3 4 120.22468 -4.08523 - 9 Bend 3 4 5 121.21351 1.07098 - 10 Bend 3 4 6 121.21351 1.07098 - 11 Bend 5 4 6 117.57297 -2.14195 + 1 Stretch 1 3 1.28548 -0.06936 + 2 Stretch 2 3 1.28548 -0.06936 + 3 Stretch 3 4 1.40786 0.07907 + 4 Stretch 4 5 1.08204 0.00943 + 5 Stretch 4 6 1.08204 0.00943 + 6 Bend 1 3 2 119.63278 8.25260 + 7 Bend 1 3 4 120.18361 -4.12630 + 8 Bend 2 3 4 120.18361 -4.12630 + 9 Bend 3 4 5 121.23263 1.09010 + 10 Bend 3 4 6 121.23263 1.09010 + 11 Bend 5 4 6 117.53473 -2.18019 12 Torsion 1 3 4 5 0.00000 0.00000 13 Torsion 1 3 4 6 180.00000 0.00000 14 Torsion 2 3 4 5 180.00000 0.00000 @@ -20178,11 +19468,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 3 c | 1 o | 2.43022 | 1.28602 - 3 c | 2 o | 2.43022 | 1.28602 - 4 c | 3 c | 2.66239 | 1.40888 - 5 h | 4 c | 2.04461 | 1.08196 - 6 h | 4 c | 2.04461 | 1.08196 + 3 c | 1 o | 2.42921 | 1.28548 + 3 c | 2 o | 2.42921 | 1.28548 + 4 c | 3 c | 2.66047 | 1.40786 + 5 h | 4 c | 2.04475 | 1.08204 + 6 h | 4 c | 2.04475 | 1.08204 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -20194,12 +19484,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 o | 3 c | 2 o | 119.55 - 1 o | 3 c | 4 c | 120.22 - 2 o | 3 c | 4 c | 120.22 - 3 c | 4 c | 5 h | 121.21 - 3 c | 4 c | 6 h | 121.21 - 5 h | 4 c | 6 h | 117.57 + 1 o | 3 c | 2 o | 119.63 + 1 o | 3 c | 4 c | 120.18 + 2 o | 3 c | 4 c | 120.18 + 3 c | 4 c | 5 h | 121.23 + 3 c | 4 c | 6 h | 121.23 + 5 h | 4 c | 6 h | 117.53 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== @@ -20207,7 +19497,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 29.3s wall: 29.3s + Task times cpu: 52.4s wall: 52.4s NWChem Input Module @@ -20229,9 +19519,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 25 33 current total bytes 0 0 - maximum total bytes 4364216 43733960 - maximum total K-bytes 4365 43734 - maximum total M-bytes 5 44 + maximum total bytes 3839952 43832872 + maximum total K-bytes 3840 43833 + maximum total M-bytes 4 44 CITATION @@ -20288,4 +19578,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 48.2s wall: 48.2s + Total times cpu: 89.3s wall: 89.3s diff --git a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw index d0a5b3c440..d26213bbca 100644 --- a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw +++ b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.nw @@ -25,10 +25,6 @@ end cosmo minbem 2 maxbem 3 - - # Skipping the potential correction due to outlying charges, - # to maintain backward compatibility and avoid breaking existing tests. - no_potcor end property diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F index 78685b41a9..2796d07b3b 100644 --- a/src/solvation/cosmo_input.F +++ b/src/solvation/cosmo_input.F @@ -581,7 +581,7 @@ c --- potcorr flag: use the potential c correction associated with charge corrections c else if(inp_compare(.false.,'potcorr',field)) then - cosmo_ptcor=.true. + if (.not. inp_l(cosmo_ptcor)) cosmo_ptcor=.true. if (.not. $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)) $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)