|
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*******************************************************
* ACES2: Advanced Concepts in Electronic Structure II *
*******************************************************
Quantum Theory Project
University of Florida
Gainesville, FL 32611
-------------------------------------------------------------------
ACES2 Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
PRINT IPRNT 0 ***
CALCLEVEL ICLLVL SCF [ 0] ***
DERIV_LEV IDRLVL SECOND [ 2] ***
CC_CONV ICCCNV 10D- 7 ***
SCF_CONV ISCFCV 10D- 7 ***
XFORM_TOL IXFTOL 10D- 11 ***
CC_MAXCYC ICCCYC 0 cycles
LINDEP_TOL ILINDP 5 ***
RDO IRDOFM OFF [ 0] ***
SCF_EXTRAPO IRPP ON [ 1] ***
REFERENCE IREFNC RHF [ 0] ***
CC_EXPORDER ICCEOR 0 ***
TAMP_SUM IEVERY 0 ***
NTOP_TAMP ITOPT2 15 ***
DAMPSCF ISCFDP 20 x 0.01
SCF_MAXCYC ISCFCY 150 cycles
OCCUPATION IOCCU ESTIMATED BY SCF
PROPS IPROPS OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
SCF_EXPORDE IRPPOR 6 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
BRUECKNER IBRKNR OFF [ 0] ***
XFIELD IXEFLD 0 x 10-6
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
SAVE_INTS ISVINT OFF [ 0] ***
DROPMO IDRPMO NONE
CHARGE ICHRGE 0 ***
MULTIPLICTY IMULTP 1 ***
CPHF_CONVER ICPHFT 10D- 12 ***
CPHF_MAXCYC ICPHFC 64 cycles
INCORE INCORE OFF [ 0] ***
MEMORY_SIZE IMEMSZ 6500000 words
FILE_RECSIZ IFLREC 4096 words
NON-HF INONHF OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
SCF_EXPSTAR IRPPLS 8 ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
FILE_STRIPE ISTRIP 0 ***
HBAR IHBAR OFF [ 0] ***
CACHE_RECS ICHREC 10 ***
GUESS IGUESS MOREAD [ 0] ***
JODA_PRINT IJPRNT 0 ***
METHOD INR SINGLE_POINT [ 5] ***
CONVERGENCE ICONTL 4 H/bohr
EIGENVECTOR IVEC 1 ***
NEGEVAL IDIE ABORT [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
MAX_STEP IMXSTP 300 millibohr
VIBRATION IVIB EXACT [ 1] ***
EVAL_HESS IRECAL 0 # of cyc.
INTEGRALS INTTYP VMOL [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
POINTS IGRDFD DOUBLE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
SYMMETRY ISYM OFF [ 1] ***
BASIS IBASIS STO-3G [ 2] ***
SPHERICAL IDFGHI OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
PERT_ORB IPTORB STANDARD [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
COORDINATES ICOORD INTERNAL [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
SCF_PRINT ISCFPR 0 ***
ECP IECP OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
HFSTABILITY ISTABL OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
BRUCK_CONV IBRTOL 10D- 4 ***
UNITS IUNITS ANGSTROM [ 0] ***
FD_USEGROUP IFDGRP FULL [ 0] ***
FD_PROJECT IFDPRJ ON [ 0] ***
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
VTRAN IVTRAN FULL/PARTIAL [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
EXCITE IEXCIT NONE [ 0] ***
ZETA_CONV IZTACN 10D- 14 ***
TREAT_PERT ITREAT SIMULTANEOUS [ 0] ***
ESTATE_PROP IEXPRP OFF [ 0] ***
OPT_MAXCYC IOPTCY 50 ***
ABCDTYPE IABCDT STANDARD [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
FOCK IFOCK PK [ 0] ***
ESTATE_MAXC IEXMXC 20 ***
ESTATE_TOL IEXTOL 10D- 5 ***
DIRECT IDIRCT OFF [ 0] ***
GAMMA_ABCD IGABCD DISK [ 0] ***
ZETA_TYPE IZTYPE POPLE [ 0] ***
ZETA_MAXCYC IZMAXC 0 ***
RESRAMAN IRESRM OFF [ 0] ***
PSI IPSI OFF [ 0] ***
EA_CALC IEACLC NONE [ 0] ***
TDHF ITDHF OFF [ 0] ***
FUNCTIONAL IFNCTL BLYP [ 4] ***
EOM_MAXCYC IEOMCY 50 cycles
EOMPROP IEOMPR CILIKE [ 0] ***
ABCDFULL IABCDF ON [ 1] ***
INTGRL_TOL IINTOL 10D- 14 ***
DAMP_TYP IDMPTY NONE [ 0] ***
DAMP_TOL IDMPTL 10 x 0.01
LSHF_A1 ILSHA1 0 x 0.01
LSHF_B1 ILSHB1 0 x 0.01
POLYRATE IPOLYR OFF [ 0] ***
IP_CALC IIPCLC NONE [ 0] ***
IP_SEARCH IPTYPE VALENCE [ 0] ***
EOMREF IEOM NONE [ 0] ***
SOLVENT ISOLV 0 ***
EE_SEARCH EETYPE LOWEST [ 0] ***
EOM_PRJCT IEOMPR NO [ 0] ***
NEWVRT INWVRT OFF [ 0] ***
HBARABCD IABCD OFF [ 1] ***
HBARABCI IABCI OFF [ 1] ***
NT3EOMEE INT3EE NONE [ 0] ***
NOREORI INOREO OFF [ 0] ***
KS_POT IKSPOT HF [ 0] ***
-------------------------------------------------------------------
6 entries found in Z-matrix
Job Title : Methanol
There are 12 unique internal coordinates.
Of these, 0 will be optimized.
User supplied Z-matrix:
--------------------------------------------------------------------------------
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
--------------------------------------------------------------------------------
C
O 1 R2
H 2 R3 1 A3
H 1 R4 2 A4 3 D4
H 1 R5 2 A5 3 D5
H 1 R6 2 A6 3 D6
*Initial values for internal coordinates*
Name Value
R2 1.432900
R3 0.991200
A3 103.900000
R4 1.091300
A4 107.620000
D4 180.000000
R5 1.095100
A5 112.360000
D5 61.100000
R6 1.095100
A6 112.360000
D6 298.900000
--------------------------------------------------------------------------------
@GMETRY-W, Internal coordinate # 18 not within bounds:
Value was: 5.21679 and has been changed to -1.06640.
@symmetry-i, Coordinates after COM shift
-0.053578410451 0.000000000000 -1.382533981329
-0.053578410451 0.000000000000 1.325255150136
1.764667648459 0.000000000000 1.775225558348
-2.019086231833 0.000000000000 -2.006785004074
0.871347797136 -1.675500934632 -2.169800153367
0.871347797136 1.675500934632 -2.169800153367
Rotational constants (in cm-1):
0.78576 0.81809 4.19651
@SYMMETRY-I, Degeneracy is 0
Principal axis orientation for molecule:
-1.383413993344 0.020894463717 0.000000000000
1.320451957307 -0.124813811225 0.000000000000
1.867611684412 1.666584617947 0.000000000000
-2.112526100398 -1.908174189976 0.000000000000
-2.119768523816 0.986844007208 -1.675500934632
-2.119768523816 0.986844007208 1.675500934632
********************************************************************************
The full molecular point group is C s .
The largest Abelian subgroup of the full molecular point group is C s .
The computational point group is C1 .
********************************************************************************
--------------------------------------------------------------------------------
Analysis of internal coordinates specified by Z-matrix
--------------------------------------------------------------------------------
*The nuclear repulsion energy is 39.97571 a.u.
*WARNING* Parameters A5 and A6 appear to be equivalent.
*WARNING* Parameters R5 and R6 appear to be equivalent.
*There are 8 degrees of freedom within the tot. symm. molecular subspace.
*Z-matrix requests optimization of 0 coordinates.
*The optimization is constrained.
*The following 8 parameters can have non-zero
derivatives within the totally symmetric subspace:
D6 [12] A4 [ 5] A5 [ 8] A3 [ 3] R5 [ 7] R4 [ 4]
R3 [ 2] R2 [ 1]
*The following 0 parameters are to be optimized:
*The following coordinates must be varied in an unconstrained optimization.
D6 [12] A4 [ 5] A5 [ 8] A3 [ 3] R5 [ 7] R4 [ 4]
R3 [ 2] R2 [ 1]
--------------------------------------------------------------------------------
-----------------------------------------------
Cartesian coordinates corresponding to internal
coordinate input (Bohr)
----------------------------------------------------------------
Z-matrix Atomic C o o r d i n a t e s
Symbol Number X Y Z
----------------------------------------------------------------
C 6 -1.38341399 0.02089446 0.00000000
O 8 1.32045196 -0.12481381 0.00000000
H 1 1.86761168 1.66658462 0.00000000
H 1 -2.11252610 -1.90817419 0.00000000
H 1 -2.11976852 0.98684401 -1.67550093
H 1 -2.11976852 0.98684401 1.67550093
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
C O H H H
[ 1] [ 2] [ 3] [ 4] [ 5]
C [ 1] 0.00000
O [ 2] 1.43290 0.00000
H [ 3] 1.92823 0.99120 0.00000
H [ 4] 1.09130 2.04715 2.83099 0.00000
H [ 5] 1.09510 2.10864 2.31684 1.77005 0.00000
H [ 6] 1.09510 2.10864 2.31684 1.77005 1.77327
H
[ 6]
H [ 6] 0.00000
One- and two-electron integrals over symmetry-adapted AOs are calculated.
@READIN-I, Cartesian gaussians are used.
@READIN-I, Nuclear repulsion energy : 39.9757050583 a.u.
required memory for a1 array 1002609 words
required memory for a2 array 9140 words
@GETMEM-I, Allocation of 1011749 words of core required 0.00245 sec.
@MOLECU-I, One electron integrals required 0.26334 seconds.
@TWOEL-I, 4298 integrals of symmetry type I I I I
@TWOEL-I, Total number of 2-e integrals 4298.
@MOLECU-I, Two electron integrals required 0.41444 seconds.
@CHECKOUT-I, Total execution time : 0.8604 seconds.
@GETMEM-I, Allocation of 6500000 words of core required 0.01604 sec.
@CHECKOUT-I, Total execution time : 0.2275 seconds.
@VSCF-I, There are 14 functions in the AO basis.
@VSCF-I, There are 1 irreducible representations.
Irrep # of functions
1 14
@VSCF-I, Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 150
Full symmetry point group: C s
Computational point group: C1
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(- 7)
RPP convergence acceleration: ON
Latest start for RPP: 8
RPP order: 6
@SYMSIZ-I, Symmetry integral information:
There are 1 (aa|aa) symmetry combinations.
There are 0 (ab|ab) symmetry combinations.
There are 0 (aa|bb) symmetry combinations.
The (aa|aa) integrals require 11025 words.
The (ab|ab) integrals require 0 words.
The (aa|bb) integrals require 0 words.
The integrals require 11025 words.
@SYMSIZ-I, Memory information:
Full in-core PK list formation: 56745
Maximum memory available: 6500000
@SYMSIZ-I, Selecting full in-core PK list formation.
@GETMEM-I, Allocation of 93312 words of core required 0.00028 sec.
@VSCF-I, Initialization and symmetry analysis required 0.142 seconds.
@MKPK2-I, There are 4298 unique AO integrals.
AO integral reading and sorting required 0.019 seconds.
@INITGES-I, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 9
Beta population by irrep: 9
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 39.9757050583 0.0000000000E+00
1 -107.8207965295 0.2905921769E+01
2 -110.8511984288 0.2037251578E+01
3 -113.0877514363 0.1642873633E+01
4 -113.5120237844 0.8518721891E+00
5 -113.5462803871 0.1661528053E+00
6 -113.5490898988 0.7051487510E-01
7 -113.5491917480 0.1030656696E-01
8 -113.5491929977 0.1257012658E-02
9 -113.5491930686 0.2435607420E-03
10 -113.5491930701 0.4969998830E-04
11 -113.5491930702 0.7093565792E-05
12 -113.5491930702 0.9251375737E-06
13 -113.5491930702 0.1440161288E-06
@VSCF-I, SCF has converged.
E(SCF)= -113.5491930702 0.1728947829E-07
@VSCF-I, Eigenvector printing suppressed.
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full 3 Partial 2
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113957 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -20.2632705931 -551.3918742845 A' A (1)
2 2 -11.0858284778 -301.6608653711 A' A (1)
3 3 -1.2784773925 -34.7891542221 A' A (1)
4 4 -0.8769539541 -23.8631410566 A' A (1)
5 5 -0.6109370195 -16.6244489863 A' A (1)
6 6 -0.5713208298 -15.5464371717 A'' A (1)
7 7 -0.5171369167 -14.0720172720 A' A (1)
8 8 -0.4186319795 -11.3915604481 A' A (1)
9 9 -0.3594083850 -9.7800037828 A'' A (1)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10 10 0.5728034781 15.5867821012 A' A (1)
11 11 0.6507093737 17.7067102545 A' A (1)
12 12 0.6969706121 18.9655431184 A'' A (1)
13 13 0.7231200610 19.6771061171 A' A (1)
14 14 0.7346068868 19.9896786820 A' A (1)
@ENDSCF-I, VSCF finished.
@CHECKOUT-I, Total execution time : 0.5604 seconds.
@GETMEM-I, Allocation of 6500000 words of core required 0.01596 sec.
Partial RHF integral transformation
Transformation of IIII integrals :
1 pass through the AO integral file was required.
4298 AO integrals were read.
3113 MO integrals were written to HF2.
Summary of active molecular orbitals:
------------------------------------------------------------------------
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
------------------------------------------------------------------------
1 -20.2632706 1 8 -0.4186320 1
2 -11.0858285 1 9 -0.3594084 1
3 -1.2784774 1 10 0.5728035 1
4 -0.8769540 1 11 0.6507094 1
5 -0.6109370 1 12 0.6969706 1
6 -0.5713208 1 13 0.7231201 1
7 -0.5171369 1 14 0.7346069 1
------------------------------------------------------------------------
@CHECKOUT-I, Total execution time : 0.5584 seconds.
@GETMEM-I, Allocation of 6500000 words of core required 0.01611 sec.
Processing integrals for SCF second derivatives.
@GMOIAA-I, Processing MO integrals for spin case AA.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 0
PPPH 390
PPHH 585
PHPH 397
PHHH 1140
HHHH 601
TOTAL 3113
@FORMT2-I, Second-order MBPT correlation energies:
----------------------------------------------
E(SCF) = -113.549193070162 a.u.
E2(AA) = -0.004063834523 a.u.
E2(AB) = -0.081986596878 a.u.
E2(TOT) = -0.090114265924 a.u.
Total MBPT(2) energy = -113.639307336085 a.u.
----------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 7 7 11 11]-0.04193 [ 6 6 12 12]-0.03960 [ 8 8 10 10]-0.02979
[ 7 7 14 14]-0.02723 [ 3 3 10 10]-0.02379 [ 5 5 11 11]-0.02104
[ 7 7 10 10]-0.01982 [ 5 5 13 13]-0.01969 [ 5 5 10 10]-0.01938
[ 8 7 10 11] 0.01908 [ 7 8 11 10] 0.01908 [ 7 5 11 14]-0.01841
[ 5 7 14 11]-0.01841 [ 4 4 14 14]-0.01819 [ 7 5 11 13] 0.01801
-----------------------------------------------------------------------------
Norm of T2AB vector ( 2025 symmetry allowed elements): 0.1782423185.
-----------------------------------------------------------------------------
@CHECKOUT-I, Total execution time : 0.3434 seconds.
@GETMEM-I, Allocation of 6500000 words of core required 0.02166 sec.
One- and two-electron integral derivatives are calculated
for RHF hessians and dipole derivatives.
Cartesian gaussians are used.
6 types of atoms
0 symmetry operations
Integrals less than 1.00E-14 are neglected
Atomic type number 1
--------------------
Nuclear charge: 6
Number of symmetry independent atoms: 1
Highest orbital type: p
1 CGTO's of s type
1 CGTO's of p type
Atomic type number 2
--------------------
Nuclear charge: 8
Number of symmetry independent atoms: 1
Highest orbital type: p
1 CGTO's of s type
1 CGTO's of p type
Atomic type number 3
--------------------
Nuclear charge: 1
Number of symmetry independent atoms: 1
Highest orbital type: s
1 CGTO's of s type
Atomic type number 4
--------------------
Nuclear charge: 1
Number of symmetry independent atoms: 1
Highest orbital type: s
1 CGTO's of s type
Atomic type number 5
--------------------
Nuclear charge: 1
Number of symmetry independent atoms: 1
Highest orbital type: s
1 CGTO's of s type
Atomic type number 6
--------------------
Nuclear charge: 1
Number of symmetry independent atoms: 1
Highest orbital type: s
1 CGTO's of s type
Symmetry-adapted nuclear coordinates
------------------------------------
0
C #1 x 1
C #1 y 2
C #1 z 3
O #2 x 4
O #2 y 5
O #2 z 6
H #3 x 7
H #3 y 8
H #3 z 9
H #4 x 10
H #4 y 11
H #4 z 12
H #5 x 13
H #5 y 14
H #5 z 15
H #6 x 16
H #6 y 17
H #6 z 18
Cartesian Coordinates
---------------------
Total number of coordinates: 18
1 C #1 x -1.3834139933
2 y 0.0208944637
3 z 0.0000000000
4 O #2 x 1.3204519573
5 y -0.1248138112
6 z 0.0000000000
7 H #3 x 1.8676116844
8 y 1.6665846179
9 z 0.0000000000
10 H #4 x -2.1125261004
11 y -1.9081741900
12 z 0.0000000000
13 H #5 x -2.1197685238
14 y 0.9868440072
15 z -1.6755009346
16 H #6 x -2.1197685238
17 y 0.9868440072
18 z 1.6755009346
Translational invariance is used.
@ONEDRV-I, maxlop, kdpxao,kstart
0, 4306, 211, 6456578
Evaluation of 1e integral derivatives required 0.99 seconds.
Evaluation of 2e integral derivatives required 3.43 seconds.
Molecular gradient
------------------
C #1 -0.0000691218 -0.0002312618 0.0000000000
O #2 -0.0002261950 0.0000148440 0.0000000000
H #3 0.0001498779 0.0000790903 0.0000000000
H #4 0.0000770372 0.0001295764 0.0000000000
H #5 0.0000342009 0.0000038756 -0.0000524036
H #6 0.0000342009 0.0000038756 0.0000524036
Molecular gradient norm 0.411E-03
Molecular hessian
-----------------
C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z
C #1 x -0.077023
C #1 y 0.026504 0.341883
C #1 z 0.000000 0.000000 0.311240
O #2 x 0.268223 -0.037054 0.000000 -0.155369
O #2 y 0.059025 -0.045317 0.000000 -0.004215 0.240999
O #2 z 0.000000 0.000000 -0.043299 0.000000 0.000000 0.004143
H #3 x -0.007163 0.026763 0.000000 -0.038102 -0.074472 0.000000
H #3 y -0.077240 0.011937 0.000000 0.047662 -0.222514 0.000000
H #3 z 0.000000 0.000000 0.014501 0.000000 0.000000 -0.010599
H #4 x -0.065082 -0.048021 0.000000 -0.029962 0.018413 0.000000
H #4 y -0.057468 -0.174325 0.000000 -0.052694 0.021172 0.000000
H #4 z 0.000000 0.000000 -0.037441 0.000000 0.000000 0.011319
H #5 x -0.059477 0.015904 -0.029883 -0.022395 0.000624 0.023136
H #5 y 0.024589 -0.067089 0.052625 0.023150 0.002830 -0.005287
H #5 z -0.042024 0.049111 -0.122500 -0.033332 0.010981 0.019218
H #6 x -0.059477 0.015904 0.029883 -0.022395 0.000624 -0.023136
H #6 y 0.024589 -0.067089 -0.052625 0.023150 0.002830 0.005287
H #6 z 0.042024 -0.049111 -0.122500 0.033332 -0.010981 0.019218
H #3 x H #3 y H #3 z H #4 x H #4 y H #4 z
H #3 x 0.046106
H #3 y 0.037420 0.194778
H #3 z 0.000000 0.000000 -0.003775
H #4 x 0.008706 0.007586 0.000000 0.059186
H #4 y 0.011219 0.002370 0.000000 0.055112 0.183284
H #4 z 0.000000 0.000000 -0.002183 0.000000 0.000000 0.018958
H #5 x -0.004773 -0.007714 -0.002198 0.013576 0.021915 -0.006549
H #5 y -0.000465 0.006714 -0.000547 -0.016545 -0.016251 -0.012474
H #5 z -0.002651 -0.010672 0.001028 0.015432 0.047954 0.004673
H #6 x -0.004773 -0.007714 0.002198 0.013576 0.021915 0.006549
H #6 y -0.000465 0.006714 0.000547 -0.016545 -0.016251 0.012474
H #6 z 0.002651 0.010672 0.001028 -0.015432 -0.047954 0.004673
H #5 x H #5 y H #5 z H #6 x H #6 y H #6 z
H #5 x 0.057326
H #5 y -0.025232 0.056713
H #5 z 0.039035 -0.065846 0.130531
H #6 x 0.015743 -0.005498 0.023541 0.057326
H #6 y -0.005498 0.017083 -0.031528 -0.025232 0.056713
H #6 z -0.023541 0.031528 -0.032950 -0.039035 0.065846 0.130531
Total dipole moment
-------------------
au Debye
x -0.31390150 -0.79786540
y 0.50392181 1.28085334
z 0.00000000 0.00000000
Conversion factor used: 1 Debye = 2.54177000 a.u.
Total quadrupole moment
-----------------------
au
xx -9.11870494
xy 1.03993668
xz 0.00000000
yy -8.27290610
yz 0.00000000
zz -9.20119448
Total dipole momemt derivatives
-------------------------------
Ex Ey Ez
C #1 x -0.62626776 0.04701235 0.00000000
C #1 y -0.01090842 -0.81216892 0.00000000
C #1 z 0.00000000 0.00000000 -0.84184244
O #2 x -0.59213570 -0.12134009 0.00000000
O #2 y -0.41083756 -0.79112512 0.00000000
O #2 z 0.00000000 0.00000000 -0.32122385
H #3 x 0.32327001 0.07910831 0.00000000
H #3 y 0.40662470 0.63634890 0.00000000
H #3 z 0.00000000 0.00000000 0.20769984
H #4 x 0.30635202 0.19448512 0.00000000
H #4 y 0.50003146 0.58129180 0.00000000
H #4 z 0.00000000 0.00000000 0.07832062
H #5 x 0.29439072 -0.09963285 0.16694038
H #5 y -0.24245509 0.19282667 -0.21425796
H #5 z 0.41314060 -0.21598570 0.43852292
H #6 x 0.29439072 -0.09963285 -0.16694038
H #6 y -0.24245509 0.19282667 0.21425796
H #6 z -0.41314060 0.21598570 0.43852292
@CHECKOUT-I, Total execution time : 4.4747 seconds.
@GETMEM-I, Allocation of 6500000 words of core required 0.01613 sec.
Coupled-perturbed HF (CPHF) equations
are solved for RHF hessian and dipole derivatives.
There are 18 perturbations within irrep 1.
CPHF converged after 13 iterations.
Static polarizability
---------------------
Ex Ey Ez
Ex 9.470249 1.884171 0.000000
Ey 1.884171 8.748152 0.000000
Ez 0.000000 0.000000 5.743014
Static hyperpolarizability
--------------------------
Ex Ey Ez
xx 8.012503 -3.240427 0.000000
xy -3.240427 -0.807917 0.000000
xz 0.000000 0.000000 4.172721
yy -0.807917 -3.078517 0.000000
yz 0.000000 0.000000 -3.014237
zz 4.172721 -3.014237 0.000000
@CHECKOUT-I, Total execution time : 0.2929 seconds.
Normal Coordinate Analysis
----------------------------------------------------------------
Irreducible Harmonic Infrared Type
Representation Frequency Intensity
----------------------------------------------------------------
(cm-1) (km/mol)
----------------------------------------------------------------
---- 11.2785i 10.6430 ROTATION
---- 10.9241i 4.4806 ROTATION
---- 0.0149i 0.0000 TRANSLATION
---- 0.0091 0.0000 TRANSLATION
---- 0.0175 0.0000 TRANSLATION
---- 14.7070 7.7364 ROTATION
A'' 399.5870 75.0716 VIBRATION
A' 1208.6071 18.0349 VIBRATION
A'' 1308.3420 4.9754 VIBRATION
A' 1316.8826 2.2648 VIBRATION
A' 1722.9973 15.0302 VIBRATION
A' 1769.1253 4.0684 VIBRATION
A'' 1814.4062 2.1822 VIBRATION
A' 1830.4303 1.8958 VIBRATION
A' 3516.4888 6.7149 VIBRATION
A'' 3679.3807 10.4628 VIBRATION
A' 3716.2562 1.5782 VIBRATION
A' 4227.0239 24.8460 VIBRATION
----------------------------------------------------------------
Normal Coordinates
[Dimensions are Mass**-1/2 Distance]
A'' A' A''
399.59 1208.61 1308.34
VIBRATION VIBRATION VIBRATION
X Y Z X Y Z X Y Z
C 0.0000 0.0000 0.0137 0.1411 0.2829 0.0000 0.0000 0.0000 0.4100
O 0.0000 0.0000 -0.2401 -0.2594 -0.0662 0.0000 0.0000 0.0000 -0.2129
H 0.0000 0.0000 0.8538 0.4151 -0.1710 0.0000 0.0000 0.0000 -0.0182
H 0.0000 0.0000 0.2849 0.6318 -0.1439 0.0000 0.0000 0.0000 -0.2162
H -0.0374 -0.2270 -0.1146 -0.2502 -0.1989 -0.0365 0.5822 -0.0570 -0.1661
H 0.0374 0.2270 -0.1146 -0.2502 -0.1989 0.0365 -0.5822 0.0570 -0.1661
A' A' A'
1316.88 1723.00 1769.13
VIBRATION VIBRATION VIBRATION
X Y Z X Y Z X Y Z
C 0.5975 -0.0972 0.0000 0.0292 -0.3138 0.0000 0.4574 0.0790 0.0000
O -0.6310 0.0484 0.0000 -0.1519 0.2723 0.0000 -0.0309 -0.0322 0.0000
H -0.2125 0.0078 0.0000 0.7765 -0.1977 0.0000 -0.1309 0.0265 0.0000
H 0.0730 0.0124 0.0000 -0.3606 0.0348 0.0000 -0.4640 0.2535 0.0000
H 0.2957 0.0611 -0.0027 0.0441 0.0804 0.0815 -0.4301 -0.2123 0.1122
H 0.2957 0.0611 0.0027 0.0441 0.0804 -0.0815 -0.4301 -0.2123 -0.1122
A'' A' A'
1814.41 1830.43 3516.49
VIBRATION VIBRATION VIBRATION
X Y Z X Y Z X Y Z
C 0.0000 0.0000 0.2138 0.0826 -0.1778 0.0000 0.1749 -0.0355 0.0000
O 0.0000 0.0000 0.0228 0.0134 -0.0504 0.0000 0.0019 -0.0003 0.0000
H 0.0000 0.0000 0.0034 -0.0878 0.0146 0.0000 -0.0094 -0.0034 0.0000
H 0.0000 0.0000 -0.7225 0.2388 -0.1247 0.0000 -0.1681 -0.4390 0.0000
H -0.2583 -0.3823 -0.0549 -0.2448 0.4623 0.4069 -0.2169 0.2830 -0.4964
H 0.2583 0.3823 -0.0549 -0.2448 0.4623 -0.4069 -0.2169 0.2830 0.4964
A'' A' A'
3679.38 3716.26 4227.02
VIBRATION VIBRATION VIBRATION
X Y Z X Y Z X Y Z
C 0.0000 0.0000 0.3143 0.0245 0.3137 0.0000 0.0149 -0.0114 0.0000
O 0.0000 0.0000 -0.0001 -0.0015 -0.0078 0.0000 -0.0877 -0.2281 0.0000
H 0.0000 0.0000 -0.0039 -0.0039 0.0212 0.0000 0.2944 0.9235 0.0000
H 0.0000 0.0000 0.0056 -0.2922 -0.7843 0.0000 0.0040 0.0139 0.0000
H -0.2335 0.3182 -0.5430 0.1088 -0.1441 0.2596 -0.0002 0.0053 -0.0067
H 0.2335 -0.3182 -0.5430 0.1088 -0.1441 -0.2596 -0.0002 0.0053 0.0067
Gradient vector in normal coordinate representation
----------------------------------------------------------
i W(I) dE/dQ(i) [dE/dQ(i)]/w(i)
(relative)
----------------------------------------------------------
7 399.59 0.0000000000 0.0000000000
8 1208.61 0.0000463852 0.0930958816
9 1308.34 0.0000000000 0.0000000000
10 1316.88 0.0001215911 0.5871009363
11 1723.00 0.0001815157 1.0000000000
12 1769.13 -0.0001066180 0.3360152592
13 1814.41 0.0000000000 0.0000000000
14 1830.43 -0.0000339370 0.0329040890
15 3516.49 -0.0000364423 0.0197496325
16 3679.38 0.0000000000 0.0000000000
17 3716.26 -0.0002179438 0.6684046025
18 4227.02 0.0001380521 0.2357804438
----------------------------------------------------------
Normal modes in internal coordinates
---------------------------------------------------------------------------
11.279 10.924 0.015 0.009 0.017
---------------------------------------------------------------------------
R2 0.000000 0.000000 0.000000 0.000000 0.000000
R3 0.000000 0.000000 0.000000 0.000000 0.000000
A3 0.000000 0.000000 0.000000 0.000000 0.000000
R4 0.000000 0.000000 0.000000 0.000000 0.000000
A4 0.000000 0.000000 0.000000 0.000000 0.000000
D4 0.000000 0.000000 0.000000 0.000000 0.000000
R5 0.000000 0.000000 0.000000 0.000000 0.000000
A5 0.000000 0.000000 0.000000 0.000000 0.000000
D5 0.000000 0.000000 0.000000 0.000000 0.000000
R6 0.000000 0.000000 0.000000 0.000000 0.000000
A6 0.000000 0.000000 0.000000 0.000000 0.000000
D6 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------------------
14.707 399.587 1208.607 1308.342 1316.883
---------------------------------------------------------------------------
R2 0.000000 0.000000 -0.188192 0.000000 -0.930314
R3 0.000000 0.000000 -0.013875 0.000000 -0.055706
A3 0.000000 0.000000 0.431940 0.000000 -0.052155
R4 0.000000 0.000000 0.004487 0.000000 -0.007093
A4 0.000000 0.000000 -0.646138 0.000000 0.169444
D4 0.000000 0.575002 0.000000 -0.275571 0.000000
R5 0.000000 0.002976 0.003768 -0.005447 0.000704
A5 0.000000 -0.007423 0.303502 -0.638594 -0.182736
D5 0.000000 0.578466 0.296690 0.232806 -0.128734
R6 0.000000 -0.002976 0.003768 0.005447 0.000704
A6 0.000000 0.007423 0.303502 0.638594 -0.182736
D6 0.000000 0.578466 -0.296690 0.232806 0.128734
---------------------------------------------------------------------------
1722.997 1769.125 1814.406 1830.430 3516.489
---------------------------------------------------------------------------
R2 -0.091513 -0.250450 0.000000 -0.042785 -0.049771
R3 -0.027339 -0.005234 0.000000 -0.001108 -0.005924
A3 0.855851 -0.149189 0.000000 -0.069719 -0.001736
R4 0.021369 -0.008612 0.000000 -0.014316 0.469721
A4 0.409902 0.535318 0.000000 -0.181613 0.027989
D4 0.000000 0.000000 -0.761024 0.000000 0.000000
R5 0.002143 -0.000780 0.015208 0.011393 0.622590
A5 -0.069715 0.531701 0.197402 0.277331 0.020112
D5 -0.200238 0.177395 0.413790 -0.634836 -0.002958
R6 0.002143 -0.000780 -0.015208 0.011393 0.622590
A6 -0.069715 0.531701 -0.197402 0.277331 0.020112
D6 0.200238 -0.177395 0.413790 0.634836 0.002958
---------------------------------------------------------------------------
3679.381 3716.256 4227.024
---------------------------------------------------------------------------
R2 0.000000 -0.002330 -0.022684
R3 0.000000 0.019937 0.999175
A3 0.000000 -0.037628 -0.011481
R4 0.000000 0.873739 -0.015485
A4 0.000000 -0.045989 -0.016822
D4 -0.045374 0.000000 0.000000
R5 0.704286 -0.336531 0.010709
A5 -0.044221 0.026193 0.009972
D5 0.031559 0.048829 0.005067
R6 -0.704286 -0.336531 0.010709
A6 0.044221 0.026193 0.009972
D6 0.031559 -0.048829 -0.005067
---------------------------------------------------------------------------
----------------------------------------------------------------
Dipole Moment Function
(Normal Coordinate Basis)
----------------------------------------------------------------
Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ
----------------------------------------------------------------
Q7 A'' 0.000000 0.000000 0.277501
Q8 A' 0.134713 0.018768 0.000000
Q9 A'' 0.000000 0.000000 0.071440
Q10 A' 0.048196 0.000524 0.000000
Q11 A' 0.124088 -0.004457 0.000000
Q12 A' 0.055145 0.033651 0.000000
Q13 A'' 0.000000 0.000000 -0.047312
Q14 A' 0.026220 0.035457 0.000000
Q15 A' 0.081877 -0.013573 0.000000
Q16 A'' 0.000000 0.000000 0.103598
Q17 A' -0.015407 0.037169 0.000000
Q18 A' -0.016292 -0.158812 0.000000
----------------------------------------------------------------
Vibrational frequencies after rotational projection of
Cartesian force constants:
1 0.0016i
2 0.0012i
3 0.0009i
4 0.0003i
5 0.0006
6 0.0008
7 399.5830
8 1208.6070
9 1308.3419
10 1316.8826
11 1722.9973
12 1769.1253
13 1814.4061
14 1830.4303
15 3516.4888
16 3679.3807
17 3716.2562
18 4227.0239
Zero-point vibrational energy = 37.8973 kcal/mole.
|
