ACETONA

Entering Link 1 = C:\G09W\l1.exe PID= 11048.
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Cite this work as:

Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009
18-Sep-2019
******************************************
%chk=C:\Users\Juliana\Desktop\Gaussian\optimizaci�n\ALANINA\ACETONA.chk
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.4366 2.21777 -0.00004
O 0.78094 2.22392 -0.15449
C -1.2578 0.91499 0.00002
H -2.3014 1.1512 0.0001
H -1.02135 0.3443 -0.87366
H -1.02121 0.34429 0.87364
C -1.24471 3.51231 0.20665
H -1.93747 3.63292 -0.59985
H -1.78021 3.4547 1.13121
H -0.57793 4.34876 0.23219
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2273 estimate D2E/DX2 !
! R2 R(1,3) 1.54 estimate D2E/DX2 !
! R9 R(7,10) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 122.2249 estimate D2E/DX2 !
! A2 A(2,1,7) 122.2249 estimate D2E/DX2 !
! A3 A(3,1,7) 115.5502 estimate D2E/DX2 !
! A4 A(1,3,4) 109.4712 estimate D2E/DX2 !
! A5 A(1,3,5) 109.4712 estimate D2E/DX2 !
! A6 A(1,3,6) 109.4712 estimate D2E/DX2 !
! A7 A(4,3,5) 109.4713 estimate D2E/DX2 !
! A8 A(4,3,6) 109.4712 estimate D2E/DX2 !
! A9 A(5,3,6) 109.4712 estimate D2E/DX2 !
! A10 A(1,7,8) 109.4712 estimate D2E/DX2 !
! A11 A(1,7,9) 109.4712 estimate D2E/DX2 !
! A12 A(1,7,10) 109.4712 estimate D2E/DX2 !
! A13 A(8,7,9) 109.4713 estimate D2E/DX2 !
! A14 A(8,7,10) 109.4712 estimate D2E/DX2 !
! A15 A(9,7,10) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,3,4) -171.4503 estimate D2E/DX2 !
! D2 D(2,1,3,5) -51.4503 estimate D2E/DX2 !
! D3 D(2,1,3,6) 68.5497 estimate D2E/DX2 !
! D4 D(7,1,3,4) 8.5519 estimate D2E/DX2 !
! D5 D(7,1,3,5) 128.5519 estimate D2E/DX2 !
! D6 D(7,1,3,6) -111.4481 estimate D2E/DX2 !
! D7 D(2,1,7,8) 117.5673 estimate D2E/DX2 !
! D8 D(2,1,7,9) -122.4326 estimate D2E/DX2 !
! D9 D(2,1,7,10) -2.4326 estimate D2E/DX2 !
! D10 D(3,1,7,8) -62.4349 estimate D2E/DX2 !
! D11 D(3,1,7,9) 57.5651 estimate D2E/DX2 !
! D12 D(3,1,7,10) 177.5651 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 46 maximum allowed number of steps= 100.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.436599 2.217770 -0.000039
2 8 0 0.780945 2.223924 -0.154492
3 6 0 -1.257795 0.914990 0.000015
4 1 0 -2.301396 1.151204 0.000101
5 1 0 -1.021350 0.344302 -0.873660
6 1 0 -1.021211 0.344286 0.873642
7 6 0 -1.244710 3.512311 0.206649
8 1 0 -1.937467 3.632922 -0.599851
9 1 0 -1.780214 3.454703 1.131212
10 1 0 -0.577930 4.348762 0.232193
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.227317 0.000000
3 C 1.540000 2.427683 0.000000
4 H 2.148263 3.267331 1.070000 0.000000
5 H 2.148263 2.701565 1.070000 1.747303 0.000000
6 H 2.148263 2.799619 1.070000 1.747303 1.747303
7 C 1.540000 2.427683 2.605561 2.595010 3.354585
8 H 2.148263 3.094088 2.865126 2.579014 3.424801
9 H 2.148263 3.118876 2.828899 2.618616 3.777563
10 H 2.148263 2.551667 3.508122 3.639861 4.177947
6 7 8 9 10
6 H 0.000000
7 C 3.245184 0.000000
8 H 3.718311 1.070000 0.000000
9 H 3.212028 1.070000 1.747303 0.000000
10 H 4.079680 1.070000 1.747303 1.747303 0.000000
Stoichiometry C3H6O
Framework group C1[X(C3H6O)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.000000 0.190754 -0.000014
2 8 0 0.000000 1.418071 0.000004
3 6 0 1.302780 -0.630442 0.000002
4 1 0 1.072548 -1.664557 -0.149993
5 1 0 1.939763 -0.288781 -0.788935
6 1 0 1.801209 -0.508558 0.938945
7 6 0 -1.302780 -0.630442 0.000002
8 1 0 -1.355571 -1.215570 -0.894279
9 1 0 -1.315987 -1.278335 0.851448
10 1 0 -2.141961 0.032008 0.042847
---------------------------------------------------------------------
Rotational constants (GHZ): 9.8935898 8.3876027 4.8048673
Standard basis: 3-21G (6D, 7F)
There are 48 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
48 basis functions, 78 primitive gaussians, 48 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 118.6170896794 Hartrees.
NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T NBF= 48
NBsUse= 48 1.00D-06 NBFU= 48
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1
AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1517736.
SCF Done: E(RHF) = -190.883756937 A.U. after 14 cycles
Convg = 0.2833D-08 -V/T = 2.0021
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.45106 -11.28468 -11.17210 -11.17127 -1.38789
Alpha occ. eigenvalues -- -0.39823
Alpha virt. eigenvalues -- 0.16321 0.26836 0.31593 0.32362 0.32749
Alpha virt. eigenvalues -- 2.24456 3.53507
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.816511 0.538724 0.166630 -0.033240 -0.035588 -0.035635
2 O 0.538724 8.161781 -0.078213 0.001902 0.000682 0.000216
3 C 0.166630 -0.078213 5.648543 0.350528 0.365832 0.366226
4 H -0.033240 0.001902 0.350528 0.507884 -0.022325 -0.022004
5 H -0.035588 0.000682 0.365832 -0.022325 0.449837 -0.015216
6 H -0.035635 0.000216 0.366226 -0.022004 -0.015216 0.451822
7 C 0.193252 -0.080887 -0.136613 0.004031 0.003366 0.002999
8 H -0.036814 0.001121 0.003594 -0.000332 -0.000208 0.000030
9 H -0.037279 0.001239 0.004141 -0.000665 0.000018 -0.000184
10 H -0.039226 0.003332 0.004306 -0.000037 -0.000065 -0.000076
7 8 9 10
1 C 0.193252 -0.036814 -0.037279 -0.039226
2 O -0.080887 0.001121 0.001239 0.003332
3 C -0.136613 0.003594 0.004141 0.004306
4 H 0.004031 -0.000332 -0.000665 -0.000037
5 H 0.003366 -0.000208 0.000018 -0.000065
6 H 0.002999 0.000030 -0.000184 -0.000076
7 C 5.626445 0.359309 0.358671 0.359921
8 H 0.359309 0.480917 -0.021255 -0.018682
9 H 0.358671 -0.021255 0.484645 -0.019284
10 H 0.359921 -0.018682 -0.019284 0.459129
Mulliken atomic charges:
1
1 C 0.502664
2 O -0.549898
3 C -0.694974
4 H 0.214257
5 H 0.253667
6 H 0.251823
7 C -0.690495
8 H 0.232321
9 H 0.229951
10 H 0.250682
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.502664
2 O -0.549898
3 C 0.024774
7 C 0.022460
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 297.1232
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0909 Y= -3.1414 Z= 0.0179
Tot= 3.1428
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.5892 YY= -29.7950 ZZ= -24.2717
XY= 0.0709 XZ= 0.0404 YZ= -0.0235
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.2961 YY= -3.9097 ZZ= 1.6136
XY= 0.0709 XZ= 0.0404 YZ= -0.0235
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.2559 YYY= -3.4411 ZZZ= 0.2360
XYY= -0.6371
XXY= 2.1941 XXZ= -0.0415 XZZ= 0.9315
YZZ= 1.4322
YYZ= -0.1127 XYZ= -0.2333
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -195.8461 YYYY= -150.0489 ZZZZ= -33.8132
XXXY= -1.5535
XXXZ= -0.5476 YYYX= 0.3512 YYYZ= 0.3274
ZZZX= 0.7160
ZZZY= -0.2128 XXYY= -58.1695 XXZZ= -36.7474
YYZZ= -27.8954
XXYZ= -0.3306 YYXZ= -0.0710 ZZXY= 1.1535
N-N= 1.186170896794D+02 E-N=-6.841754858927D+02 KE= 1.904865481121D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.020270336 0.003228796 -0.002545860
2 8 -0.029960482 -0.001022541 0.003768246
3 6 0.005073024 0.023587314 -0.002000331
4 1 -0.008731086 -0.001385351 0.000569061
5 1 0.003714046 -0.006313534 -0.006136907
6 1 0.003058755 -0.006347084 0.007460644
7 6 0.016933912 -0.017195031 -0.002208562
8 1 -0.008550235 0.000685924 -0.007014223
9 1 -0.007381622 -0.000693738 0.008264361
10 1 0.005573353 0.005455243 -0.000156429
-------------------------------------------------------------------
Cartesian Forces: Max 0.029960482 RMS 0.010158834
Berny optimization.
Internal Forces: Max 0.030201256 RMS 0.007075013
Search for a local minimum.
Step number 1 out of a maximum of 46
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.00237 0.00237 0.07243 0.07243
Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000
Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.922131000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-3.98802044D-03 EMin= 2.36824111D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02662712 RMS(Int)= 0.00055508
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.31929 -0.03020 0.00000 -0.03261 -0.03261 2.28668
R2 2.91018 -0.00973 0.00000 -0.03366 -0.03366 2.87652
R3 2.91018 -0.01348 0.00000 -0.04660 -0.04660 2.86358
R4 2.02201 0.00821 0.00000 0.02182 0.02182 2.04382
R5 2.02201 0.00920 0.00000 0.02445 0.02445 2.04645
R6 2.02201 0.01015 0.00000 0.02698 0.02698 2.04899
R7 2.02201 0.01090 0.00000 0.02897 0.02897 2.05097
R8 2.02201 0.01087 0.00000 0.02889 0.02889 2.05090
R9 2.02201 0.00773 0.00000 0.02055 0.02055 2.04256
A1 2.13323 -0.00103 0.00000 -0.00406 -0.00419 2.12904
A2 2.13323 0.00099 0.00000 0.00389 0.00376 2.13698
A3 2.01673 0.00004 0.00000 0.00017 0.00003 2.01676
A4 1.91063 0.00555 0.00000 0.04113 0.04095 1.95159
A5 1.91063 -0.00063 0.00000 -0.00617 -0.00645 1.90419
A6 1.91063 -0.00091 0.00000 -0.01051 -0.01068 1.89996
A7 1.91063 -0.00068 0.00000 0.00583 0.00556 1.91619
A8 1.91063 -0.00149 0.00000 -0.00443 -0.00449 1.90614
A9 1.91063 -0.00184 0.00000 -0.02586 -0.02613 1.88450
A10 1.91063 0.00044 0.00000 0.00042 0.00042 1.91106
A11 1.91063 0.00109 0.00000 0.00547 0.00546 1.91610
A12 1.91063 -0.00118 0.00000 -0.00376 -0.00376 1.90687
A13 1.91063 -0.00200 0.00000 -0.01914 -0.01914 1.89149
A14 1.91063 0.00079 0.00000 0.00721 0.00721 1.91784
A15 1.91063 0.00086 0.00000 0.00980 0.00979 1.92043
D1 -2.99237 -0.00030 0.00000 0.00802 0.00797 -2.98440
D2 -0.89798 0.00188 0.00000 0.03657 0.03660 -0.86138
D3 1.19642 -0.00132 0.00000 -0.00531 -0.00518 1.19124
D4 0.14926 -0.00012 0.00000 0.03774 0.03762 0.18688
D5 2.24365 0.00207 0.00000 0.06630 0.06625 2.30990
D6 -1.94514 -0.00113 0.00000 0.02442 0.02447 -1.92067
D7 2.05194 0.00079 0.00000 0.02578 0.02581 2.07775
D8 -2.13685 -0.00073 0.00000 0.00594 0.00597 -2.13088
D9 -0.04246 0.00027 0.00000 0.01899 0.01903 -0.02342
D10 -1.08969 0.00060 0.00000 -0.00395 -0.00399 -1.09368
D11 1.00470 -0.00092 0.00000 -0.02378 -0.02382 0.98088
D12 3.09910 0.00008 0.00000 -0.01073 -0.01076 3.08833
Item Value Threshold Converged?
Maximum Force 0.030201 0.000450 NO
RMS Force 0.007075 0.000300 NO
Maximum Displacement 0.061747 0.001800 NO
RMS Displacement 0.026746 0.001200 NO
Predicted change in Energy=-2.035504D-03
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.446302 2.224706 -0.015290
2 8 0 0.754902 2.219927 -0.161343
3 6 0 -1.262357 0.939793 -0.004624
4 1 0 -2.325355 1.138585 -0.020702
5 1 0 -0.988675 0.339016 -0.863063
6 1 0 -1.018096 0.376866 0.889306
7 6 0 -1.232831 3.500408 0.208802
8 1 0 -1.948299 3.631050 -0.596788
9 1 0 -1.779090 3.435629 1.144356
10 1 0 -0.551626 4.339193 0.235115
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210060 0.000000
3 C 1.522190 2.394293 0.000000
4 H 2.170375 3.267578 1.081546 0.000000
5 H 2.137455 2.659003 1.082937 1.770761 0.000000
6 H 2.135358 2.764826 1.084278 1.765575 1.753024
7 C 1.515341 2.393266 2.569664 2.612372 3.347074
8 H 2.138209 3.080288 2.839725 2.585813 3.439370
9 H 2.141829 3.099015 2.795776 2.632903 3.774055
10 H 2.131865 2.521008 3.481169 3.668167 4.171141
6 7 8 9 10
6 H 0.000000
7 C 3.204014 0.000000
8 H 3.696412 1.085329 0.000000
9 H 3.162308 1.085290 1.760228 0.000000
10 H 4.042969 1.080876 1.773197 1.774772 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.004912 0.188586 -0.010756
2 8 0 -0.001994 1.398570 0.002586
3 6 0 1.284100 -0.620983 -0.000433
4 1 0 1.099566 -1.672776 -0.171954
5 1 0 1.950184 -0.236495 -0.762832
6 1 0 1.768821 -0.495949 0.961373
7 6 0 -1.285563 -0.621373 0.001834
8 1 0 -1.341318 -1.224864 -0.898515
9 1 0 -1.291581 -1.285788 0.859955
10 1 0 -2.131469 0.049938 0.047406
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.6780D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002351681 0.000800538 0.004146383
2 8 0.001189120 -0.000821703 -0.001753251
3 6 0.000533168 0.003173297 -0.002414133
4 1 0.000878049 -0.000891394 0.000053741
5 1 -0.000239929 -0.001281827 0.000694435
6 1 -0.000309650 -0.000754515 0.000197827
7 6 0.002907958 -0.002094193 -0.001316982
8 1 -0.000714302 0.000884669 0.000778641
9 1 -0.000583080 0.000675882 -0.000515785
10 1 -0.001309654 0.000309246 0.000129124
-------------------------------------------------------------------
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -2.02D-03 DEPred=-2.04D-03 R= 9.94D-01
SS= 1.41D+00 RLast= 1.45D-01 DXNew= 5.0454D-01 4.3494D-01
Trust test= 9.94D-01 RLast= 1.45D-01 DXMaxT set to 4.35D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00232 0.00237 0.00250 0.06873 0.07158
Eigenvalues --- 0.07217 0.07336 0.15274 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16367 0.24737 0.25001
Eigenvalues --- 0.28249 0.28556 0.36862 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.38532 0.945291000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Quartic linear search produced a step of 0.00938.
Maximum step size ( 0.435) exceeded in Quadratic search.
-- Step size scaled by 0.949
R1 2.28668 0.00140 -0.00031 -0.00469 -0.00500 2.28168
R2 2.87652 -0.00068 -0.00032 -0.00860 -0.00892 2.86761
R3 2.86358 -0.00048 -0.00044 -0.01037 -0.01081 2.85277
R4 2.04382 -0.00103 0.00020 0.00146 0.00167 2.04549
R5 2.04645 0.00010 0.00023 0.00485 0.00508 2.05154
R6 2.04899 0.00049 0.00025 0.00632 0.00657 2.05556
R7 2.05097 0.00000 0.00027 0.00545 0.00572 2.05669
R8 2.05090 -0.00019 0.00027 0.00494 0.00521 2.05611
R9 2.04256 -0.00058 0.00019 0.00237 0.00256 2.04512
A1 2.12904 -0.00137 -0.00004 -0.00400 -0.01168 2.11736
A2 2.13698 0.00078 0.00004 0.00572 -0.00214 2.13485
A3 2.01676 0.00062 0.00000 0.00439 -0.00330 2.01346
A4 1.95159 0.00069 0.00038 0.01253 0.01284 1.96443
A5 1.90419 0.00157 -0.00006 0.00873 0.00861 1.91279
A6 1.89996 0.00042 -0.00010 -0.00093 -0.00103 1.89893
A7 1.91619 -0.00076 0.00005 -0.00090 -0.00097 1.91522
A8 1.90614 -0.00075 -0.00004 -0.00644 -0.00649 1.89965
A9 1.88450 -0.00123 -0.00025 -0.01393 -0.01417 1.87033
A10 1.91106 0.00139 0.00000 0.00799 0.00796 1.91902
A11 1.91610 0.00069 0.00005 0.00432 0.00436 1.92045
A12 1.90687 0.00144 -0.00004 0.00905 0.00897 1.91583
A13 1.89149 -0.00145 -0.00018 -0.01457 -0.01475 1.87674
A14 1.91784 -0.00114 0.00007 -0.00386 -0.00385 1.91400
A15 1.92043 -0.00094 0.00009 -0.00303 -0.00298 1.91745
D1 -2.98440 0.00036 0.00007 0.18251 0.18196 -2.80244
D2 -0.86138 0.00093 0.00034 0.19553 0.19535 -0.66603
D3 1.19124 0.00058 -0.00005 0.18323 0.18260 1.37384
D4 0.18688 -0.00042 0.00035 -0.04421 -0.04333 0.14355
D5 2.30990 0.00015 0.00062 -0.03119 -0.02995 2.27996
D6 -1.92067 -0.00021 0.00023 -0.04349 -0.04269 -1.96336
D7 2.07775 -0.00008 0.00024 -0.10406 -0.10390 1.97385
D8 -2.13088 -0.00059 0.00006 -0.11441 -0.11448 -2.24536
D9 -0.02342 -0.00042 0.00018 -0.10979 -0.10973 -0.13316
D10 -1.09368 0.00067 -0.00004 0.12362 0.12371 -0.96997
D11 0.98088 0.00016 -0.00022 0.11326 0.11313 1.09400
D12 3.08833 0.00033 -0.00010 0.11788 0.11787 -3.07698
RMS Force 0.000823 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.435126 2.219411 0.060187
2 8 0 0.741088 2.218959 -0.212519
3 6 0 -1.260525 0.947761 -0.005723
4 1 0 -2.323004 1.145179 -0.067490
5 1 0 -0.947685 0.354481 -0.859384
6 1 0 -1.064414 0.355950 0.885632
7 6 0 -1.225135 3.495349 0.223980
8 1 0 -1.961715 3.580947 -0.572661
9 1 0 -1.764475 3.481125 1.168840
10 1 0 -0.556739 4.346012 0.194905
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.207414 0.000000
3 C 1.517472 2.380161 0.000000
4 H 2.175858 3.250030 1.082428 0.000000
5 H 2.141562 2.597435 1.085627 1.773076 0.000000
6 H 2.133037 2.817193 1.087757 1.765042 1.748916
7 C 1.509623 2.384478 2.558167 2.610281 3.334022
8 H 2.141203 3.047927 2.783299 2.513701 3.394193
9 H 2.142009 3.127149 2.837517 2.701317 3.815329
10 H 2.134331 2.524818 3.476158 3.665225 4.146888
6 7 8 9 10
6 H 0.000000
7 C 3.212388 0.000000
8 H 3.651352 1.088354 0.000000
9 H 3.215122 1.088049 1.755476 0.000000
10 H 4.081107 1.082232 1.774384 1.776290 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.005505 0.188324 0.067536
2 8 0 0.012422 1.392582 -0.017852
3 6 0 1.271817 -0.627084 -0.011701
4 1 0 1.087065 -1.665432 -0.255321
5 1 0 1.937447 -0.190233 -0.749728
6 1 0 1.780062 -0.576635 0.948693
7 6 0 -1.286271 -0.607180 -0.008444
8 1 0 -1.295640 -1.210332 -0.914333
9 1 0 -1.353698 -1.286862 0.838513
10 1 0 -2.134853 0.064485 -0.009346
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.8707D-08 -V/T = 2.0018
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.011784933 0.002540581 -0.031590491
2 8 0.010507830 -0.000611083 0.009221333
3 6 0.000682065 -0.005789732 0.009611591
4 1 0.001767181 0.000372595 0.000718732
5 1 0.000369760 0.002502783 0.001660159
6 1 -0.002216194 -0.001000088 -0.000892913
7 6 -0.000595993 0.002475194 0.011540942
8 1 0.002528700 -0.001352342 0.000853085
9 1 0.000087162 0.001744331 -0.001596593
10 1 -0.001345580 -0.000882239 0.000474154
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 1 3 2
DE= 2.30D-03 DEPred=-4.62D-04 R=-4.99D+00
Trust test=-4.99D+00 RLast= 4.34D-01 DXMaxT set to 2.17D-01
Eigenvalues --- 0.00205 0.00237 0.03409 0.06669 0.07036
Eigenvalues --- 0.07181 0.07311 0.13764 0.15999 0.16000
Eigenvalues --- 0.16000 0.16130 0.17108 0.24078 0.24970
Eigenvalues --- 0.28410 0.28556 0.36841 0.37230 0.37230
Eigenvalues --- 0.37230 0.37278 0.38421 0.948921000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Quartic linear search produced a step of -0.87453.
R1 2.28168 0.00815 0.00437 0.00110 0.00548 2.28716
R2 2.86761 0.00247 0.00780 -0.00289 0.00491 2.87251
R3 2.85277 0.00255 0.00945 -0.00269 0.00676 2.85953
R4 2.04549 -0.00171 -0.00146 -0.00237 -0.00383 2.04166
R5 2.05154 -0.00257 -0.00445 0.00056 -0.00388 2.04765
R6 2.05556 -0.00059 -0.00575 0.00225 -0.00350 2.05207
R7 2.05669 -0.00244 -0.00500 0.00051 -0.00449 2.05220
R8 2.05611 -0.00145 -0.00456 0.00026 -0.00430 2.05181
R9 2.04512 -0.00154 -0.00224 -0.00117 -0.00341 2.04172
A1 2.11736 0.00036 0.01021 -0.00524 0.00533 2.12268
A2 2.13485 -0.00061 0.00187 0.00327 0.00548 2.14033
A3 2.01346 0.00165 0.00289 0.00344 0.00667 2.02014
A4 1.96443 -0.00140 -0.01123 0.00570 -0.00547 1.95896
A5 1.91279 -0.00257 -0.00753 0.00854 0.00106 1.91385
A6 1.89893 0.00415 0.00090 0.00355 0.00445 1.90338
A7 1.91522 0.00137 0.00085 -0.00149 -0.00054 1.91468
A8 1.89965 -0.00135 0.00568 -0.00687 -0.00118 1.89847
A9 1.87033 -0.00010 0.01239 -0.01033 0.00205 1.87238
A10 1.91902 -0.00311 -0.00696 0.00613 -0.00081 1.91821
A11 1.92045 0.00320 -0.00381 0.00594 0.00214 1.92260
A12 1.91583 0.00068 -0.00784 0.01052 0.00272 1.91856
A13 1.87674 0.00010 0.01290 -0.01235 0.00056 1.87729
A14 1.91400 0.00042 0.00336 -0.00552 -0.00210 1.91189
A15 1.91745 -0.00132 0.00260 -0.00523 -0.00259 1.91485
D1 -2.80244 -0.00331 -0.15913 0.07978 -0.07902 -2.88146
D2 -0.66603 -0.00436 -0.17084 0.08790 -0.08268 -0.74871
D3 1.37384 -0.00355 -0.15969 0.08232 -0.07706 1.29678
D4 0.14355 0.00431 0.03789 0.08834 0.12597 0.26952
D5 2.27996 0.00327 0.02619 0.09647 0.12231 2.40227
D6 -1.96336 0.00407 0.03733 0.09089 0.12793 -1.83542
D7 1.97385 0.00326 0.09086 0.00249 0.09363 2.06748
D8 -2.24536 0.00343 0.10011 -0.00531 0.09512 -2.15024
D9 -0.13316 0.00427 0.09596 -0.00125 0.09502 -0.03814
D10 -0.96997 -0.00458 -0.10819 -0.00512 -0.11363 -1.08360
D11 1.09400 -0.00440 -0.09893 -0.01292 -0.11214 0.98186
D12 -3.07698 -0.00356 -0.10308 -0.00886 -0.11224 3.09397
RMS Force 0.003057 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.447862 2.226265 -0.025180
2 8 0 0.747855 2.218514 -0.212410
3 6 0 -1.260737 0.941877 -0.011505
4 1 0 -2.321909 1.128679 -0.090806
5 1 0 -0.941165 0.299619 -0.823606
6 1 0 -1.067801 0.410049 0.915387
7 6 0 -1.226905 3.499840 0.221550
8 1 0 -1.965334 3.639330 -0.562422
9 1 0 -1.759469 3.435728 1.165567
10 1 0 -0.554401 4.345271 0.239193
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210312 0.000000
3 C 1.520068 2.388432 0.000000
4 H 2.172798 3.259751 1.080402 0.000000
5 H 2.143081 2.628403 1.083572 1.769403 0.000000
6 H 2.137202 2.799835 1.085907 1.761147 1.747091
7 C 1.513201 2.393699 2.568781 2.630400 3.378670
8 H 2.141985 3.082631 2.841869 2.579328 3.502971
9 H 2.144992 3.109196 2.802415 2.686501 3.802842
10 H 2.138090 2.534346 3.484947 3.685031 4.200765
6 7 8 9 10
6 H 0.000000
7 C 3.170730 0.000000
8 H 3.663023 1.085977 0.000000
9 H 3.113796 1.085773 1.752079 0.000000
10 H 4.025766 1.080429 1.769653 1.771335 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.004754 0.187615 -0.004129
2 8 0 0.015231 1.397753 0.000575
3 6 0 1.276296 -0.630624 -0.002744
4 1 0 1.101642 -1.664175 -0.264538
5 1 0 1.988296 -0.194174 -0.693175
6 1 0 1.721101 -0.591181 0.987098
7 6 0 -1.292375 -0.607231 0.001080
8 1 0 -1.357274 -1.211889 -0.898655
9 1 0 -1.312047 -1.282075 0.851433
10 1 0 -2.138567 0.062908 0.047994
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.1904D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001458226 -0.000339185 -0.000300280
2 8 0.001275478 0.000310800 -0.000418785
3 6 0.000215271 -0.000540484 -0.000791083
4 1 -0.000050992 0.000218641 0.000096351
5 1 0.000228113 0.000590220 0.000532955
6 1 -0.000416174 0.000474983 0.000414831
7 6 -0.000279638 -0.000199802 0.000523511
8 1 0.000365611 -0.000151194 0.000031761
9 1 0.000180964 -0.000081190 -0.000110260
10 1 -0.000060408 -0.000282790 0.000021001
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 1 3 2 4
DE= -2.26D-04 DEPred=-2.18D-04 R= 1.04D+00
SS= 1.41D+00 RLast= 2.43D-01 DXNew= 3.6574D-01 7.2788D-01
Trust test= 1.04D+00 RLast= 2.43D-01 DXMaxT set to 3.66D-01
Eigenvalues --- 0.00075 0.00238 0.03373 0.06687 0.07144
Eigenvalues --- 0.07219 0.07582 0.15895 0.16000 0.16000
Eigenvalues --- 0.16091 0.16903 0.19648 0.24950 0.26986
Eigenvalues --- 0.28518 0.30041 0.37030 0.37230 0.37230
Eigenvalues --- 0.37241 0.38405 0.38833 0.953491000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
R1 2.28716 0.00132 0.00029 0.00047 0.00076 2.28792
R2 2.87251 -0.00061 -0.00244 -0.00571 -0.00815 2.86436
R3 2.85953 -0.00063 -0.00246 -0.00631 -0.00877 2.85076
R4 2.04166 0.00008 -0.00132 0.00029 -0.00102 2.04064
R5 2.04765 -0.00068 0.00073 -0.00060 0.00013 2.04778
R6 2.05207 0.00005 0.00187 0.00251 0.00438 2.05645
R7 2.05220 -0.00029 0.00075 0.00083 0.00158 2.05378
R8 2.05181 -0.00018 0.00055 0.00100 0.00155 2.05337
R9 2.04172 -0.00026 -0.00051 -0.00030 -0.00082 2.04090
A1 2.12268 0.00069 -0.00387 0.00044 -0.00347 2.11921
A2 2.14033 0.00000 0.00203 0.00155 0.00354 2.14387
A3 2.02014 -0.00069 0.00205 -0.00204 -0.00003 2.02011
A4 1.95896 -0.00022 0.00449 0.00256 0.00698 1.96594
A5 1.91385 -0.00037 0.00588 0.00251 0.00832 1.92217
A6 1.90338 -0.00022 0.00208 -0.00181 0.00027 1.90365
A7 1.91468 0.00044 -0.00092 0.00368 0.00264 1.91732
A8 1.89847 -0.00007 -0.00467 -0.00604 -0.01071 1.88776
A9 1.87238 0.00048 -0.00738 -0.00119 -0.00857 1.86380
A10 1.91821 -0.00026 0.00436 0.00151 0.00582 1.92403
A11 1.92260 -0.00008 0.00396 0.00203 0.00594 1.92854
A12 1.91856 -0.00013 0.00712 0.00337 0.01040 1.92896
A13 1.87729 0.00025 -0.00865 -0.00426 -0.01291 1.86438
A14 1.91189 0.00014 -0.00362 -0.00155 -0.00525 1.90664
A15 1.91485 0.00009 -0.00339 -0.00128 -0.00476 1.91009
D1 -2.88146 0.00002 0.06268 0.13991 0.20252 -2.67894
D2 -0.74871 0.00016 0.06860 0.14814 0.21675 -0.53196
D3 1.29678 0.00040 0.06426 0.14709 0.21132 1.50810
D4 0.26952 0.00018 0.05032 0.14564 0.19594 0.46546
D5 2.40227 0.00032 0.05624 0.15387 0.21018 2.61244
D6 -1.83542 0.00056 0.05190 0.15282 0.20474 -1.63068
D7 2.06748 -0.00002 -0.00625 -0.01446 -0.02071 2.04677
D8 -2.15024 0.00007 -0.01179 -0.01753 -0.02937 -2.17961
D9 -0.03814 0.00005 -0.00896 -0.01564 -0.02462 -0.06276
D10 -1.08360 -0.00018 0.00614 -0.02026 -0.01407 -1.09767
D11 0.98186 -0.00009 0.00060 -0.02333 -0.02273 0.95913
D12 3.09397 -0.00010 0.00343 -0.02144 -0.01798 3.07598
RMS Force 0.000397 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.453488 2.229894 -0.062401
2 8 0 0.728795 2.224801 -0.323192
3 6 0 -1.259772 0.946951 -0.024067
4 1 0 -2.306743 1.107536 -0.234218
5 1 0 -0.850053 0.227891 -0.723610
6 1 0 -1.176684 0.504237 0.966558
7 6 0 -1.217489 3.493415 0.246732
8 1 0 -1.991894 3.656288 -0.498202
9 1 0 -1.718016 3.409959 1.207563
10 1 0 -0.552384 4.344200 0.260605
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210714 0.000000
3 C 1.515753 2.382599 0.000000
4 H 2.173422 3.235844 1.079861 0.000000
5 H 2.145338 2.576964 1.083641 1.770657 0.000000
6 H 2.135337 2.873090 1.088227 1.755810 1.743480
7 C 1.508558 2.392115 2.561171 2.666496 3.426400
8 H 2.142713 3.079274 2.846281 2.581657 3.620568
9 H 2.145785 3.120047 2.791649 2.779655 3.822086
10 H 2.141122 2.544423 3.481772 3.714648 4.242791
6 7 8 9 10
6 H 0.000000
7 C 3.074898 0.000000
8 H 3.570087 1.086811 0.000000
9 H 2.965526 1.086594 1.745085 0.000000
10 H 3.953914 1.079996 1.766692 1.768681 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.004583 0.187412 -0.002609
2 8 0 0.027102 1.397710 -0.000407
3 6 0 1.267766 -0.636375 -0.005594
4 1 0 1.131471 -1.610124 -0.452064
5 1 0 2.056808 -0.102097 -0.521576
6 1 0 1.602439 -0.777432 1.020240
7 6 0 -1.293094 -0.597107 0.001237
8 1 0 -1.375003 -1.189961 -0.905942
9 1 0 -1.311906 -1.293757 0.834911
10 1 0 -2.141162 0.068111 0.069484
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.1436D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000238627 -0.002182638 -0.003333523
2 8 0.001327399 0.001448277 0.000237958
3 6 0.000384470 -0.005055547 0.001624129
4 1 -0.000811706 0.001366321 -0.000335281
5 1 0.000299849 0.002243095 -0.000004475
6 1 -0.000807554 0.001731075 0.000216701
7 6 -0.003974746 0.002604413 0.002511363
8 1 0.001363796 -0.000874154 -0.000600359
9 1 0.001037040 -0.000641717 -0.000088229
10 1 0.000942824 -0.000639125 -0.000228285
-------------------------------------------------------------------
Berny optimization.
DE= -3.12D-04 DEPred=-2.35D-04 R= 1.32D+00
SS= 1.41D+00 RLast= 5.11D-01 DXNew= 6.1510D-01 1.5326D+00
Trust test= 1.32D+00 RLast= 5.11D-01 DXMaxT set to 6.15D-01
Eigenvalues --- 0.00014 0.00238 0.03380 0.06666 0.07037
Eigenvalues --- 0.07161 0.08093 0.15945 0.16000 0.16010
Eigenvalues --- 0.16150 0.16923 0.21687 0.25054 0.28355
Eigenvalues --- 0.29027 0.34959 0.37066 0.37230 0.37239
Eigenvalues --- 0.37254 0.38368 0.59589 0.947971000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
R1 2.28792 0.00124 0.00052 0.00142 0.00194 2.28986
R2 2.86436 0.00029 -0.00553 -0.00509 -0.01062 2.85373
R3 2.85076 0.00102 -0.00595 -0.00269 -0.00864 2.84212
R4 2.04064 0.00106 -0.00069 0.00089 0.00019 2.04084
R5 2.04778 -0.00137 0.00009 -0.00212 -0.00203 2.04575
R6 2.05645 -0.00057 0.00297 0.00236 0.00534 2.06179
R7 2.05378 -0.00069 0.00107 0.00003 0.00110 2.05488
R8 2.05337 -0.00051 0.00105 0.00004 0.00110 2.05446
R9 2.04090 0.00007 -0.00056 -0.00052 -0.00108 2.03982
A1 2.11921 0.00251 -0.00236 0.00331 0.00094 2.12015
A2 2.14387 -0.00092 0.00240 0.00043 0.00282 2.14669
A3 2.02011 -0.00159 -0.00002 -0.00374 -0.00376 2.01634
A4 1.96594 -0.00150 0.00474 -0.00324 0.00143 1.96737
A5 1.92217 -0.00171 0.00565 0.00266 0.00824 1.93041
A6 1.90365 -0.00054 0.00019 -0.00089 -0.00071 1.90294
A7 1.91732 0.00135 0.00179 0.00460 0.00628 1.92360
A8 1.88776 0.00055 -0.00727 -0.00845 -0.01574 1.87202
A9 1.86380 0.00206 -0.00582 0.00554 -0.00028 1.86352
A10 1.92403 -0.00148 0.00395 0.00058 0.00449 1.92852
A11 1.92854 -0.00067 0.00403 0.00268 0.00666 1.93520
A12 1.92896 -0.00133 0.00706 0.00264 0.00962 1.93858
A13 1.86438 0.00165 -0.00876 -0.00231 -0.01108 1.85330
A14 1.90664 0.00106 -0.00357 -0.00259 -0.00621 1.90043
A15 1.91009 0.00091 -0.00323 -0.00124 -0.00455 1.90554
D1 -2.67894 -0.00001 0.13743 0.17438 0.31177 -2.36717
D2 -0.53196 -0.00058 0.14709 0.18000 0.32712 -0.20484
D3 1.50810 0.00062 0.14341 0.18770 0.33110 1.83921
D4 0.46546 0.00061 0.13297 0.17641 0.30935 0.77481
D5 2.61244 0.00004 0.14263 0.18203 0.32470 2.93715
D6 -1.63068 0.00124 0.13894 0.18974 0.32868 -1.30200
D7 2.04677 -0.00017 -0.01405 -0.01885 -0.03288 2.01389
D8 -2.17961 0.00054 -0.01993 -0.01969 -0.03966 -2.21927
D9 -0.06276 0.00035 -0.01671 -0.01771 -0.03442 -0.09718
D10 -1.09767 -0.00079 -0.00955 -0.02091 -0.03043 -1.12810
D11 0.95913 -0.00008 -0.01543 -0.02175 -0.03721 0.92192
D12 3.07598 -0.00027 -0.01220 -0.01977 -0.03196 3.04402
RMS Force 0.001069 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.464270 2.234842 -0.122373
2 8 0 0.689506 2.243105 -0.492568
3 6 0 -1.257181 0.952181 -0.041312
4 1 0 -2.253945 1.051723 -0.444889
5 1 0 -0.731107 0.147040 -0.538244
6 1 0 -1.359276 0.662607 1.005644
7 6 0 -1.202713 3.480155 0.284892
8 1 0 -2.025768 3.675391 -0.398401
9 1 0 -1.647900 3.362052 1.269681
10 1 0 -0.545074 4.336076 0.293340
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.211739 0.000000
3 C 1.510131 2.379013 0.000000
4 H 2.169498 3.175778 1.079964 0.000000
5 H 2.145476 2.532531 1.082565 1.773755 0.000000
6 H 2.131989 2.990003 1.091052 1.748111 1.744706
7 C 1.503983 2.390654 2.549515 2.744986 3.465490
8 H 2.142347 3.071323 2.852037 2.633982 3.760980
9 H 2.146950 3.133852 2.771072 2.940180 3.800711
10 H 2.143486 2.553892 3.474167 3.775208 4.274829
6 7 8 9 10
6 H 0.000000
7 C 2.912485 0.000000
8 H 3.390048 1.087395 0.000000
9 H 2.727640 1.087175 1.738811 0.000000
10 H 3.829448 1.079427 1.762800 1.765840 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.003195 0.188951 -0.002397
2 8 0 0.033003 1.400149 -0.001137
3 6 0 1.260601 -0.637659 -0.008016
4 1 0 1.217360 -1.461120 -0.705415
5 1 0 2.121734 -0.015653 -0.216599
6 1 0 1.412276 -1.062452 0.985432
7 6 0 -1.288486 -0.592056 0.001981
8 1 0 -1.390883 -1.161896 -0.918466
9 1 0 -1.297696 -1.318504 0.810768
10 1 0 -2.140333 0.063015 0.103974
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.2259D-08 -V/T = 2.0018
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003293161 -0.003921479 -0.005706661
2 8 0.000315240 0.002431575 0.000917634
3 6 0.000038374 -0.008499186 0.008297504
4 1 -0.001282626 0.002202381 -0.002064891
5 1 0.000140503 0.003205863 -0.002024648
6 1 -0.000807601 0.002350108 -0.001364921
7 6 -0.007432944 0.005492033 0.004464084
8 1 0.001862544 -0.001345659 -0.001412825
9 1 0.001960419 -0.001141265 -0.000342510
10 1 0.001912929 -0.000774371 -0.000762765
-------------------------------------------------------------------
Berny optimization.
DE= -3.31D-04 DEPred=-4.71D-04 R= 7.02D-01
SS= 1.41D+00 RLast= 7.94D-01 DXNew= 1.0345D+00 2.3833D+00
Trust test= 7.02D-01 RLast= 7.94D-01 DXMaxT set to 1.03D+00
Eigenvalues --- 0.00074 0.00241 0.03432 0.06680 0.06933
Eigenvalues --- 0.07118 0.08062 0.15897 0.16004 0.16013
Eigenvalues --- 0.16241 0.16921 0.21155 0.24918 0.27060
Eigenvalues --- 0.28573 0.34082 0.36993 0.37230 0.37243
Eigenvalues --- 0.37276 0.38112 0.43738 0.944351000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Quartic linear search produced a step of -0.03366.
R1 2.28986 0.00004 -0.00007 0.00184 0.00178 2.29163
R2 2.85373 0.00179 0.00036 -0.00031 0.00005 2.85378
R3 2.84212 0.00321 0.00029 0.00315 0.00345 2.84556
R4 2.04084 0.00216 -0.00001 0.00264 0.00263 2.04347
R5 2.04575 -0.00139 0.00007 -0.00346 -0.00339 2.04236
R6 2.06179 -0.00186 -0.00018 -0.00187 -0.00205 2.05974
R7 2.05488 -0.00076 -0.00004 -0.00142 -0.00145 2.05342
R8 2.05446 -0.00099 -0.00004 -0.00209 -0.00213 2.05234
R9 2.03982 0.00055 0.00004 -0.00041 -0.00037 2.03945
A1 2.12015 0.00387 -0.00003 0.00881 0.00878 2.12893
A2 2.14669 -0.00194 -0.00010 -0.00295 -0.00305 2.14364
A3 2.01634 -0.00192 0.00013 -0.00586 -0.00573 2.01061
A4 1.96737 -0.00316 -0.00005 -0.01555 -0.01568 1.95170
A5 1.93041 -0.00278 -0.00028 -0.00620 -0.00657 1.92384
A6 1.90294 0.00012 0.00002 0.00561 0.00563 1.90857
A7 1.92360 0.00157 -0.00021 -0.00061 -0.00097 1.92263
A8 1.87202 0.00140 0.00053 -0.00037 0.00016 1.87218
A9 1.86352 0.00333 0.00001 0.01940 0.01939 1.88291
A10 1.92852 -0.00231 -0.00015 -0.00469 -0.00486 1.92366
A11 1.93520 -0.00127 -0.00022 -0.00108 -0.00131 1.93390
A12 1.93858 -0.00246 -0.00032 -0.00602 -0.00636 1.93222
A13 1.85330 0.00284 0.00037 0.00896 0.00934 1.86263
A14 1.90043 0.00180 0.00021 0.00085 0.00103 1.90145
A15 1.90554 0.00172 0.00015 0.00274 0.00289 1.90843
D1 -2.36717 0.00059 -0.01049 0.08091 0.07036 -2.29682
D2 -0.20484 -0.00178 -0.01101 0.06400 0.05305 -0.15179
D3 1.83921 0.00073 -0.01115 0.08735 0.07622 1.91542
D4 0.77481 0.00108 -0.01041 0.07869 0.06822 0.84303
D5 2.93715 -0.00129 -0.01093 0.06179 0.05091 2.98805
D6 -1.30200 0.00123 -0.01106 0.08513 0.07407 -1.22792
D7 2.01389 -0.00047 0.00111 0.00081 0.00194 2.01583
D8 -2.21927 0.00082 0.00134 0.00830 0.00963 -2.20964
D9 -0.09718 0.00045 0.00116 0.00692 0.00807 -0.08910
D10 -1.12810 -0.00098 0.00102 0.00307 0.00410 -1.12400
D11 0.92192 0.00031 0.00125 0.01055 0.01180 0.93372
D12 3.04402 -0.00006 0.00108 0.00918 0.01024 3.05426
RMS Force 0.001817 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.463963 2.233395 -0.130467
2 8 0 0.684069 2.252644 -0.520651
3 6 0 -1.256374 0.951059 -0.039536
4 1 0 -2.233732 1.049530 -0.491653
5 1 0 -0.711289 0.141265 -0.503412
6 1 0 -1.409167 0.694436 1.008714
7 6 0 -1.202567 3.474968 0.294286
8 1 0 -2.037834 3.662475 -0.374985
9 1 0 -1.620567 3.353723 1.289314
10 1 0 -0.546304 4.331677 0.284158
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.212679 0.000000
3 C 1.510156 2.385564 0.000000
4 H 2.159647 3.156246 1.081358 0.000000
5 H 2.139454 2.530858 1.080770 1.772827 0.000000
6 H 2.135308 3.024667 1.089967 1.748456 1.754866
7 C 1.505806 2.391148 2.546458 2.750227 3.462838
8 H 2.139890 3.068811 2.841652 2.622875 3.764988
9 H 2.146775 3.130446 2.769706 2.976091 3.789530
10 H 2.140439 2.546353 3.469518 3.771178 4.266970
6 7 8 9 10
6 H 0.000000
7 C 2.878271 0.000000
8 H 3.334531 1.086625 0.000000
9 H 2.682393 1.086050 1.743367 0.000000
10 H 3.807759 1.079228 1.762658 1.766570 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.001884 0.190873 -0.000752
2 8 0 0.017740 1.403393 -0.000666
3 6 0 1.265981 -0.629532 -0.005777
4 1 0 1.238518 -1.407358 -0.756488
5 1 0 2.123701 0.009110 -0.162360
6 1 0 1.384239 -1.117578 0.961619
7 6 0 -1.280345 -0.604730 0.001712
8 1 0 -1.369079 -1.175726 -0.918529
9 1 0 -1.286378 -1.322580 0.816672
10 1 0 -2.135432 0.047321 0.093311
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.3260D-08 -V/T = 2.0018
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.004322739 -0.002201387 -0.004437135
2 8 -0.001756150 0.001226800 0.001272840
3 6 -0.000435052 -0.005559876 0.006329516
4 1 -0.000857432 0.001277563 -0.001751276
5 1 0.000191231 0.001272053 -0.001391769
6 1 -0.000068028 0.001435159 -0.001537484
7 6 -0.005232216 0.004523285 0.003081477
8 1 0.001020808 -0.000869553 -0.000959979
9 1 0.001241479 -0.000834546 -0.000113482
10 1 0.001572621 -0.000269498 -0.000492709
-------------------------------------------------------------------
Berny optimization.
DE= -3.06D-04 DEPred=-1.96D-04 R= 1.56D+00
SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.7398D+00 4.9976D-01
Trust test= 1.56D+00 RLast= 1.67D-01 DXMaxT set to 1.03D+00
Eigenvalues --- 0.00069 0.00239 0.03456 0.06185 0.06907
Eigenvalues --- 0.07033 0.07163 0.14822 0.15991 0.16013
Eigenvalues --- 0.16122 0.16899 0.17742 0.24825 0.25579
Eigenvalues --- 0.28453 0.30473 0.36395 0.37230 0.37246
Eigenvalues --- 0.37261 0.37724 0.38487 0.969571000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
R1 2.29163 -0.00205 0.00251 -0.00489 -0.00237 2.28926
R2 2.85378 0.00205 0.00007 0.00870 0.00877 2.86255
R3 2.84556 0.00322 0.00487 0.01201 0.01688 2.86245
R4 2.04347 0.00162 0.00372 0.00275 0.00648 2.04995
R5 2.04236 -0.00026 -0.00480 0.00280 -0.00200 2.04036
R6 2.05974 -0.00181 -0.00290 -0.00556 -0.00846 2.05128
R7 2.05342 -0.00034 -0.00206 0.00020 -0.00186 2.05157
R8 2.05234 -0.00049 -0.00301 -0.00013 -0.00314 2.04920
R9 2.03945 0.00075 -0.00053 0.00253 0.00200 2.04144
A1 2.12893 0.00171 0.01241 -0.00349 0.00891 2.13784
A2 2.14364 -0.00135 -0.00431 -0.00261 -0.00693 2.13672
A3 2.01061 -0.00036 -0.00810 0.00612 -0.00199 2.00863
A4 1.95170 -0.00204 -0.02216 -0.00572 -0.02822 1.92348
A5 1.92384 -0.00131 -0.00929 0.00233 -0.00735 1.91649
A6 1.90857 -0.00001 0.00796 0.00082 0.00873 1.91730
A7 1.92263 0.00068 -0.00137 -0.00557 -0.00759 1.91504
A8 1.87218 0.00111 0.00022 0.00781 0.00804 1.88022
A9 1.88291 0.00178 0.02742 0.00073 0.02804 1.91095
A10 1.92366 -0.00140 -0.00687 -0.00062 -0.00756 1.91610
A11 1.93390 -0.00097 -0.00185 -0.00477 -0.00667 1.92723
A12 1.93222 -0.00175 -0.00899 -0.00651 -0.01563 1.91659
A13 1.86263 0.00185 0.01320 0.00584 0.01904 1.88168
A14 1.90145 0.00126 0.00145 0.00435 0.00566 1.90711
A15 1.90843 0.00120 0.00408 0.00233 0.00631 1.91475
D1 -2.29682 0.00043 0.09947 0.02050 0.11970 -2.17711
D2 -0.15179 -0.00106 0.07500 0.01103 0.08625 -0.06554
D3 1.91542 0.00032 0.10775 0.01381 0.12161 2.03703
D4 0.84303 0.00080 0.09644 0.02632 0.12249 0.96552
D5 2.98805 -0.00069 0.07197 0.01684 0.08904 3.07709
D6 -1.22792 0.00069 0.10472 0.01963 0.12440 -1.10353
D7 2.01583 -0.00023 0.00274 0.01195 0.01475 2.03058
D8 -2.20964 0.00058 0.01362 0.01584 0.02942 -2.18022
D9 -0.08910 0.00025 0.01142 0.01115 0.02255 -0.06655
D10 -1.12400 -0.00060 0.00580 0.00608 0.01195 -1.11205
D11 0.93372 0.00020 0.01668 0.00997 0.02661 0.96033
D12 3.05426 -0.00012 0.01448 0.00528 0.01974 3.07400
RMS Force 0.001264 0.000300 NO
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.467772 2.232197 -0.143489
2 8 0 0.668888 2.266647 -0.561057
3 6 0 -1.256611 0.943434 -0.036567
4 1 0 -2.193523 1.031721 -0.576157
5 1 0 -0.678684 0.126094 -0.441210
6 1 0 -1.492010 0.740504 1.003478
7 6 0 -1.203937 3.475391 0.311449
8 1 0 -2.062566 3.649318 -0.329742
9 1 0 -1.567139 3.350254 1.325514
10 1 0 -0.544374 4.329613 0.263550
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.211423 0.000000
3 C 1.514796 2.394478 0.000000
4 H 2.146290 3.117478 1.084785 0.000000
5 H 2.137473 2.532248 1.079713 1.770059 0.000000
6 H 2.142368 3.073493 1.085489 1.752762 1.768084
7 C 1.514741 2.393701 2.556305 2.781843 3.472776
8 H 2.141563 3.070200 2.838542 2.632430 3.786907
9 H 2.148634 3.119803 2.782889 3.063381 3.782311
10 H 2.137921 2.531365 3.473263 3.781653 4.264305
6 7 8 9 10
6 H 0.000000
7 C 2.835753 0.000000
8 H 3.250263 1.085643 0.000000
9 H 2.630617 1.084390 1.753499 0.000000
10 H 3.785130 1.080284 1.766268 1.770017 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.000164 0.192889 0.000190
2 8 0 0.001411 1.404311 -0.000218
3 6 0 -1.278939 -0.619110 0.000769
4 1 0 -1.284094 -1.309409 0.837559
5 1 0 -2.131143 0.040515 0.067285
6 1 0 -1.344345 -1.204471 -0.911021
7 6 0 1.277364 -0.620966 -0.001264
8 1 0 1.344958 -1.200424 0.914312
9 1 0 1.282824 -1.315140 -0.834328
10 1 0 2.130944 0.037563 -0.070228
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.1601D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001375852 0.000086422 0.000048916
2 8 -0.000731650 -0.000125209 0.000134260
3 6 -0.000582631 0.000718784 -0.000075331
4 1 -0.000033457 -0.000254495 -0.000027967
5 1 0.000230612 -0.000254262 0.000010670
6 1 0.000068686 -0.000125124 -0.000046583
7 6 -0.000281336 0.000160112 -0.000374072
8 1 -0.000100906 -0.000015485 0.000198226
9 1 -0.000077994 -0.000042261 0.000153303
10 1 0.000132823 -0.000148482 -0.000021421
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 6 7 8
DE= -2.48D-04 DEPred=-2.49D-04 R= 9.98D-01
Eigenvalues --- 0.00066 0.00236 0.03461 0.06391 0.07069
Eigenvalues --- 0.07195 0.07315 0.15016 0.15990 0.16108
Eigenvalues --- 0.16166 0.16833 0.17675 0.25088 0.25301
Eigenvalues --- 0.28453 0.30471 0.36460 0.37239 0.37249
Eigenvalues --- 0.37270 0.37800 0.38464 0.968781000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
R1 2.28926 -0.00074 -0.00007 -0.00057 -0.00064 2.28862
R2 2.86255 0.00008 0.00025 -0.00045 -0.00020 2.86235
R3 2.86245 0.00011 0.00048 0.00013 0.00060 2.86305
R4 2.04995 0.00002 0.00018 0.00034 0.00052 2.05047
R5 2.04036 0.00031 -0.00006 0.00049 0.00044 2.04080
R6 2.05128 -0.00004 -0.00024 0.00018 -0.00006 2.05122
R7 2.05157 -0.00004 -0.00005 -0.00007 -0.00012 2.05144
R8 2.04920 0.00017 -0.00009 0.00041 0.00033 2.04953
R9 2.04144 -0.00004 0.00006 -0.00017 -0.00012 2.04133
A1 2.13784 -0.00003 0.00025 0.00058 0.00083 2.13868
A2 2.13672 0.00024 -0.00020 0.00088 0.00068 2.13740
A3 2.00863 -0.00021 -0.00006 -0.00146 -0.00152 2.00711
A4 1.92348 0.00040 -0.00079 0.00159 0.00079 1.92427
A5 1.91649 -0.00014 -0.00021 -0.00141 -0.00163 1.91486
A6 1.91730 0.00006 0.00025 0.00158 0.00183 1.91913
A7 1.91504 -0.00010 -0.00021 -0.00052 -0.00075 1.91429
A8 1.88022 -0.00008 0.00023 -0.00087 -0.00065 1.87957
A9 1.91095 -0.00014 0.00079 -0.00035 0.00044 1.91140
A10 1.91610 0.00024 -0.00021 0.00159 0.00138 1.91747
A11 1.92723 -0.00004 -0.00019 0.00028 0.00009 1.92732
A12 1.91659 -0.00028 -0.00044 -0.00138 -0.00183 1.91476
A13 1.88168 -0.00012 0.00054 -0.00119 -0.00065 1.88102
A14 1.90711 0.00012 0.00016 0.00079 0.00094 1.90805
A15 1.91475 0.00009 0.00018 -0.00006 0.00011 1.91486
D1 -2.17711 0.00012 0.00337 0.04794 0.05130 -2.12581
D2 -0.06554 0.00016 0.00243 0.04739 0.04982 -0.01572
D3 2.03703 -0.00006 0.00342 0.04707 0.05049 2.08752
D4 0.96552 0.00005 0.00345 0.04597 0.04941 1.01493
D5 3.07709 0.00009 0.00251 0.04542 0.04793 3.12502
D6 -1.10353 -0.00013 0.00350 0.04510 0.04860 -1.05493
D7 2.03058 0.00005 0.00042 0.01355 0.01396 2.04454
D8 -2.18022 0.00002 0.00083 0.01325 0.01408 -2.16615
D9 -0.06655 -0.00007 0.00063 0.01245 0.01308 -0.05347
D10 -1.11205 0.00012 0.00034 0.01552 0.01585 -1.09620
D11 0.96033 0.00009 0.00075 0.01522 0.01597 0.97630
D12 3.07400 0.00000 0.00056 0.01442 0.01497 3.08898
RMS Force 0.000189 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.468749 2.232885 -0.148537
2 8 0 0.663408 2.268952 -0.577075
3 6 0 -1.258116 0.944700 -0.040066
4 1 0 -2.176983 1.017914 -0.612502
5 1 0 -0.664397 0.121485 -0.408976
6 1 0 -1.528138 0.761689 0.995217
7 6 0 -1.201579 3.474089 0.318128
8 1 0 -2.074784 3.642819 -0.304385
9 1 0 -1.542526 3.350534 1.340265
10 1 0 -0.545863 4.330107 0.253700
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.211085 0.000000
3 C 1.514690 2.394635 0.000000
4 H 2.146970 3.103896 1.085062 0.000000
5 H 2.136379 2.530403 1.079945 1.770007 0.000000
6 H 2.143570 3.089793 1.085456 1.752544 1.768521
7 C 1.515059 2.394143 2.555252 2.801836 3.472348
8 H 2.142790 3.075640 2.831370 2.644902 3.794723
9 H 2.149109 3.116434 2.788233 3.107564 3.775939
10 H 2.136839 2.529996 3.471971 3.792292 4.262123
6 7 8 9 10
6 H 0.000000
7 C 2.814641 0.000000
8 H 3.207599 1.085577 0.000000
9 H 2.611778 1.084562 1.753169 0.000000
10 H 3.774694 1.080223 1.766755 1.770176 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.000281 0.193553 -0.000483
2 8 0 0.001089 1.404636 0.000050
3 6 0 -1.278151 -0.619672 0.000544
4 1 0 -1.306084 -1.274269 0.865461
5 1 0 -2.131224 0.042334 0.017743
6 1 0 -1.321069 -1.243440 -0.886748
7 6 0 1.277100 -0.621127 -0.001055
8 1 0 1.337769 -1.212593 0.907221
9 1 0 1.289618 -1.304858 -0.842857
10 1 0 2.130272 0.039207 -0.055255
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.4020D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000166102 0.000227473 0.000231611
2 8 -0.000288660 -0.000125618 0.000084760
3 6 -0.000100196 0.000074388 0.000335511
4 1 0.000135285 -0.000001855 -0.000120824
5 1 -0.000045104 -0.000228008 -0.000138054
6 1 0.000102622 -0.000100314 -0.000165657
7 6 -0.000036045 0.000232854 -0.000466654
8 1 -0.000047165 -0.000045777 0.000117265
9 1 0.000093503 -0.000074749 0.000067657
10 1 0.000019658 0.000041604 0.000054385
-------------------------------------------------------------------
Berny optimization.
Swaping is turned off.
Update second derivatives using D2CorX and points 6 7 8 9
DE= -8.19D-06 DEPred=-9.17D-06 R= 8.92D-01
Eigenvalues --- 0.00077 0.00219 0.03404 0.06293 0.06938
Eigenvalues --- 0.07186 0.07347 0.14817 0.15825 0.16114
Eigenvalues --- 0.16502 0.16984 0.18316 0.25030 0.26487
Eigenvalues --- 0.28587 0.31013 0.36484 0.37032 0.37248
Eigenvalues --- 0.37277 0.37827 0.38532 0.947531000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8
RFO step: Lambda=-1.53342233D-06.
DIIS coeffs: 0.91550 0.08450
(DIIS) (GDIIS) (Total)
R1 2.28862 -0.00030 0.00005 -0.00073 -0.00067 2.28794
R2 2.86235 0.00016 0.00002 0.00112 0.00114 2.86349
R3 2.86305 0.00004 -0.00005 0.00102 0.00097 2.86402
R4 2.05047 -0.00005 -0.00004 0.00018 0.00014 2.05061
R5 2.04080 0.00020 -0.00004 0.00074 0.00070 2.04150
R6 2.05122 -0.00017 0.00001 -0.00080 -0.00080 2.05042
R7 2.05144 -0.00004 0.00001 -0.00034 -0.00033 2.05111
R8 2.04953 0.00004 -0.00003 0.00022 0.00019 2.04972
R9 2.04133 0.00004 0.00001 0.00008 0.00009 2.04141
A1 2.13868 -0.00027 -0.00007 -0.00031 -0.00038 2.13829
A2 2.13740 0.00000 -0.00006 0.00017 0.00011 2.13751
A3 2.00711 0.00027 0.00013 0.00015 0.00027 2.00739
A4 1.92427 -0.00016 -0.00007 -0.00063 -0.00070 1.92357
A5 1.91486 0.00018 0.00014 -0.00114 -0.00101 1.91385
A6 1.91913 0.00015 -0.00015 0.00196 0.00180 1.92093
A7 1.91429 -0.00014 0.00006 -0.00185 -0.00179 1.91250
A8 1.87957 0.00008 0.00005 0.00156 0.00161 1.88118
A9 1.91140 -0.00011 -0.00004 0.00015 0.00012 1.91151
A10 1.91747 0.00010 -0.00012 0.00092 0.00080 1.91827
A11 1.92732 -0.00021 -0.00001 -0.00204 -0.00205 1.92526
A12 1.91476 0.00007 0.00015 -0.00156 -0.00141 1.91335
A13 1.88102 0.00002 0.00005 0.00065 0.00071 1.88173
A14 1.90805 0.00003 -0.00008 0.00207 0.00199 1.91004
A15 1.91486 0.00000 -0.00001 0.00006 0.00004 1.91490
D1 -2.12581 0.00010 -0.00433 0.00843 0.00409 -2.12172
D2 -0.01572 -0.00006 -0.00421 0.00499 0.00078 -0.01494
D3 2.08752 0.00000 -0.00427 0.00569 0.00142 2.08894
D4 1.01493 0.00003 -0.00418 0.00786 0.00369 1.01861
D5 3.12502 -0.00013 -0.00405 0.00442 0.00037 3.12539
D6 -1.05493 -0.00007 -0.00411 0.00512 0.00102 -1.05391
D7 2.04454 0.00008 -0.00118 0.02695 0.02577 2.07031
D8 -2.16615 0.00003 -0.00119 0.02706 0.02587 -2.14028
D9 -0.05347 -0.00007 -0.00111 0.02480 0.02370 -0.02977
D10 -1.09620 0.00015 -0.00134 0.02751 0.02617 -1.07002
D11 0.97630 0.00010 -0.00135 0.02763 0.02628 1.00257
D12 3.08898 0.00000 -0.00127 0.02537 0.02410 3.11308
Maximum Force 0.000304 0.000450 YES
RMS Force 0.000130 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.467595 2.232691 -0.144554
2 8 0 0.666767 2.267292 -0.566322
3 6 0 -1.259671 0.944943 -0.042403
4 1 0 -2.172934 1.019404 -0.623713
5 1 0 -0.663614 0.121681 -0.408519
6 1 0 -1.538057 0.760097 0.989892
7 6 0 -1.201559 3.475019 0.318999
8 1 0 -2.085268 3.631603 -0.291440
9 1 0 -1.525130 3.359263 1.347783
10 1 0 -0.550668 4.333180 0.236046
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210728 0.000000
3 C 1.515294 2.394632 0.000000
4 H 2.147053 3.102324 1.085134 0.000000
5 H 2.136460 2.529517 1.080317 1.769254 0.000000
6 H 2.145085 3.091065 1.085034 1.753291 1.768552
7 C 1.515573 2.394376 2.556418 2.803982 3.473260
8 H 2.143688 3.083926 2.821661 2.634706 3.788714
9 H 2.148166 3.108153 2.798576 3.127521 3.782690
10 H 2.136308 2.528604 3.472804 3.788409 4.262035
6 7 8 9 10
6 H 0.000000
7 C 2.816758 0.000000
8 H 3.191676 1.085401 0.000000
9 H 2.623722 1.084664 1.753561 0.000000
10 H 3.782875 1.080269 1.767893 1.770325 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.000042 0.193571 -0.000615
2 8 0 0.001110 1.404298 0.000053
3 6 0 -1.278587 -0.619717 0.000280
4 1 0 -1.307909 -1.271194 0.867594
5 1 0 -2.131158 0.043559 0.016743
6 1 0 -1.322638 -1.244906 -0.885438
7 6 0 1.277830 -0.621294 -0.000679
8 1 0 1.326374 -1.232677 0.894837
9 1 0 1.300620 -1.285700 -0.857733
10 1 0 2.130616 0.041170 -0.030342
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.6772D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000660121 0.000122418 0.000396159
2 8 0.000254207 -0.000073974 -0.000087767
3 6 0.000282056 0.000015060 -0.000270503
4 1 0.000093218 0.000045214 0.000057715
5 1 -0.000110961 -0.000068613 0.000052090
6 1 -0.000020208 -0.000021145 0.000061724
7 6 0.000268128 -0.000170680 -0.000613678
8 1 -0.000034000 0.000050310 0.000158277
9 1 0.000041326 0.000008966 0.000085095
10 1 -0.000113644 0.000092444 0.000160888
-------------------------------------------------------------------
Berny optimization.
Update second derivatives using D2CorX and points 6 7 8 9 10
DE= -6.17D-06 DEPred=-4.99D-06 R= 1.24D+00
Eigenvalues --- 0.00051 0.00181 0.03573 0.06314 0.06830
Eigenvalues --- 0.07329 0.07721 0.15284 0.15731 0.16412
Eigenvalues --- 0.16522 0.17001 0.19731 0.24882 0.27751
Eigenvalues --- 0.28630 0.30698 0.36503 0.36929 0.37249
Eigenvalues --- 0.37362 0.38084 0.38764 1.004401000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8
DIIS coeffs: 1.33683 -0.21122 -0.12561
R1 2.28794 0.00027 -0.00031 0.00019 -0.00011 2.28783
R2 2.86349 -0.00011 0.00036 -0.00048 -0.00012 2.86337
R3 2.86402 -0.00016 0.00040 -0.00063 -0.00022 2.86380
R4 2.05061 -0.00011 0.00011 -0.00019 -0.00008 2.05052
R5 2.04150 -0.00003 0.00029 0.00001 0.00030 2.04181
R6 2.05042 0.00007 -0.00028 0.00023 -0.00005 2.05037
R7 2.05111 -0.00005 -0.00013 -0.00020 -0.00033 2.05078
R8 2.04972 0.00007 0.00011 0.00033 0.00044 2.05016
R9 2.04141 -0.00001 0.00001 0.00000 0.00002 2.04143
A1 2.13829 -0.00018 -0.00002 -0.00057 -0.00060 2.13769
A2 2.13751 0.00000 0.00012 0.00005 0.00018 2.13768
A3 2.00739 0.00018 -0.00010 0.00052 0.00042 2.00781
A4 1.92357 -0.00011 -0.00014 -0.00100 -0.00114 1.92243
A5 1.91385 0.00022 -0.00054 0.00134 0.00079 1.91465
A6 1.92093 -0.00001 0.00084 0.00011 0.00094 1.92188
A7 1.91250 -0.00003 -0.00070 -0.00014 -0.00084 1.91166
A8 1.88118 0.00001 0.00046 -0.00030 0.00016 1.88134
A9 1.91151 -0.00008 0.00009 -0.00003 0.00006 1.91158
A10 1.91827 0.00019 0.00044 0.00182 0.00226 1.92054
A11 1.92526 -0.00014 -0.00068 -0.00180 -0.00248 1.92278
A12 1.91335 0.00027 -0.00070 0.00167 0.00096 1.91431
A13 1.88173 -0.00008 0.00016 -0.00075 -0.00060 1.88114
A14 1.91004 -0.00009 0.00079 0.00070 0.00149 1.91153
A15 1.91490 -0.00015 0.00003 -0.00167 -0.00165 1.91325
D1 -2.12172 -0.00003 0.00782 0.00824 0.01606 -2.10566
D2 -0.01494 0.00000 0.00652 0.00828 0.01480 -0.00014
D3 2.08894 0.00004 0.00682 0.00916 0.01598 2.10492
D4 1.01861 -0.00004 0.00745 0.00929 0.01674 1.03536
D5 3.12539 -0.00001 0.00615 0.00934 0.01548 3.14087
D6 -1.05391 0.00003 0.00645 0.01022 0.01666 -1.03725
D7 2.07031 0.00009 0.01043 0.01546 0.02590 2.09621
D8 -2.14028 0.00003 0.01048 0.01456 0.02504 -2.11524
D9 -0.02977 -0.00008 0.00963 0.01240 0.02203 -0.00774
D10 -1.07002 0.00010 0.01081 0.01441 0.02522 -1.04481
D11 1.00257 0.00004 0.01086 0.01350 0.02435 1.02693
D12 3.11308 -0.00007 0.01000 0.01135 0.02135 3.13443
RMS Force 0.000114 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.467360 2.232652 -0.143679
2 8 0 0.668032 2.266288 -0.562569
3 6 0 -1.260745 0.945458 -0.045735
4 1 0 -2.164133 1.016917 -0.642562
5 1 0 -0.659701 0.119441 -0.397694
6 1 0 -1.556183 0.766565 0.982835
7 6 0 -1.200565 3.474941 0.320793
8 1 0 -2.096934 3.621582 -0.273124
9 1 0 -1.503773 3.364976 1.356636
10 1 0 -0.556369 4.336353 0.220868
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210667 0.000000
3 C 1.515230 2.394137 0.000000
4 H 2.146144 3.096528 1.085090 0.000000
5 H 2.137096 2.529627 1.080478 1.768824 0.000000
6 H 2.145688 3.095896 1.085007 1.753338 1.768703
7 C 1.515455 2.394332 2.556609 2.810409 3.473923
8 H 2.145086 3.092837 2.812928 2.631593 3.787631
9 H 2.146451 3.099548 2.807094 3.153767 3.784657
10 H 2.136908 2.529447 3.473528 3.788017 4.263290
6 7 8 9 10
6 H 0.000000
7 C 2.810705 0.000000
8 H 3.165591 1.085228 0.000000
9 H 2.625683 1.084896 1.753227 0.000000
10 H 3.784654 1.080279 1.768691 1.769496 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.000022 0.193459 -0.000273
2 8 0 -0.000139 1.404126 0.000036
3 6 0 -1.278147 -0.620370 0.000057
4 1 0 -1.314140 -1.259329 0.876331
5 1 0 -2.131747 0.042049 0.000732
6 1 0 -1.314699 -1.258073 -0.877006
7 6 0 1.278462 -0.620227 -0.000230
8 1 0 1.317435 -1.251516 0.881628
9 1 0 1.310968 -1.265813 -0.871529
10 1 0 2.131534 0.042505 -0.007764
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
AccDes= 0.00D+00
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
0
I1Cent= 4 NGrid= 0.
Convg = 0.6827D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000568219 0.000035465 0.000254656
2 8 0.000406645 0.000017884 -0.000136924
3 6 0.000238346 -0.000098025 -0.000120520
4 1 -0.000004900 0.000036059 0.000037320
5 1 -0.000104040 0.000106755 0.000044032
6 1 -0.000052445 0.000001470 0.000032479
7 6 0.000128223 -0.000207775 -0.000339465
8 1 0.000013922 0.000046340 0.000076233
9 1 0.000018177 0.000038588 0.000067426
10 1 -0.000075709 0.000023239 0.000084762
-------------------------------------------------------------------
Berny optimization.
DE= -3.13D-06 DEPred=-2.63D-06 R= 1.19D+00
Eigenvalues --- 0.00051 0.00166 0.03604 0.06185 0.06922
Eigenvalues --- 0.07372 0.07574 0.15202 0.15621 0.16451
Eigenvalues --- 0.16674 0.17103 0.18452 0.24840 0.26450
Eigenvalues --- 0.28600 0.31171 0.36574 0.36916 0.37304
Eigenvalues --- 0.37358 0.38471 0.39235 1.034351000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8
DIIS coeffs: 1.44614 -0.56066 0.00817 0.10634
R1 2.28783 0.00043 0.00009 0.00034 0.00044 2.28827
R2 2.86337 -0.00008 -0.00016 -0.00009 -0.00025 2.86312
R3 2.86380 -0.00016 -0.00027 -0.00040 -0.00067 2.86313
R4 2.05052 -0.00001 -0.00011 0.00010 -0.00001 2.05051
R5 2.04181 -0.00015 0.00001 -0.00037 -0.00036 2.04144
R6 2.05037 0.00004 0.00008 0.00004 0.00011 2.05048
R7 2.05078 -0.00005 -0.00009 -0.00012 -0.00022 2.05056
R8 2.05016 0.00006 0.00014 0.00022 0.00035 2.05051
R9 2.04143 -0.00003 0.00001 -0.00011 -0.00010 2.04134
A1 2.13769 0.00000 -0.00031 0.00026 -0.00006 2.13764
A2 2.13768 -0.00002 -0.00001 0.00004 0.00004 2.13772
A3 2.00781 0.00001 0.00032 -0.00030 0.00002 2.00783
A4 1.92243 -0.00005 -0.00051 0.00020 -0.00031 1.92212
A5 1.91465 0.00005 0.00064 -0.00031 0.00033 1.91498
A6 1.92188 0.00002 0.00002 0.00026 0.00028 1.92216
A7 1.91166 0.00001 -0.00009 0.00010 0.00001 1.91167
A8 1.88134 -0.00003 -0.00004 -0.00035 -0.00040 1.88095
A9 1.91158 0.00000 -0.00003 0.00010 0.00007 1.91164
A10 1.92054 0.00010 0.00077 0.00067 0.00144 1.92197
A11 1.92278 -0.00002 -0.00088 0.00008 -0.00080 1.92198
A12 1.91431 0.00012 0.00079 -0.00012 0.00067 1.91498
A13 1.88114 -0.00004 -0.00028 -0.00009 -0.00037 1.88077
A14 1.91153 -0.00006 0.00034 0.00002 0.00035 1.91188
A15 1.91325 -0.00010 -0.00075 -0.00057 -0.00132 1.91194
D1 -2.10566 -0.00003 0.00124 -0.00053 0.00072 -2.10495
D2 -0.00014 -0.00001 0.00121 -0.00047 0.00074 0.00060
D3 2.10492 0.00003 0.00160 -0.00038 0.00122 2.10614
D4 1.03536 -0.00003 0.00179 -0.00072 0.00107 1.03643
D5 3.14087 -0.00002 0.00177 -0.00067 0.00110 -3.14121
D6 -1.03725 0.00003 0.00215 -0.00058 0.00157 -1.03567
D7 2.09621 0.00002 0.00712 0.00275 0.00987 2.10608
D8 -2.11524 0.00002 0.00671 0.00311 0.00982 -2.10542
D9 -0.00774 -0.00004 0.00572 0.00238 0.00810 0.00036
D10 -1.04481 0.00003 0.00657 0.00295 0.00952 -1.03529
D11 1.02693 0.00003 0.00616 0.00330 0.00946 1.03639
D12 3.13443 -0.00003 0.00517 0.00258 0.00775 -3.14101
RMS Force 0.000092 0.000300 YES
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.466958 2.232481 -0.142695
2 8 0 0.669652 2.265687 -0.558980
3 6 0 -1.261003 0.945692 -0.046867
4 1 0 -2.162499 1.017653 -0.646480
5 1 0 -0.659567 0.119317 -0.396719
6 1 0 -1.560151 0.767098 0.980745
7 6 0 -1.200411 3.474630 0.320598
8 1 0 -2.100770 3.617798 -0.267896
9 1 0 -1.497139 3.367495 1.358808
10 1 0 -0.558882 4.337321 0.215255
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210899 0.000000
3 C 1.515096 2.394176 0.000000
4 H 2.145801 3.096179 1.085085 0.000000
5 H 2.137074 2.529833 1.080286 1.768670 0.000000
6 H 2.145818 3.096537 1.085067 1.753129 1.768637
7 C 1.515101 2.394230 2.556214 2.810265 3.473497
8 H 2.145722 3.096477 2.809664 2.628286 3.785899
9 H 2.145704 3.096268 2.810127 3.160006 3.786035
10 H 2.137038 2.529902 3.473447 3.786076 4.263357
6 7 8 9 10
6 H 0.000000
7 C 2.809971 0.000000
8 H 3.158776 1.085112 0.000000
9 H 2.628491 1.085083 1.753052 0.000000
10 H 3.786160 1.080228 1.768775 1.768786 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.000021 0.193373 -0.000078
2 8 0 -0.000068 1.404273 0.000021
3 6 0 -1.278055 -0.620283 0.000009
4 1 0 -1.314403 -1.258436 0.876849
5 1 0 -2.131671 0.041803 -0.000445
6 1 0 -1.314093 -1.259180 -0.876280
7 6 0 1.278159 -0.620196 0.000002
8 1 0 1.313883 -1.259147 0.876320
9 1 0 1.314399 -1.258500 -0.876731
10 1 0 2.131685 0.041910 0.000525
---------------------------------------------------------------------
NBsUse= 48 1.00D-06 NBFU= 48
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Convg = 0.5300D-08 -V/T = 2.0019
NMatT=0.
-------------------------------------------------------------------
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000135863 -0.000007236 0.000015230
2 8 0.000052679 0.000007685 -0.000006415
3 6 0.000077481 -0.000045850 -0.000023789
4 1 -0.000004718 0.000019605 0.000008228
5 1 -0.000014562 0.000019700 0.000003155
6 1 -0.000014660 0.000019398 0.000011735
7 6 0.000022280 -0.000037675 -0.000031665
8 1 0.000017672 0.000001018 0.000006069
9 1 0.000006523 0.000005872 0.000005706
10 1 -0.000006831 0.000017484 0.000011746
-------------------------------------------------------------------
Berny optimization.
12
DE= -6.86D-07 DEPred=-5.74D-07 R= 1.20D+00
Eigenvalues --- 0.00051 0.00173 0.03635 0.06228 0.07077
Eigenvalues --- 0.07182 0.07403 0.15119 0.15730 0.16106
Eigenvalues --- 0.16873 0.17130 0.17942 0.25070 0.25912
Eigenvalues --- 0.28641 0.31163 0.36643 0.36893 0.37264
Eigenvalues --- 0.37381 0.38392 0.38613 0.969891000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8
DIIS coeffs: 1.02380 0.02896 -0.12131 0.03940 0.02914
R1 2.28827 0.00005 0.00007 0.00000 0.00007 2.28833
R2 2.86312 -0.00003 -0.00008 -0.00005 -0.00013 2.86299
R3 2.86313 -0.00003 -0.00011 -0.00003 -0.00015 2.86298
R4 2.05051 0.00000 -0.00003 0.00003 0.00001 2.05052
R5 2.04144 -0.00002 -0.00005 -0.00002 -0.00008 2.04137
R6 2.05048 0.00001 0.00006 -0.00002 0.00004 2.05052
R7 2.05056 -0.00002 0.00000 -0.00005 -0.00004 2.05052
R8 2.05051 0.00000 0.00001 0.00001 0.00002 2.05053
R9 2.04134 0.00001 0.00000 0.00002 0.00002 2.04136
A1 2.13764 0.00000 -0.00003 0.00002 -0.00002 2.13762
A2 2.13772 -0.00002 -0.00002 -0.00006 -0.00008 2.13764
A3 2.00783 0.00003 0.00005 0.00004 0.00009 2.00792
A4 1.92212 -0.00002 -0.00004 -0.00009 -0.00013 1.92199
A5 1.91498 0.00001 0.00017 -0.00001 0.00015 1.91513
A6 1.92216 -0.00002 -0.00012 -0.00003 -0.00015 1.92201
A7 1.91167 0.00001 0.00010 0.00002 0.00012 1.91179
A8 1.88095 0.00000 -0.00009 -0.00005 -0.00014 1.88081
A9 1.91164 0.00002 -0.00002 0.00016 0.00015 1.91179
A10 1.92197 0.00000 0.00006 -0.00004 0.00002 1.92200
A11 1.92198 0.00000 -0.00001 0.00003 0.00002 1.92200
A12 1.91498 0.00003 0.00022 -0.00006 0.00016 1.91514
A13 1.88077 0.00000 -0.00007 0.00007 0.00000 1.88077
A14 1.91188 -0.00001 -0.00008 0.00000 -0.00007 1.91181
A15 1.91194 -0.00002 -0.00012 -0.00001 -0.00013 1.91181
D1 -2.10495 -0.00001 -0.00091 0.00029 -0.00062 -2.10557
D2 0.00060 -0.00001 -0.00071 0.00025 -0.00046 0.00014
D3 2.10614 0.00001 -0.00070 0.00042 -0.00028 2.10586
D4 1.03643 -0.00001 -0.00078 0.00035 -0.00043 1.03600
D5 -3.14121 0.00000 -0.00058 0.00031 -0.00027 -3.14148
D6 -1.03567 0.00002 -0.00057 0.00049 -0.00008 -1.03576
D7 2.10608 0.00000 -0.00057 0.00036 -0.00022 2.10587
D8 -2.10542 0.00001 -0.00063 0.00044 -0.00019 -2.10561
D9 0.00036 0.00000 -0.00065 0.00041 -0.00024 0.00013
D10 -1.03529 0.00000 -0.00070 0.00029 -0.00041 -1.03570
D11 1.03639 0.00000 -0.00076 0.00038 -0.00038 1.03601
D12 -3.14101 -0.00001 -0.00078 0.00035 -0.00043 -3.14144
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000706 0.001800 YES
RMS Displacement 0.000268 0.001200 YES
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.2109 -DE/DX = 0.0001 !
! R2 R(1,3) 1.5151 -DE/DX = 0.0 !
! R3 R(1,7) 1.5151 -DE/DX = 0.0 !
! R4 R(3,4) 1.0851 -DE/DX = 0.0 !
! R5 R(3,5) 1.0803 -DE/DX = 0.0 !
! R6 R(3,6) 1.0851 -DE/DX = 0.0 !
! R7 R(7,8) 1.0851 -DE/DX = 0.0 !
! R8 R(7,9) 1.0851 -DE/DX = 0.0 !
! R9 R(7,10) 1.0802 -DE/DX = 0.0 !
! A1 A(2,1,3) 122.4776 -DE/DX = 0.0 !
! A2 A(2,1,7) 122.4821 -DE/DX = 0.0 !
! A3 A(3,1,7) 115.0403 -DE/DX = 0.0 !
! A4 A(1,3,4) 110.1293 -DE/DX = 0.0 !
! A5 A(1,3,5) 109.7201 -DE/DX = 0.0 !
! A6 A(1,3,6) 110.1317 -DE/DX = 0.0 !
! A7 A(4,3,5) 109.5308 -DE/DX = 0.0 !
! A8 A(4,3,6) 107.7703 -DE/DX = 0.0 !
! A9 A(5,3,6) 109.5291 -DE/DX = 0.0 !
! A10 A(1,7,8) 110.121 -DE/DX = 0.0 !
! A11 A(1,7,9) 110.1213 -DE/DX = 0.0 !
! A12 A(1,7,10) 109.7203 -DE/DX = 0.0 !
! A13 A(8,7,9) 107.7602 -DE/DX = 0.0 !
! A14 A(8,7,10) 109.5428 -DE/DX = 0.0 !
! A15 A(9,7,10) 109.5459 -DE/DX = 0.0 !
! D1 D(2,1,3,4) -120.6046 -DE/DX = 0.0 !
! D2 D(2,1,3,5) 0.0344 -DE/DX = 0.0 !
! D3 D(2,1,3,6) 120.6729 -DE/DX = 0.0 !
! D4 D(7,1,3,4) 59.3829 -DE/DX = 0.0 !
! D5 D(7,1,3,5) -179.9781 -DE/DX = 0.0 !
! D6 D(7,1,3,6) -59.3397 -DE/DX = 0.0 !
! D7 D(2,1,7,8) 120.6696 -DE/DX = 0.0 !
! D8 D(2,1,7,9) -120.6318 -DE/DX = 0.0 !
! D9 D(2,1,7,10) 0.0209 -DE/DX = 0.0 !
! D10 D(3,1,7,8) -59.3178 -DE/DX = 0.0 !
! D11 D(3,1,7,9) 59.3807 -DE/DX = 0.0 !
! D12 D(3,1,7,10) -179.9665 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
Input orientation:
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 -0.466958 2.232481 -0.142695
2 8 0 0.669652 2.265687 -0.558980
3 6 0 -1.261003 0.945692 -0.046867
4 1 0 -2.162499 1.017653 -0.646480
5 1 0 -0.659567 0.119317 -0.396719
6 1 0 -1.560151 0.767098 0.980745
7 6 0 -1.200411 3.474630 0.320598
8 1 0 -2.100770 3.617798 -0.267896
9 1 0 -1.497139 3.367495 1.358808
10 1 0 -0.558882 4.337321 0.215255
---------------------------------------------------------------------
1 2 3 4 5
1 C 0.000000
2 O 1.210899 0.000000
3 C 1.515096 2.394176 0.000000
4 H 2.145801 3.096179 1.085085 0.000000
5 H 2.137074 2.529833 1.080286 1.768670 0.000000
6 H 2.145818 3.096537 1.085067 1.753129 1.768637
7 C 1.515101 2.394230 2.556214 2.810265 3.473497
8 H 2.145722 3.096477 2.809664 2.628286 3.785899
9 H 2.145704 3.096268 2.810127 3.160006 3.786035
10 H 2.137038 2.529902 3.473447 3.786076 4.263357
6 7 8 9 10
6 H 0.000000
7 C 2.809971 0.000000
8 H 3.158776 1.085112 0.000000
9 H 2.628491 1.085083 1.753052 0.000000
10 H 3.786160 1.080228 1.768775 1.768786 0.000000
Stoichiometry C3H6O
Deg. of freedom 24
---------------------------------------------------------------------
---------------------------------------------------------------------
1 6 0 0.000021 0.193373 -0.000078
2 8 0 -0.000068 1.404273 0.000021
3 6 0 -1.278055 -0.620283 0.000009
4 1 0 -1.314403 -1.258436 0.876849
5 1 0 -2.131671 0.041803 -0.000445
6 1 0 -1.314093 -1.259180 -0.876280
7 6 0 1.278159 -0.620196 0.000002
8 1 0 1.313883 -1.259147 0.876320
9 1 0 1.314399 -1.258500 -0.876731
10 1 0 2.131685 0.041910 0.000525
---------------------------------------------------------------------
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
(A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -0.40171
Alpha virt. eigenvalues -- 2.29533 3.56183
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.807552 0.559475 0.175307 -0.036845 -0.038585 -0.036840
2 O 0.559475 8.147170 -0.087473 0.001221 0.003430 0.001223
3 C 0.175307 -0.087473 5.669664 0.357196 0.360676 0.357176
4 H -0.036845 0.001221 0.357196 0.487549 -0.017870 -0.022356
5 H -0.038585 0.003430 0.360676 -0.017870 0.456585 -0.017878
6 H -0.036840 0.001223 0.357176 -0.022356 -0.017878 0.487599
7 C 0.175278 -0.087462 -0.158952 0.003755 0.004421 0.003759
8 H -0.036857 0.001222 0.003761 0.000390 -0.000089 -0.000124
9 H -0.036855 0.001222 0.003758 -0.000123 -0.000089 0.000389
10 H -0.038588 0.003430 0.004421 -0.000089 -0.000063 -0.000089
7 8 9 10
1 C 0.175278 -0.036857 -0.036855 -0.038588
2 O -0.087462 0.001222 0.001222 0.003430
3 C -0.158952 0.003761 0.003758 0.004421
4 H 0.003755 0.000390 -0.000123 -0.000089
5 H 0.004421 -0.000089 -0.000089 -0.000063
6 H 0.003759 -0.000124 0.000389 -0.000089
7 C 5.669670 0.357183 0.357180 0.360682
8 H 0.357183 0.487613 -0.022370 -0.017864
9 H 0.357180 -0.022370 0.487574 -0.017854
10 H 0.360682 -0.017864 -0.017854 0.456539
Mulliken atomic charges:
1
1 C 0.506957
2 O -0.543458
3 C -0.685535
4 H 0.227171
5 H 0.249463
6 H 0.227141
7 C -0.685514
8 H 0.227134
9 H 0.227166
10 H 0.249474
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.506957
2 O -0.543458
3 C 0.018240
7 C 0.018261
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 292.2364
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0001 Y= -3.1378 Z= -0.0001
Tot= 3.1378
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -23.9308 YY= -29.4514 ZZ= -24.4461
XY= 0.0007 XZ= -0.0001 YZ= -0.0002
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.0120 YY= -3.5086 ZZ= 1.4967
XY= 0.0007 XZ= -0.0001 YZ= -0.0002
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0013 YYY= -2.8215 ZZZ= 0.0003
XYY= 0.0002
XXY= 2.7209 XXZ= 0.0002 XZZ= -0.0008
YZZ= 0.4715
YYZ= -0.0001 XYZ= 0.0012
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -191.1054 YYYY= -150.0551 ZZZZ= -34.5918
XXXY= 0.0034
XXXZ= 0.0037 YYYX= 0.0002 YYYZ= 0.0001
ZZZX= -0.0035
ZZZY= -0.0001 XXYY= -55.8357 XXZZ= -39.1634
YYZZ= -25.7836
XXYZ= 0.0003 YYXZ= 0.0002 ZZXY= 0.0007
N-N= 1.196525500983D+02 E-N=-6.862528699352D+02 KE= 1.905245681355D+02
1|1|UNPC-DESKTOP-BN0TV71|FOpt|RHF|3-21G|C3H6O1|JULIANA|18-Sep-2019|0||
# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.466957
8731,2.2324807349,-0.1426953718|O,0.6696519329,2.2656872253,-0.5589801
667|C,-1.2610032725,0.9456920296,-0.0468667377|H,-2.1624987281,1.01765
32995,-0.646480073|H,-0.6595667224,0.1193169421,-0.3967187087|H,-1.560
1510184,0.7670978793,0.9807446877|C,-1.2004114325,3.4746300578,0.32059
81649|H,-2.1007699369,3.6177981135,-0.2678963855|H,-1.4971392584,3.367
4949162,1.3588084474|H,-0.5588823707,4.3373212966,0.2152552361||Versio
n=IA32W-G09RevA.02|State=1-A|HF=-190.8872212|RMSD=5.300e-009|RMSF=3.46
3e-005|Dipole=-1.1587844,-0.0339028,0.4243158|Quadrupole=-2.1658648,1.
4849074,0.6809574,-0.0865344,1.2020521,0.0895225|PG=C01 [X(C3H6O1)]||@
WHEN HAVING A MEETING OF THE MINDS,

MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.
Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr=
1
Normal termination of Gaussian 09 at Wed Sep 18 09:28:31 2019.

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Population analysis using the SCF density.

Population analysis using the SCF density.

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