高斯程序应用用HyperChem程序画丙醇分子图：
设置工作环境：
格式转化：
分子构型进行优化（opt）：
优化结果输出：
Entering Link 1 = F:\G94W\l1.exe PID= 5608.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian 94(TM) system of programs. It is based on the the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc.
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The following legend is applicable only to US Government contracts under DFARS:
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Use, duplication or disclosure by the US Government is subject
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Gaussian, Inc.
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---------------------------------------------------------------
Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 94, Revision E.1,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill,
B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith,
G. A. Petersson, J. A. Montgomery, K. Raghavachari,
M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman,
J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres,
E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox,
J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart,
M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
*********************************************
Gaussian 94: x86-Win32-G94RevE.1 23-Nov-1996
12-Jan-1911
*********************************************
---------------
# HF/6-31G* opt
---------------
1/18=20,38=1/1,3;
2/9=110,12=2,17=6,18=5/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,38=4/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1//3(1);
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,38=4/2;
7//1,2,3,16;
1//3(-5);
2/9=110/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
----
丙醇
----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 R2
H 1 R3 2 A3
H 1 R4 2 A4 3 D4 0 H 1 R4 2 A4 3 -D4 0 C 2 R6 1 A6 3 180. 0
H 2 R7 1 A7 3 D7 0
H 2 R7 1 A7 3 -D7 0
O 6 R9 2 A9 1 180. 0
H 6 R10 2 A10 1 D10 0
H 6 R10 2 A10 1 -D10 0
H 9 R12 6 A12 2 180. 0
Variables:
R2 1.54
R3 1.09021
R4 1.08951
R6 1.54029
R7 1.09032
R9 1.43
R10 1.08985
R12 0.95991
A3 109.44878
A4 109.46169
A6 109.49368
A7 109.50249
A9 109.49368
A10 109.40677
A12 109.47314
D4 119.95934
D7 59.99236
D10 59.9767
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------ -------------------------
! Name Definition Value Derivative Info. !
-----------------------------------------------------------------------------
! R1 R(2,1) 1.54 estimate D2E/DX2 !
! R2 R(3,1) 1.0902 estimate D2E/DX2 !
! R3 R(4,1) 1.0895 estimate D2E/DX2 !
! R4 R(5,1) 1.0895 estimate D2E/DX2 !
! R5 R(6,2) 1.5403 estimate D2E/DX2 !
! R6 R(7,2) 1.0903 estimate D2E/DX2 !
! R7 R(8,2) 1.0903 estimate D2E/DX2 !
! R8 R(9,6) 1.43 estimate D2E/DX2 !
! R9 R(10,6) 1.0898 estimate D2E/DX2 !
! R10 R(11,6) 1.0898 estimate D2E/DX2 ! ! R11 R(12,9) 0.9599 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4488 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4617 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.454 estimate D2E/DX2 ! ! A4 A(2,1,5) 109.4617 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.454 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.5471 estimate D2E/DX2 ! ! A7 A(1,2,6) 109.4937 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.5025 estimate D2E/DX2 ! ! A9 A(6,2,7) 109.4506 estimate D2E/DX2 ! ! A10 A(1,2,8) 109.5025 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.4506 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4275 estimate D2E/DX2 ! ! A13 A(2,6,9) 109.4937 estimate D2E/DX2 ! ! A14 A(2,6,10) 109.4068 estimate D2E/DX2 ! ! A15 A(9,6,10) 109.5113 estimate D2E/DX2 ! ! A16 A(2,6,11) 109.4068 estimate D2E/DX2 ! ! A17 A(9,6,11) 109.5113 estimate D2E/DX2 ! ! A18 A(10,6,11) 109.4975 estimate D2E/DX2 ! ! A19 A(6,9,12) 109.4731 estimate D2E/DX2 ! ! D1 D(6,2,1,3) 180. estimate D2E/DX2 ! ! D2 D(6,2,1,4) -60.0407 estimate D2E/DX2 ! ! D3 D(6,2,1,5) 60.0407 estimate D2E/DX2 ! ! D4 D(7,2,1,3) 59.9924 estimate D2E/DX2 ! ! D5 D(7,2,1,4) 179.9517 estimate D2E/DX2 ! ! D6 D(7,2,1,5) -59.967 estimate D2E/DX2 ! ! D7 D(8,2,1,3) -59.9924 estimate D2E/DX2 ! ! D8 D(8,2,1,4) 59.967 estimate D2E/DX2 ! ! D9 D(8,2,1,5) 179.9517 estimate D2E/DX2 ! ! D10 D(9,6,2,1) 180. estimate D2E/DX2 ! ! D11 D(9,6,2,7) -59.9606 estimate D2E/DX2 ! ! D12 D(9,6,2,8) 59.9606 estimate D2E/DX2 ! ! D13 D(10,6,2,1) 59.9767 estimate D2E/DX2 ! ! D14 D(10,6,2,7) 179.9839 estimate D2E/DX2 ! ! D15 D(10,6,2,8) -60.0627 estimate D2E/DX2 ! ! D16 D(11,6,2,1) -59.9767 estimate D2E/DX2 ! ! D17 D(11,6,2,7) 60.0627 estimate D2E/DX2 ! ! D18 D(11,6,2,8) 179.9839 estimate D2E/DX2 ! ! D19 D(12,9,6,2) 180. estimate D2E/DX2 ! ! D20 D(12,9,6,10) -60.0407 estimate D2E/DX2 ! ! D21 D(12,9,6,11) 60.0407 estimate D2E/DX2 ! -----------------------------------------------------------------------------
Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07
Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 .000000 .000000 .000000
2 6 .000000 .000000 1.540000
3 1 1.028000 .000000 -.363000
4 1 -.513000 -.890000 -.363000
5 1 -.513000 .890000 -.363000
6 6 -1.452000 .000000 2.054000
7 1 .514000 .890000 1.904000
8 1 .514000 -.890000 1.904000
9 8 -1.452000 .000000 3.484000
10 1 -1.965000 -.890000 1.690000
11 1 -1.965000 .890000 1.690000
12 1 -2.357000 .000000 3.804000
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.540000 .000000
3 H 1.090208 2.162913 .000000
4 H 1.089513 2.162563 1.77954
5 .000000
5 H 1.089513 2.162563 1.779545 1.780000 .000000
6 C 2.51539
7 1.540292 3.46298
8 2.741480 2.741480
7 H 2.163680 1.090317 2.489093 3.059807 2.488778
8 H 2.163680 1.090317 2.489093 2.488778 3.059807
9 O 3.774462 2.426405 4.577096 4.058723 4.058723
10 H 2.740333 2.162366 3.736972 2.514580 3.080830
11 H 2.740333 2.162366 3.736972 3.080830 2.514580
12 H 4.475027 3.268202 5.368623 4.642879 4.642879
6 7 8 9 10
6 C .000000
7 H 2.163274 .000000
8 H 2.163274 1.780000 .000000
9 O 1.430000 2.674632 2.674632 .000000
10 H 1.089846 3.059352 2.488220 2.067294 .000000
11 H 1.089846 2.488220 3.059352 2.067294 1.780000
12 H 1.970159 3.555944 3.555944 .959909 2.326964
11 12
11 H .000000
12 H 2.326964 .000000
Stoichiometry C3H8O
Framework group CS[SG(C3H2O),X(H6)]
Deg. of freedom 18
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 -.752500 1.745265 .000000
2 6 -.752500 .205265 .000000
3 1 -1.780500 2.108265 .000000
4 1 -.239500 2.10826
5 .890000
5 1 -.239500 2.108265 -.890000
6 6 .699500 -.308735 .000000
7 1 -1.266500 -.158735 -.890000
8 1 -1.266500 -.158735 .890000
9 8 .699500 -1.738735 .000000
10 1 1.212500 .055265 .890000
11 1 1.212500 .055265 -.890000
12 1 1.604500 -2.058735 .000000
----------------------------------------------------------
Rotational constants (GHZ): 26.1932011 3.7793692 3.5233968 Isotopes: C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1,O-16,H-1,H-1,H-1
Standard basis: 6-31G(d) (6D, 7F)
There are 54 symmetry adapted basis functions of A' symmetry.
There are 22 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.505. Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions 144 primitive gaussians
17 alpha electrons 17 beta electrons
nuclear repulsion energy 129.9815628224 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.568E-03
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (A') (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') (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")
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06.
Integral accuracy reduced to 1.0E-05 until final iterations.
Initial convergence to 1.0E-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -193.108299804 A.U. after 13 cycles
Convg = .4210E-08 -V/T = 2.0019
S**2 = .0000
********************************************************************** Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A') (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') (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 is 1-A'.
Alpha occ. eigenvalues -- -20.55156 -11.27158 -11.21870 -11.21602 -1.34488 Alpha occ. eigenvalues -- -1.04902 -.91138 -.80335 -.68097 -.65514 Alpha occ. eigenvalues -- -.59587 -.57563 -.52470 -.49437 -.49018 Alpha occ. eigenvalues -- -.46479 -.43719
Alpha virt. eigenvalues -- .22690 .23466 .29032 .30348 .31236 Alpha virt. eigenvalues -- .33005 .34373 .36169 .39842 .41533 Alpha virt. eigenvalues -- .43838 .73018 .74626 .75456 .78471 Alpha virt. eigenvalues -- .81502 .90319 .94052 .94858 1.02025 Alpha virt. eigenvalues -- 1.11199 1.12830 1.15746 1.17541 1.17793 Alpha virt. eigenvalues -- 1.19291 1.22184 1.22823 1.25013 1.28552 Alpha virt. eigenvalues -- 1.33387 1.48874 1.61956 1.69077 1.69771 Alpha virt. eigenvalues -- 1.73921 1.91863 1.99185 2.04423 2.14662 Alpha virt. eigenvalues -- 2.21819 2.27026 2.29587 2.31811 2.40990 Alpha virt. eigenvalues -- 2.52234 2.59474 2.61339 2.70118 2.75726
Alpha virt. eigenvalues -- 2.75727 2.82709 2.90232 3.06969 3.24236 Alpha virt. eigenvalues -- 4.18505 4.58468 4.72822 4.90741
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.12883
2 .322241 .394698 .390228 .390228 -.059000
2 C .322241 5.090717 -.035129 -.039559 -.039559 .362457
3 H .394698 -.035129 .522716 -.025265 -.025265 .004407
4 H .390228 -.039559 -.02526
5 .544804 -.028204 -.004245
5 H .390228 -.039559 -.025265 -.028204 .544804 -.004245
6 C -.059000 .36245
7 .004407 -.004245 -.004245 4.768510
7 H -.038013 .395663 -.002616 .004153 -.002754 -.038167
8 H -.038013 .395663 -.002616 -.002754 .004153 -.038167
9 O .002259 -.048330 -.000039 -.000027 -.000027 .213764
10 H -.000236 -.045730 -.000125 .002919 .000049 .396605
11 H -.000236 -.045730 -.000125 .000049 .002919 .396605
12 H -.000204 .005358 .000003 -.000001 -.000001 -.021107
7 8 9 10 11 12
1 C -.038013 -.038013 .002259 -.000236 -.000236 -.000204
2 C .39566
3 .395663 -.048330 -.045730 -.045730 .005358
3 H -.002616 -.002616 -.000039 -.000125 -.000125 .000003
4 H .004153 -.002754 -.000027 .002919 .000049 -.000001
5 H -.002754 .004153 -.000027 .000049 .002919 -.000001
6 C -.03816
7 -.038167 .213764 .396605 .396605 -.021107
7 H .533571 -.026250 .002198 .004674 -.004474 -.000154
8 H -.026250 .533571 .002198 -.004474 .004674 -.000154
9 O .002198 .002198 8.401143 -.039213 -.039213 .257945
10 H .004674 -.004474 -.039213 .595713 -.045189 -.003205
11 H -.004474 .004674 -.039213 -.045189 .595713 -.003205
12 H -.000154 -.000154 .257945 -.003205 -.003205 .329724 Total atomic charges:
1
1 C -.492783
2 C -.318062
3 H .169355
4 H .157902
5 H .157902
6 C .022583
7 H .172170
8 H .172170
9 O -.752657
10 H .138211
11 H .138211
12 H .435000
Sum of Mulliken charges= .00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -.007624
2 C .026277
3 H .000000
4 H .000000
5 H .000000
6 C .299004
7 H .000000
8 H .000000
9 O -.317657
10 H .000000
11 H .000000
12 H .000000
Sum of Mulliken charges= .00000
Electronic spatial extent (au):
Charge= .0000 electrons
Dipole moment (Debye):
X= 1.3469 Y= 1.0634 Z= .0000 Tot= 1.7161 Quadrupole moment (Debye-Ang):
XX= -22.6184 YY= -29.3407 ZZ= -26.5057
XY= -2.9045 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= 10.4824 YYY= -8.5464 ZZZ= .0000 XYY= 8.4059 XXY= -10.3430 XXZ= .0000 XZZ= 1.3520 YZZ= -1.7820 YYZ= .0000 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -127.3697 YYYY= -308.8705 ZZZZ= -45.7961 XXXY= 42.6892 XXXZ= .0000 YYYX= 45.8838 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -55.7957 XXZZ= -30.7554 YYZZ= -58.9171 XXYZ= .0000 YYXZ= .0000 ZZXY= 21.9484
N-N= 1.299815628224E+02 E-N=-7.123599860541E+02 KE= 1.927509295435E+02 Symmetry A' KE= 1.822597192938E+02
Symmetry A" KE= 1.049121024977E+01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .003252623 .000000000 .011789502
2 6 -.013276735 .000000000 -.003526761
3 1 -.005730690 .000000000 -.002914272
4 1 .002449622 .003805382 -.003669338
5 1 .002449622 -.003805382 -.003669338
6 6 .010218108 .000000000 .017670901
7 1 -.001146847 -.005346019 .002074996
8 1 -.001146847 .005346019 .002074996
9 8 -.009358321 .000000000 -.011218556
10 1 -.000527977 .003279543 -.001248069
11 1 -.000527977 -.003279543 -.001248069
12 1 .013345418 .000000000 -.006115992
-------------------------------------------------------------------
Cartesian Forces: Max .017670901 RMS .006206408
Internal Forces: Max .017334548 RMS .004599720
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 61
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- .00233 .00237 .01295 .03834 .04893
Eigenvalues --- .05137 .05719 .05725 .05824 .07659
Eigenvalues --- .11233 .11705 .13705 .16000 .16000
Eigenvalues --- .16000 .16000 .21946 .22074 .28493
Eigenvalues --- .28519 .34776 .34776 .34789 .34830
Eigenvalues --- .34830 .34869 .34869 .40989 .55493
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-4.09258586E-03.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= .03711253 RMS(Int)= .00086830
Iteration 2 RMS(Cart)= .00094285 RMS(Int)= .00028427
Iteration 3 RMS(Cart)= .00003007 RMS(Int)= .00028184
Iteration 4 RMS(Cart)= .00000218 RMS(Int)= .00028186
TrRot= .000000 .000000 .000000 .000000 .000000 .000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 -.00154 .00000 -.00531 -.00531 2.90487
R2 2.06019 -.00443 .00000 -.01260 -.01260 2.04760
R3 2.05888 -.00304 .00000 -.00862 -.00862 2.05027
R4 2.05888 -.00304 .00000 -.00862 -.00862 2.05027
R5 2.91073 -.01312 .00000 -.04538 -.04538 2.86535
R6 2.06040 -.00421 .00000 -.01197 -.01197 2.04843
R7 2.06040 -.00421 .00000 -.01197 -.01197 2.04843
R8 2.70231 -.01733 .00000 -.04187 -.04187 2.66044 R9 2.05951 -.00201 .00000 -.00571 -.00571 2.05380 R10 2.05951 -.00201 .00000 -.00571 -.00571 2.05380 R11 1.81396 -.01462 .00000 -.02615 -.02615 1.78781 A1 1.91024 .00459 .00000 .02702 .02662 1.93686 A2 1.91047 .00522 .00000 .03228 .03178 1.94224 A3 1.91033 -.00501 .00000 -.03147 -.03188 1.87846 A4 1.91047 .00522 .00000 .03228 .03178 1.94224 A5 1.91033 -.00501 .00000 -.03147 -.03188 1.87846 A6 1.91196 -.00500 .00000 -.02860 -.02920 1.88276 A7 1.91103 .00672 .00000 .04060 .04032 1.95134 A8 1.91118 -.00017 .00000 .01551 .01566 1.92684 A9 1.91027 -.00282 .00000 -.01722 -.01805 1.89222 A10 1.91118 -.00017 .00000 .01551 .01566 1.92684 A11 1.91027 -.00282 .00000 -.01722 -.01805 1.89222 A12 1.90987 -.00075 .00000 -.03726 -.03778 1.87209 A13 1.91103 -.00588 .00000 -.02266 -.02258 1.88845 A14 1.90951 .00168 .00000 .00641 .00648 1.91599 A15 1.91133 .00249 .00000 .01629 .01631 1.92764 A16 1.90951 .00168 .00000 .00641 .00648 1.91599 A17 1.91133 .00249 .00000 .01629 .01631 1.92764 A18 1.91109 -.00246 .00000 -.02276 -.02280 1.88829 A19 1.91067 -.00239 .00000 -.01456 -.01456 1.89611 D1 3.14159 .00000 .00000 .00000 .00000 3.14159 D2 -1.04791 -.00014 .00000 -.00227 -.00232 -1.05023 D3 1.04791 .00014 .00000 .00227 .00232 1.05023 D4 1.04706 -.00056 .00000 -.01332 -.01356 1.03351 D5 3.14075 -.00070 .00000 -.01559 -.01587 3.12488 D6 -1.04662 -.00042 .00000 -.01105 -.01124 -1.05786 D7 -1.04706 .00056 .00000 .01332 .01356 -1.03351 D8 1.04662 .00042 .00000 .01105 .01124 1.05786 D9 3.14075 .00070 .00000 .01559 .01756 3.15831 D10 3.14159 .00000 .00000 .00000 .00000 3.14159 D11 -1.04651 .00218 .00000 .03332 .03302 -1.01349 D12 1.04651 -.00218 .00000 -.03332 -.03302 1.01349 D13 1.04679 -.00048 .00000 -.01001 -.01001 1.03678 D14 3.14131 .00170 .00000 .02331 .02357 3.16488 D15 -1.04829 -.00266 .00000 -.04333 -.04302 -1.09132 D16 -1.04679 .00048 .00000 .01001 .01001 -1.03678 D17 1.04829 .00266 .00000 .04333 .04302 1.09132 D18 3.14131 -.00170 .00000 -.02331 -.02301 3.11830 D19 3.14159 .00000 .00000 .00000 .00000 3.14159 D20 -1.04791 -.00002 .00000 .00394 .00385 -1.04406 D21 1.04791 .00002 .00000 -.00394 -.00385 1.04406
Item Value Threshold Converged?
Maximum Force .017335 .000450 NO
RMS Force .004600 .000300 NO
Maximum Displacement .112943 .001800 NO
RMS Displacement .036822 .001200 NO
Predicted change in Energy=-2.000500E-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 .759831 .000000 -1.741811
2 6 .715876 .000000 -.205250
3 1 1.782259 .000000 -2.100565
4 1 .268469 -.877046 -2.149828
5 1 .268469 .87704
6 -2.149828
6 6 -.707458 .000000 .317453
7 1 1.224854 .872844 .187310
8 1 1.224854 -.872844 .187310
9 8 -.659180 .000000 1.724467
10 1 -1.232120 -.880322 -.044415
11 1 -1.232120 .880322 -.044415
12 1 -1.544733 .000000 2.057396
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.537189 .000000
3 H 1.083543 2.174717 .000000
4 H 1.084954 2.17962
5 1.750199 .000000
5 H 1.084954 2.179625 1.750199 1.754092 .000000
6 C 2.528538 1.51627
7 3.470663 2.794480 2.794480
7 H 2.167858 1.083983 2.511360 3.072296 2.525253
8 H 2.167858 1.083983 2.511360 2.525253 3.072296
9 O 3.745487 2.369512 4.537786 4.079204 4.079204
10 H 2.761157 2.143717 3.753559 2.585448 3.126160
11 H 2.761157 2.143717 3.753559 3.126160 2.585448
12 H 4.443533 3.198424 5.325178 4.664509 4.664509
6 7 8 9 10
6 C .000000
7 H 2.124294 .000000
8 H 2.124294 1.745688 .000000
9 O 1.407842 2.583466 2.583466 .000000
10 H 1.086824 3.027212 2.467889 2.057224 .000000
11 H 1.086824 2.467889 3.027212 2.057224 1.760644
12 H 1.930914 3.453939 3.453939 .946069 2.300065
11 12
11 H .000000
12 H 2.300065 .000000
Stoichiometry C3H8O
Framework group CS[SG(C3H2O),X(H6)]
Deg. of freedom 18
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 1.465138 1.20679
2 .000000
2 6 .000000 .741689 .000000
3 1 1.528681 2.288469 .000000
4 1 1.992620 .846683 .877046
5 1 1.992620 .846683 -.877046
6 6 -.110836 -.770532 .000000
7 1 -.517468 1.122988 -.872844
8 1 -.517468 1.122988 .872844
9 8 -1.476811 -1.111313 .000000
10 1 .381442 -1.175355 .880322
11 1 .381442 -1.175355 -.880322
12 1 -1.553191 -2.054293 .000000
----------------------------------------------------------
Rotational constants (GHZ): 26.8991374 3.8313903 3.5741980 Isotopes: C-12,C-12,H-1,H-1,H-1,C-12,H-1,H-1,O-16,H-1,H-1,H-1
Standard basis: 6-31G(d) (6D, 7F)
There are 54 symmetry adapted basis functions of A' symmetry.
There are 22 symmetry adapted basis functions of A" symmetry.
Crude estimate of integral set expansion from redundant integrals=1.505. Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions 144 primitive gaussians
17 alpha electrons 17 beta electrons
nuclear repulsion energy 131.0838942242 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 4.389E-03
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A') (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') (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')
Requested convergence on RMS density matrix=1.00E-08 within 64 cycles.
Requested convergence on MAX density matrix=1.00E-06.
Integral accuracy reduced to 1.0E-05 until final iterations.
Initial convergence to 1.0E-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -193.110364246 A.U. after 13 cycles
Convg = .9144E-08 -V/T = 2.0010
S**2 = .0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 .00136725
2 .000000000 .005681831
2 6 -.001959179 .000000000 -.006838688
3 1 .000908610 .000000000 -.000230236
4 1 -.000542056 -.000764258 -.000291122
5 1 -.00054205
6 .000764258 -.000291122
6 6 .003389929 .000000000 .004501713
7 1 .001109824 .000541223 .000194462
8 1 .001109824 -.000541223 .000194462
9 8 -.001538434 .000000000 -.003317567
10 1 -.001595127 -.000439380 -.000849755
11 1 -.001595127 .000439380 -.000849755
12 1 -.000113459 .000000000 .002095775
-------------------------------------------------------------------
Cartesian Forces: Max .006838688 RMS .002021700
Internal Forces: Max .004833275 RMS .001081579
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 61
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using information from points 1 2
Trust test= 1.03E+00 RLast= 1.59E-01 DXMaxT set to 4.24E-01
Eigenvalues --- .00233 .00237 .01295 .03532 .04586
Eigenvalues --- .05212 .05382 .05428 .05741 .08200
Eigenvalues --- .11061 .12049 .13627 .15136 .16000
Eigenvalues --- .16000 .17131 .20946 .22144 .27556
Eigenvalues --- .30432 .34762 .34776 .34784 .34830
Eigenvalues --- .34853 .34869 .36541 .40801 .56424
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-2.84994529E-04.
Quartic linear search produced a step of -.00115.
Iteration 1 RMS(Cart)= .01008000 RMS(Int)= .00008374
Iteration 2 RMS(Cart)= .00008982 RMS(Int)= .00001493
Iteration 3 RMS(Cart)= .00000157 RMS(Int)= .00001490
TrRot= .000002 .000000 -.000001 .000000 -.000001 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total) R1 2.90487 -.00483 .00001 -.01727 -.01727 2.88760 R2 2.04760 .00093 .00001 .00182 .00183 2.04943 R3 2.05027 .00097 .00001 .00219 .00220 2.05247 R4 2.05027 .00097 .00001 .00219 .00220 2.05247 R5 2.86535 .00191 .00005 .00358 .00363 2.86898 R6 2.04843 .00103 .00001 .00213 .00214 2.05057 R7 2.04843 .00103 .00001 .00213 .00214 2.05057 R8 2.66044 -.00128 .00005 -.00598 -.00593 2.65451 R9 2.05380 .00141 .00001 .00365 .00366 2.05745 R10 2.05380 .00141 .00001 .00365 .00366 2.05745 R11 1.78781 .00084 .00003 -.00027 -.00024 1.78757 A1 1.93686 -.00005 -.00003 .00179 .00176 1.93861 A2 1.94224 -.00009 -.00004 .00139 .00135 1.94360 A3 1.87846 .00011 .00004 -.00120 -.00116 1.87730 A4 1.94224 -.00009 -.00004 .00139 .00135 1.94360 A5 1.87846 .00011 .00004 -.00120 -.00116 1.87730 A6 1.88276 .00003 .00003 -.00243 -.00242 1.88035 A7 1.95134 .00202 -.00005 .01424 .01417 1.96551 A8 1.92684 -.00081 -.00002 -.00395 -.00402 1.92282 A9 1.89222 -.00026 .00002 .00126 .00128 1.89350
A10 1.92684 -.00081 -.00002 -.00395 -.00402 1.92282
A11 1.89222 -.00026 .00002 .00126 .00128 1.89350
A12 1.87209 .00006 .00004 -.00967 -.00965 1.86244
A13 1.88845 .00029 .00003 .00210 .00211 1.89055
A14 1.91599 .00046 -.00001 .00406 .00404 1.92003
A15 1.92764 -.00013 -.00002 .00192 .00188 1.92952
A16 1.91599 .00046 -.00001 .00406 .00404 1.92003
A17 1.92764 -.00013 -.00002 .00192 .00188 1.92952
A18 1.88829 -.00092 .00003 -.01388 -.01384 1.87445
A19 1.89611 .00344 .00002 .02041 .02043 1.91653
D1 3.14159 .00000 .00000 .00001 .00000 3.14159
D2 -1.05023 .00004 .00000 .00061 .00061 -1.04961
D3 1.05023 -.00004 .00000 -.00059 -.00061 1.04961
D4 1.03351 -.00047 .00002 -.00843 -.00841 1.02510
D5 3.12488 -.00042 .00002 -.00783 -.00779 3.11708
D6 -1.05786 -.00051 .00001 -.00903 -.00902 -1.06688
D7 -1.03351 .00047 -.00002 .00845 .00841 -1.02510
D8 1.05786 .00051 -.00001 .00906 .00902 1.06688
D9 3.15831 .00042 -.00002 .00785 .00779 3.16610
D10 3.14159 .00000 .00000 .00000 .00000 3.14159
D11 -1.01349 .00010 -.00004 .00505 .00502 -1.00847
D12 1.01349 -.00010 .00004 -.00504 -.00502 1.00847
D13 1.03678 -.00028 .00001 -.00603 -.00602 1.03077
D14 3.16488 -.00018 -.00003 -.00098 -.00100 3.16388
D15 -1.09132 -.00039 .00005 -.01107 -.01104 -1.10235
D16 -1.03678 .00028 -.00001 .00603 .00602 -1.03077
D17 1.09132 .00039 -.00005 .01108 .01104 1.10235
D18 3.11830 .00018 .00003 .00099 .00100 3.11930
D19 3.14159 .00000 .00000 .00000 .00000 3.14159
D20 -1.04406 .00066 .00000 .00741 .00741 -1.03665
D21 1.04406 -.00066 .00000 -.00741 -.00741 1.03665
Item Value Threshold Converged?
Maximum Force .004833 .000450 NO
RMS Force .001082 .000300 NO
Maximum Displacement .036944 .001800 NO
RMS Displacement .010057 .001200 NO
Predicted change in Energy=-1.421529E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 .762638 .000000 -1.739070
2 6 .706625 .000000 -.212045
3 1 1.788226 .000000 -2.091682
4 1 .273836 -.87721
5 -2.152860
5 1 .27383
6 .877215 -2.152860
6 6 -.715290 .000000 .320008
7 1 1.221208 .870643 .181231
8 1 1.221208 -.870643 .181231
9 8 -.661510 .000000 1.723683
10 1 -1.248552 -.877450 -.042080
11 1 -1.248552 .877450 -.042080
12 1 -1.538550 .000000 2.078091
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C .000000
2 C 1.528052 .000000
3 H 1.084511 2.168616 .000000
4 H 1.086119 2.173379 1.751178 .000000
5 H 1.086119 2.173379 1.751178 1.754430 .000000
6 C 2.534576 1.51819
7 3.476182 2.804096 2.804096
7 H 2.157744 1.085117 2.499132 3.066023 2.519034
8 H 2.157744 1.085117 2.499132 2.519034 3.066023
9 O 3.744177 2.370409 4.534117 4.083132 4.083132
10 H 2.773911 2.149773 3.767334 2.602510 3.138775
11 H 2.773911 2.149773 3.767334 3.138775 2.602510
12 H 4.457150 3.207106 5.334270 4.685637 4.685637
6 7 8 9 10
6 C .000000
7 H 2.127746 .000000
8 H 2.127746 1.741285 .000000
9 O 1.404705 2.584919 2.584919 .000000
10 H 1.088758 3.034042 2.479845 2.057293 .000000
11 H 1.088758 2.479845 3.034042 2.057293 1.754899
12 H 1.941291 3.460110 3.460110 .945940 2.312821
11 12
11 H .000000
12 H 2.312821 .000000
Stoichiometry C3H8O
Framework group CS[SG(C3H2O),X(H6)]
Deg. of freedom 18
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)