Rep:Mod:iiiioopp
Entering Link 1 = C:\G03W\l1.exe PID= 4464.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03: IA32W-G03RevE.01 11-Sep-2007
18-Mar-2010
******************************************
%chk=anti_first_attempt.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=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=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------
Antifirst
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
C 1 B3 3 A2 2 D1 0
H 4 B4 1 A3 3 D2 0
C 4 B5 1 A4 3 D3 0
H 6 B6 4 A5 1 D4 0
H 6 B7 4 A6 1 D5 0
C 6 B8 4 A7 1 D6 0
H 9 B9 6 A8 4 D7 0
H 9 B10 6 A9 4 D8 0
C 9 B11 6 A10 4 D9 0
H 12 B12 9 A11 6 D10 0
C 12 B13 9 A12 6 D11 0
H 14 B14 12 A13 9 D12 0
H 14 B15 12 A14 9 D13 0
Variables:
B1 1.07
B2 1.07
B3 1.3552
B4 1.07
B5 1.54
B6 1.07
B7 1.07
B8 1.54
B9 1.07
B10 1.07
B11 1.54
B12 1.07
B13 1.3552
B14 1.07
B15 1.07
A1 119.88653
A2 119.88653
A3 120.22695
A4 119.88653
A5 109.4712
A6 109.47123
A7 109.4712
A8 109.4712
A9 109.47123
A10 109.4712
A11 119.88653
A12 120.22695
A13 120.22695
A14 119.88653
D1 180.
D2 0.
D3 180.
D4 59.98889
D5 -60.0111
D6 179.98891
D7 59.88889
D8 -60.1111
D9 179.88891
D10 -0.03678
D11 179.96322
D12 0.
D13 180.
6 tetrahedral angles replaced.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.3552 estimate D2E/DX2 !
! R4 R(4,5) 1.07 estimate D2E/DX2 !
! R5 R(4,6) 1.54 estimate D2E/DX2 !
! R6 R(6,7) 1.07 estimate D2E/DX2 !
! R7 R(6,8) 1.07 estimate D2E/DX2 !
! R8 R(6,9) 1.54 estimate D2E/DX2 !
! R9 R(9,10) 1.07 estimate D2E/DX2 !
! R10 R(9,11) 1.07 estimate D2E/DX2 !
! R11 R(9,12) 1.54 estimate D2E/DX2 !
! R12 R(12,13) 1.07 estimate D2E/DX2 !
! R13 R(12,14) 1.3552 estimate D2E/DX2 !
! R14 R(14,15) 1.07 estimate D2E/DX2 !
! R15 R(14,16) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 119.8865 estimate D2E/DX2 !
! A2 A(2,1,4) 120.2269 estimate D2E/DX2 !
! A3 A(3,1,4) 119.8865 estimate D2E/DX2 !
! A4 A(1,4,5) 120.2269 estimate D2E/DX2 !
! A5 A(1,4,6) 119.8865 estimate D2E/DX2 !
! A6 A(5,4,6) 119.8865 estimate D2E/DX2 !
! A7 A(4,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(4,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(4,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4712 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! A13 A(6,9,10) 109.4712 estimate D2E/DX2 !
! A14 A(6,9,11) 109.4712 estimate D2E/DX2 !
! A15 A(6,9,12) 109.4712 estimate D2E/DX2 !
! A16 A(10,9,11) 109.4712 estimate D2E/DX2 !
! A17 A(10,9,12) 109.4712 estimate D2E/DX2 !
! A18 A(11,9,12) 109.4712 estimate D2E/DX2 !
! A19 A(9,12,13) 119.8865 estimate D2E/DX2 !
! A20 A(9,12,14) 120.2269 estimate D2E/DX2 !
! A21 A(13,12,14) 119.8865 estimate D2E/DX2 !
! A22 A(12,14,15) 120.2269 estimate D2E/DX2 !
! A23 A(12,14,16) 119.8865 estimate D2E/DX2 !
! A24 A(15,14,16) 119.8865 estimate D2E/DX2 !
! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 !
! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 !
! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 !
! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 !
! D5 D(1,4,6,7) 59.9889 estimate D2E/DX2 !
! D6 D(1,4,6,8) -60.0111 estimate D2E/DX2 !
! D7 D(1,4,6,9) 179.9889 estimate D2E/DX2 !
! D8 D(5,4,6,7) -120.0111 estimate D2E/DX2 !
! D9 D(5,4,6,8) 119.9889 estimate D2E/DX2 !
! D10 D(5,4,6,9) -0.0111 estimate D2E/DX2 !
! D11 D(4,6,9,10) 59.8889 estimate D2E/DX2 !
! D12 D(4,6,9,11) -60.1111 estimate D2E/DX2 !
! D13 D(4,6,9,12) 179.8889 estimate D2E/DX2 !
! D14 D(7,6,9,10) 179.8889 estimate D2E/DX2 !
! D15 D(7,6,9,11) 59.8889 estimate D2E/DX2 !
! D16 D(7,6,9,12) -60.1111 estimate D2E/DX2 !
! D17 D(8,6,9,10) -60.1111 estimate D2E/DX2 !
! D18 D(8,6,9,11) 179.8889 estimate D2E/DX2 !
! D19 D(8,6,9,12) 59.8889 estimate D2E/DX2 !
! D20 D(6,9,12,13) -0.0368 estimate D2E/DX2 !
! D21 D(6,9,12,14) 179.9632 estimate D2E/DX2 !
! D22 D(10,9,12,13) 119.9632 estimate D2E/DX2 !
! D23 D(10,9,12,14) -60.0368 estimate D2E/DX2 !
! D24 D(11,9,12,13) -120.0368 estimate D2E/DX2 !
! D25 D(11,9,12,14) 59.9632 estimate D2E/DX2 !
! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 !
! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 !
! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 !
! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.070000
3 1 0 0.927705 0.000000 -0.533164
4 6 0 -1.170944 0.000000 -0.682243
5 1 0 -1.170944 0.000000 -1.752243
6 6 0 -2.506146 0.000000 0.085114
7 1 0 -2.563961 0.873554 0.700306
8 1 0 -2.564129 -0.873749 0.700013
9 6 0 -3.674684 0.000281 -0.917941
10 1 0 -3.615767 -0.872293 -1.534417
11 1 0 -3.617805 0.875006 -1.531553
12 6 0 -5.009884 -0.002534 -0.150586
13 1 0 -5.009883 -0.004883 0.919412
14 6 0 -6.184862 -0.002046 -0.825859
15 1 0 -6.191221 0.000298 -1.895838
16 1 0 -7.109382 -0.004012 -0.287195
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.852234 0.000000
4 C 1.355200 2.107479 2.103938 0.000000
5 H 2.107479 3.055514 2.427032 1.070000 0.000000
6 C 2.507591 2.692725 3.489068 1.540000 2.271265
7 H 2.797753 2.733800 3.804770 2.148263 2.952726
8 H 2.797895 2.734061 3.804874 2.148263 2.952619
9 C 3.787601 4.177944 4.618446 2.514809 2.639086
10 H 4.023568 4.540666 4.733554 2.732078 2.604899
11 H 4.024898 4.541170 4.735407 2.733878 2.607962
12 C 5.012148 5.156431 5.949902 3.875581 4.159660
13 H 5.093552 5.012148 6.112687 4.159660 4.677094
14 C 6.239757 6.468911 7.118587 5.015974 5.098780
15 H 6.474984 6.864941 7.248171 5.164880 5.022330
16 H 7.115181 7.237769 8.040851 5.951564 6.116488
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 C 1.540000 2.148263 2.148263 0.000000
10 H 2.148263 3.024610 2.469538 1.070000 0.000000
11 H 2.148263 2.468154 3.024609 1.070000 1.747303
12 C 2.514809 2.733878 2.732078 1.540000 2.148263
13 H 2.639086 2.608102 2.604760 2.271265 2.952496
14 C 3.789832 4.025765 4.024656 2.511867 2.803504
15 H 4.183772 4.545278 4.545128 2.699859 2.743174
16 H 4.618269 4.733512 4.731843 3.492135 3.809833
11 12 13 14 15
11 H 0.000000
12 C 2.148263 0.000000
13 H 2.952849 1.070000 0.000000
14 C 2.803036 1.355200 2.103938 0.000000
15 H 2.742314 2.107479 3.053066 1.070000 0.000000
16 H 3.809490 2.103938 2.421527 1.070000 1.852234
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.115692 -0.142059 -0.000370
2 1 0 3.209643 -1.207926 0.000749
3 1 0 3.993000 0.470501 -0.001377
4 6 0 1.889366 0.434735 -0.000517
5 1 0 1.795415 1.500602 -0.001636
6 6 0 0.626699 -0.446894 0.000933
7 1 0 0.623466 -1.063839 0.875157
8 1 0 0.622589 -1.065456 -0.872144
9 6 0 -0.625398 0.449684 0.000731
10 1 0 -0.621178 1.068006 -0.872516
11 1 0 -0.622275 1.066869 0.874786
12 6 0 -1.888065 -0.431946 -0.000635
13 1 0 -1.794114 -1.497813 -0.001865
14 6 0 -3.117797 0.137552 -0.000284
15 1 0 -3.218079 1.202841 0.000943
16 1 0 -3.991449 -0.480211 -0.001239
---------------------------------------------------------------------
Rotational constants (GHZ): 19.9217850 1.2884474 1.2282791
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 210.5728311453 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.677460404 A.U. after 11 cycles
Convg = 0.4655D-08 -V/T = 2.0023
S**2 = 0.0000
**********************************************************************
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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17727 -11.17718 -11.16564 -11.16543 -11.15950
Alpha occ. eigenvalues -- -11.15943 -1.09367 -1.04155 -0.97222 -0.85509
Alpha occ. eigenvalues -- -0.77484 -0.75051 -0.63996 -0.63492 -0.61805
Alpha occ. eigenvalues -- -0.58769 -0.55963 -0.52220 -0.50140 -0.48900
Alpha occ. eigenvalues -- -0.45673 -0.35327 -0.35168
Alpha virt. eigenvalues -- 0.16392 0.18999 0.28293 0.29563 0.30516
Alpha virt. eigenvalues -- 0.31525 0.32394 0.34201 0.36251 0.37114
Alpha virt. eigenvalues -- 0.39507 0.42045 0.45161 0.46760 0.50818
Alpha virt. eigenvalues -- 0.57529 0.57781 0.88737 0.89937 0.94297
Alpha virt. eigenvalues -- 0.95782 0.99957 1.00073 1.03413 1.05521
Alpha virt. eigenvalues -- 1.06837 1.09101 1.09867 1.10194 1.14873
Alpha virt. eigenvalues -- 1.19883 1.22273 1.29187 1.33241 1.34050
Alpha virt. eigenvalues -- 1.37848 1.39301 1.41284 1.41507 1.43973
Alpha virt. eigenvalues -- 1.44217 1.46545 1.58967 1.64525 1.66150
Alpha virt. eigenvalues -- 1.74274 1.76094 2.01719 2.05456 2.15370
Alpha virt. eigenvalues -- 2.63621
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.217143 0.400636 0.393933 0.540814 -0.038977 -0.088477
2 H 0.400636 0.463108 -0.019126 -0.054188 0.001948 -0.001182
3 H 0.393933 -0.019126 0.464591 -0.050558 -0.001372 0.002584
4 C 0.540814 -0.054188 -0.050558 5.282972 0.400138 0.272573
5 H -0.038977 0.001948 -0.001372 0.400138 0.445525 -0.033161
6 C -0.088477 -0.001182 0.002584 0.272573 -0.033161 5.445484
7 H -0.001819 0.000752 -0.000015 -0.044598 0.001586 0.387898
8 H -0.001822 0.000751 -0.000015 -0.044612 0.001586 0.387928
9 C 0.003483 0.000009 -0.000070 -0.075986 -0.003163 0.243210
10 H 0.000055 0.000002 0.000000 -0.000681 0.001105 -0.044344
11 H 0.000054 0.000002 0.000000 -0.000662 0.001095 -0.044310
12 C -0.000074 0.000001 0.000000 0.004547 0.000062 -0.076016
13 H -0.000001 0.000000 0.000000 0.000063 0.000002 -0.003190
14 C 0.000000 0.000000 0.000000 -0.000073 -0.000001 0.003433
15 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000007
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070
7 8 9 10 11 12
1 C -0.001819 -0.001822 0.003483 0.000055 0.000054 -0.000074
2 H 0.000752 0.000751 0.000009 0.000002 0.000002 0.000001
3 H -0.000015 -0.000015 -0.000070 0.000000 0.000000 0.000000
4 C -0.044598 -0.044612 -0.075986 -0.000681 -0.000662 0.004547
5 H 0.001586 0.001586 -0.003163 0.001105 0.001095 0.000062
6 C 0.387898 0.387928 0.243210 -0.044344 -0.044310 -0.076016
7 H 0.489302 -0.023796 -0.044288 0.003149 -0.001928 -0.000664
8 H -0.023796 0.489343 -0.044319 -0.001909 0.003149 -0.000684
9 C -0.044288 -0.044319 5.445056 0.387899 0.387880 0.272328
10 H 0.003149 -0.001909 0.387899 0.489319 -0.023774 -0.044598
11 H -0.001928 0.003149 0.387880 -0.023774 0.489275 -0.044583
12 C -0.000664 -0.000684 0.272328 -0.044598 -0.044583 5.282220
13 H 0.001095 0.001106 -0.033218 0.001589 0.001589 0.400222
14 C 0.000054 0.000055 -0.087214 -0.001785 -0.001781 0.540937
15 H 0.000002 0.000002 -0.001119 0.000744 0.000746 -0.054170
16 H 0.000000 0.000000 0.002550 -0.000016 -0.000015 -0.050573
13 14 15 16
1 C -0.000001 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 C 0.000063 -0.000073 0.000001 0.000000
5 H 0.000002 -0.000001 0.000000 0.000000
6 C -0.003190 0.003433 0.000007 -0.000070
7 H 0.001095 0.000054 0.000002 0.000000
8 H 0.001106 0.000055 0.000002 0.000000
9 C -0.033218 -0.087214 -0.001119 0.002550
10 H 0.001589 -0.001785 0.000744 -0.000016
11 H 0.001589 -0.001781 0.000746 -0.000015
12 C 0.400222 0.540937 -0.054170 -0.050573
13 H 0.446520 -0.039649 0.001977 -0.001389
14 C -0.039649 5.217029 0.400391 0.394075
15 H 0.001977 0.400391 0.463423 -0.019114
16 H -0.001389 0.394075 -0.019114 0.464396
Mulliken atomic charges:
1
1 C -0.424948
2 H 0.207287
3 H 0.210048
4 C -0.229750
5 H 0.223627
6 C -0.452369
7 H 0.233270
8 H 0.233237
9 C -0.453037
10 H 0.233245
11 H 0.233264
12 C -0.228956
13 H 0.223285
14 C -0.425470
15 H 0.207112
16 H 0.210157
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.007613
2 H 0.000000
3 H 0.000000
4 C -0.006123
5 H 0.000000
6 C 0.014138
7 H 0.000000
8 H 0.000000
9 C 0.013471
10 H 0.000000
11 H 0.000000
12 C -0.005671
13 H 0.000000
14 C -0.008202
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 962.2110
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0032 Y= 0.0005 Z= 0.0004 Tot= 0.0033
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.2528 YY= -35.9445 ZZ= -42.4338
XY= -0.0489 XZ= -0.0003 YZ= 0.0004
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0424 YY= 3.2659 ZZ= -3.2234
XY= -0.0489 XZ= -0.0003 YZ= 0.0004
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0257 YYY= 0.0051 ZZZ= 0.0119 XYY= 0.0081
XXY= -0.0355 XXZ= -0.0106 XZZ= 0.0040 YZZ= 0.0038
YYZ= -0.0055 XYZ= -0.0214
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1105.5019 YYYY= -108.0133 ZZZZ= -56.3872 XXXY= 8.3364
XXXZ= -0.0086 YYYX= -0.4561 YYYZ= 0.0018 ZZZX= 0.0003
ZZZY= -0.0007 XXYY= -196.7066 XXZZ= -235.7205 YYZZ= -27.9860
XXYZ= 0.0019 YYXZ= -0.0005 ZZXY= -2.2212
N-N= 2.105728311453D+02 E-N=-9.592212101223D+02 KE= 2.311343585387D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.041711432 0.000000676 -0.035732760
2 1 0.004272993 0.000000993 0.002412248
3 1 0.004649509 -0.000001860 0.003698089
4 6 0.038513857 0.000011027 0.048865000
5 1 -0.002953092 -0.000000067 -0.002601763
6 6 0.011384679 0.000014691 -0.036079539
7 1 -0.000508825 0.007363085 0.006815579
8 1 -0.000499137 -0.007376031 0.006799914
9 6 -0.011931683 -0.000066332 0.035861343
10 1 0.000499459 -0.007374107 -0.006845156
11 1 0.000490671 0.007384522 -0.006834483
12 6 -0.039099190 0.000081678 -0.047674786
13 1 0.003394815 -0.000004560 0.002736108
14 6 0.042437712 -0.000038776 0.034646217
15 1 -0.004345275 0.000003450 -0.002437817
16 1 -0.004595060 0.000001611 -0.003628193
-------------------------------------------------------------------
Cartesian Forces: Max 0.048865000 RMS 0.018879138
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.043283752 RMS 0.009121870
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356
Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669
Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983
Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.47236998D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03410790 RMS(Int)= 0.00063365
Iteration 2 RMS(Cart)= 0.00144504 RMS(Int)= 0.00011051
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00011051
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.00241 0.00000 0.00623 0.00623 2.02824
R2 2.02201 0.00219 0.00000 0.00565 0.00565 2.02766
R3 2.56096 -0.04324 0.00000 -0.07805 -0.07805 2.48290
R4 2.02201 0.00260 0.00000 0.00672 0.00672 2.02873
R5 2.91018 -0.00589 0.00000 -0.01963 -0.01963 2.89054
R6 2.02201 0.00996 0.00000 0.02573 0.02573 2.04773
R7 2.02201 0.00996 0.00000 0.02573 0.02573 2.04774
R8 2.91018 0.00618 0.00000 0.02062 0.02062 2.93080
R9 2.02201 0.00998 0.00000 0.02580 0.02580 2.04781
R10 2.02201 0.00998 0.00000 0.02579 0.02579 2.04780
R11 2.91018 -0.00624 0.00000 -0.02080 -0.02080 2.88938
R12 2.02201 0.00274 0.00000 0.00707 0.00707 2.02908
R13 2.56096 -0.04328 0.00000 -0.07813 -0.07813 2.48283
R14 2.02201 0.00246 0.00000 0.00637 0.00637 2.02837
R15 2.02201 0.00214 0.00000 0.00554 0.00554 2.02755
A1 2.09241 -0.00660 0.00000 -0.03779 -0.03779 2.05463
A2 2.09836 0.00204 0.00000 0.01166 0.01166 2.11002
A3 2.09241 0.00457 0.00000 0.02613 0.02613 2.11854
A4 2.09836 -0.00493 0.00000 -0.01661 -0.01661 2.08174
A5 2.09241 0.01582 0.00000 0.06740 0.06740 2.15982
A6 2.09241 -0.01090 0.00000 -0.05079 -0.05079 2.04162
A7 1.91063 -0.00387 0.00000 -0.01253 -0.01281 1.89782
A8 1.91063 -0.00387 0.00000 -0.01250 -0.01278 1.89786
A9 1.91063 0.01321 0.00000 0.06311 0.06291 1.97354
A10 1.91063 0.00093 0.00000 -0.01837 -0.01873 1.89191
A11 1.91063 -0.00320 0.00000 -0.00986 -0.01005 1.90058
A12 1.91063 -0.00320 0.00000 -0.00985 -0.01004 1.90059
A13 1.91063 -0.00316 0.00000 -0.00964 -0.00983 1.90080
A14 1.91063 -0.00316 0.00000 -0.00964 -0.00984 1.90080
A15 1.91063 0.01311 0.00000 0.06265 0.06245 1.97308
A16 1.91063 0.00091 0.00000 -0.01848 -0.01882 1.89181
A17 1.91063 -0.00384 0.00000 -0.01242 -0.01270 1.89793
A18 1.91063 -0.00385 0.00000 -0.01247 -0.01275 1.89788
A19 2.09241 -0.01073 0.00000 -0.05072 -0.05072 2.04169
A20 2.09836 0.01459 0.00000 0.06216 0.06216 2.16052
A21 2.09241 -0.00386 0.00000 -0.01144 -0.01144 2.08098
A22 2.09836 0.00217 0.00000 0.01240 0.01240 2.11075
A23 2.09241 0.00443 0.00000 0.02533 0.02533 2.11774
A24 2.09241 -0.00659 0.00000 -0.03772 -0.03772 2.05469
D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159
D2 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004
D3 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002
D4 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154
D5 1.04700 -0.00180 0.00000 -0.01891 -0.01884 1.02817
D6 -1.04739 0.00180 0.00000 0.01892 0.01885 -1.02854
D7 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139
D8 -2.09459 -0.00180 0.00000 -0.01894 -0.01886 -2.11345
D9 2.09420 0.00180 0.00000 0.01889 0.01882 2.11302
D10 -0.00019 0.00000 0.00000 -0.00004 -0.00004 -0.00024
D11 1.04526 -0.00137 0.00000 -0.01678 -0.01678 1.02847
D12 -1.04914 0.00139 0.00000 0.01766 0.01766 -1.03147
D13 3.13965 0.00001 0.00000 0.00047 0.00047 3.14013
D14 3.13965 0.00001 0.00000 0.00048 0.00048 3.14013
D15 1.04526 0.00278 0.00000 0.03492 0.03493 1.08018
D16 -1.04914 0.00140 0.00000 0.01773 0.01773 -1.03140
D17 -1.04914 -0.00277 0.00000 -0.03409 -0.03410 -1.08324
D18 3.13965 0.00000 0.00000 0.00035 0.00035 3.14000
D19 1.04526 -0.00138 0.00000 -0.01684 -0.01684 1.02842
D20 -0.00064 0.00000 0.00000 -0.00010 -0.00010 -0.00074
D21 3.14095 0.00000 0.00000 -0.00006 -0.00006 3.14089
D22 2.09375 0.00180 0.00000 0.01885 0.01878 2.11254
D23 -1.04784 0.00180 0.00000 0.01889 0.01882 -1.02902
D24 -2.09504 -0.00180 0.00000 -0.01902 -0.01895 -2.11398
D25 1.04656 -0.00180 0.00000 -0.01898 -0.01891 1.02765
D26 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006
D27 3.14159 0.00000 0.00000 -0.00007 -0.00007 3.14152
D28 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158
D29 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003
Item Value Threshold Converged?
Maximum Force 0.043284 0.000450 NO
RMS Force 0.009122 0.000300 NO
Maximum Displacement 0.116716 0.001800 NO
RMS Displacement 0.033119 0.001200 NO
Predicted change in Energy=-7.736453D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.017741 0.000199 -0.008304
2 1 0 0.061764 0.000096 1.064091
3 1 0 0.946303 0.000377 -0.545970
4 6 0 -1.136448 0.000088 -0.636135
5 1 0 -1.150138 0.000202 -1.709605
6 6 0 -2.490666 -0.000234 0.075061
7 1 0 -2.552605 0.878449 0.706172
8 1 0 -2.552495 -0.879294 0.705658
9 6 0 -3.692238 -0.000010 -0.905526
10 1 0 -3.629690 -0.877883 -1.537767
11 1 0 -3.631478 0.879854 -1.535163
12 6 0 -5.045584 -0.002397 -0.193999
13 1 0 -5.031470 -0.004656 0.879646
14 6 0 -6.200465 -0.001870 -0.820475
15 1 0 -6.246520 0.000380 -1.892853
16 1 0 -7.127920 -0.003679 -0.281026
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073298 0.000000
3 H 1.072992 1.837037 0.000000
4 C 1.313896 2.080018 2.084702 0.000000
5 H 2.063580 3.026894 2.397730 1.073557 0.000000
6 C 2.509792 2.737348 3.492626 1.529610 2.232050
7 H 2.808643 2.781103 3.818537 2.139814 2.928175
8 H 2.808801 2.781394 3.818637 2.139839 2.928074
9 C 3.816929 4.239330 4.652456 2.569948 2.666236
10 H 4.051423 4.600797 4.763897 2.792853 2.636046
11 H 4.052392 4.601100 4.765297 2.794175 2.638421
12 C 5.066730 5.260019 6.002217 3.934061 4.179901
13 H 5.126696 5.096574 6.145419 4.179571 4.665724
14 C 6.271021 6.539656 7.152038 5.067372 5.127998
15 H 6.541596 6.966918 7.317841 5.262335 5.099675
16 H 7.150864 7.314431 8.078569 6.001987 6.146115
6 7 8 9 10
6 C 0.000000
7 H 1.083615 0.000000
8 H 1.083615 1.757743 0.000000
9 C 1.550912 2.160561 2.160572 0.000000
10 H 2.160754 3.046321 2.488635 1.083652 0.000000
11 H 2.160747 2.487479 3.046323 1.083649 1.757739
12 C 2.569048 2.793053 2.791743 1.528994 2.139380
13 H 2.665157 2.637184 2.634498 2.231682 2.927695
14 C 3.816359 4.051234 4.050511 2.509669 2.809055
15 H 4.240179 4.601189 4.601294 2.738461 2.783026
16 H 4.650907 4.763005 4.761802 3.491980 3.818539
11 12 13 14 15
11 H 0.000000
12 C 2.139342 0.000000
13 H 2.928078 1.073741 0.000000
14 C 2.808543 1.313857 2.063243 0.000000
15 H 2.782060 2.080470 3.027065 1.073368 0.000000
16 H 3.818193 2.084153 2.396302 1.072931 1.837082
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.133077 -0.123684 -0.000198
2 1 0 3.273911 -1.187702 0.000802
3 1 0 4.009205 0.495760 -0.001032
4 6 0 1.926835 0.397183 -0.000406
5 1 0 1.816113 1.465015 -0.001411
6 6 0 0.642491 -0.433578 0.000673
7 1 0 0.638227 -1.066748 0.880046
8 1 0 0.637608 -1.068138 -0.877696
9 6 0 -0.642845 0.434316 0.000452
10 1 0 -0.638076 1.068668 -0.878113
11 1 0 -0.638939 1.067824 0.879626
12 6 0 -1.926292 -0.396698 -0.000534
13 1 0 -1.815131 -1.464669 -0.001675
14 6 0 -3.133100 0.122758 -0.000103
15 1 0 -3.275955 1.186577 0.001046
16 1 0 -4.007964 -0.498364 -0.000898
---------------------------------------------------------------------
Rotational constants (GHZ): 21.0258526 1.2634688 1.2096147
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 210.6271407602 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.684864434 A.U. after 10 cycles
Convg = 0.7131D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000520428 -0.000000004 -0.000650178
2 1 0.003126976 0.000000519 0.001245290
3 1 0.000913849 0.000000631 0.001816797
4 6 -0.006413551 0.000001833 0.001230200
5 1 -0.001662446 -0.000000780 -0.002047022
6 6 0.000497305 0.000007131 -0.006355046
7 1 -0.000937173 -0.000049843 0.001972947
8 1 -0.000927530 0.000038900 0.001962099
9 6 -0.000271112 -0.000005020 0.006189546
10 1 0.000952775 0.000055984 -0.001947198
11 1 0.000962883 -0.000059138 -0.001960721
12 6 0.006185853 0.000010477 -0.000963151
13 1 0.001698275 -0.000005493 0.001924426
14 6 0.000470869 0.000000515 0.000600529
15 1 -0.003077556 0.000000882 -0.001176752
16 1 -0.000998989 0.000003405 -0.001841766
-------------------------------------------------------------------
Cartesian Forces: Max 0.006413551 RMS 0.002166739
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005110419 RMS 0.001886356
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 9.57D-01 RLast= 2.25D-01 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01240
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03947
Eigenvalues --- 0.03949 0.05280 0.05317 0.09247 0.09273
Eigenvalues --- 0.12788 0.12791 0.14761 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16046 0.21024 0.22000
Eigenvalues --- 0.22022 0.24063 0.28039 0.28519 0.29154
Eigenvalues --- 0.36557 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37402
Eigenvalues --- 0.53930 0.602061000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.00817883D-03.
Quartic linear search produced a step of -0.00994.
Iteration 1 RMS(Cart)= 0.02007335 RMS(Int)= 0.00016767
Iteration 2 RMS(Cart)= 0.00018492 RMS(Int)= 0.00001760
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001760
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02824 0.00137 -0.00006 0.00410 0.00404 2.03228
R2 2.02766 -0.00012 -0.00006 0.00011 0.00005 2.02771
R3 2.48290 0.00424 0.00078 0.00196 0.00273 2.48564
R4 2.02873 0.00207 -0.00007 0.00598 0.00592 2.03465
R5 2.89054 -0.00477 0.00020 -0.01798 -0.01778 2.87276
R6 2.04773 0.00116 -0.00026 0.00500 0.00475 2.05248
R7 2.04774 0.00116 -0.00026 0.00500 0.00475 2.05249
R8 2.93080 -0.00511 -0.00020 -0.01613 -0.01633 2.91447
R9 2.04781 0.00115 -0.00026 0.00496 0.00471 2.05251
R10 2.04780 0.00115 -0.00026 0.00496 0.00471 2.05250
R11 2.88938 -0.00446 0.00021 -0.01699 -0.01679 2.87259
R12 2.02908 0.00195 -0.00007 0.00569 0.00562 2.03469
R13 2.48283 0.00432 0.00078 0.00210 0.00287 2.48570
R14 2.02837 0.00131 -0.00006 0.00394 0.00388 2.03225
R15 2.02755 -0.00006 -0.00006 0.00025 0.00019 2.02774
A1 2.05463 -0.00345 0.00038 -0.02405 -0.02368 2.03095
A2 2.11002 0.00278 -0.00012 0.01799 0.01787 2.12789
A3 2.11854 0.00067 -0.00026 0.00607 0.00581 2.12435
A4 2.08174 0.00076 0.00017 0.00494 0.00511 2.08685
A5 2.15982 0.00180 -0.00067 0.01310 0.01243 2.17225
A6 2.04162 -0.00256 0.00050 -0.01804 -0.01753 2.02409
A7 1.89782 0.00190 0.00013 0.01176 0.01189 1.90971
A8 1.89786 0.00190 0.00013 0.01173 0.01185 1.90971
A9 1.97354 -0.00422 -0.00063 -0.01207 -0.01266 1.96088
A10 1.89191 -0.00149 0.00019 -0.01520 -0.01506 1.87685
A11 1.90058 0.00098 0.00010 0.00167 0.00181 1.90239
A12 1.90059 0.00098 0.00010 0.00167 0.00181 1.90240
A13 1.90080 0.00094 0.00010 0.00140 0.00154 1.90234
A14 1.90080 0.00093 0.00010 0.00140 0.00154 1.90234
A15 1.97308 -0.00413 -0.00062 -0.01168 -0.01226 1.96082
A16 1.89181 -0.00148 0.00019 -0.01527 -0.01512 1.87669
A17 1.89793 0.00189 0.00013 0.01182 0.01194 1.90987
A18 1.89788 0.00190 0.00013 0.01187 0.01199 1.90988
A19 2.04169 -0.00256 0.00050 -0.01809 -0.01759 2.02410
A20 2.16052 0.00172 -0.00062 0.01236 0.01174 2.17226
A21 2.08098 0.00084 0.00011 0.00573 0.00585 2.08682
A22 2.11075 0.00267 -0.00012 0.01737 0.01725 2.12800
A23 2.11774 0.00079 -0.00025 0.00674 0.00649 2.12423
A24 2.05469 -0.00346 0.00037 -0.02411 -0.02374 2.03095
D1 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157
D2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003
D3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002
D4 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157
D5 1.02817 0.00018 0.00019 -0.00267 -0.00244 1.02572
D6 -1.02854 -0.00018 -0.00019 0.00231 0.00208 -1.02646
D7 3.14139 0.00000 0.00000 -0.00017 -0.00017 3.14122
D8 -2.11345 0.00018 0.00019 -0.00264 -0.00242 -2.11588
D9 2.11302 -0.00018 -0.00019 0.00233 0.00211 2.11513
D10 -0.00024 0.00000 0.00000 -0.00014 -0.00014 -0.00038
D11 1.02847 -0.00035 0.00017 -0.00697 -0.00681 1.02167
D12 -1.03147 0.00036 -0.00018 0.00977 0.00959 -1.02188
D13 3.14013 0.00000 0.00000 0.00136 0.00136 3.14149
D14 3.14013 -0.00001 0.00000 0.00123 0.00122 3.14135
D15 1.08018 0.00070 -0.00035 0.01796 0.01762 1.09781
D16 -1.03140 0.00034 -0.00018 0.00956 0.00939 -1.02202
D17 -1.08324 -0.00069 0.00034 -0.01512 -0.01479 -1.09802
D18 3.14000 0.00002 0.00000 0.00162 0.00161 -3.14157
D19 1.02842 -0.00033 0.00017 -0.00679 -0.00662 1.02179
D20 -0.00074 0.00000 0.00000 -0.00049 -0.00049 -0.00123
D21 3.14089 0.00000 0.00000 -0.00049 -0.00049 3.14040
D22 2.11254 -0.00019 -0.00019 0.00196 0.00174 2.11427
D23 -1.02902 -0.00019 -0.00019 0.00196 0.00174 -1.02728
D24 -2.11398 0.00018 0.00019 -0.00297 -0.00275 -2.11674
D25 1.02765 0.00018 0.00019 -0.00297 -0.00275 1.02490
D26 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008
D27 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152
D28 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156
D29 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003
Item Value Threshold Converged?
Maximum Force 0.005110 0.000450 NO
RMS Force 0.001886 0.000300 NO
Maximum Displacement 0.067383 0.001800 NO
RMS Displacement 0.020094 0.001200 NO
Predicted change in Energy=-5.070827D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.008534 0.000845 -0.009746
2 1 0 0.084252 0.000458 1.063022
3 1 0 0.934007 0.001717 -0.552762
4 6 0 -1.154118 0.000291 -0.624861
5 1 0 -1.185795 0.000734 -1.701083
6 6 0 -2.500613 -0.000973 0.080799
7 1 0 -2.574536 0.874600 0.719217
8 1 0 -2.573591 -0.877602 0.717879
9 6 0 -3.682199 -0.000844 -0.910388
10 1 0 -3.608092 -0.876318 -1.548949
11 1 0 -3.609149 0.875800 -1.547456
12 6 0 -5.028572 -0.002259 -0.204688
13 1 0 -4.996841 -0.004348 0.871556
14 6 0 -6.191299 -0.001147 -0.819733
15 1 0 -6.267213 0.000964 -1.892469
16 1 0 -7.116682 -0.002295 -0.276534
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075437 0.000000
3 H 1.073018 1.825608 0.000000
4 C 1.315343 2.093445 2.089370 0.000000
5 H 2.070518 3.041924 2.410851 1.076689 0.000000
6 C 2.510781 2.765193 3.492567 1.520199 2.214464
7 H 2.822602 2.819837 3.832718 2.142089 2.924054
8 H 2.822848 2.820326 3.832880 2.142090 2.923838
9 C 3.799035 4.252117 4.630039 2.544154 2.618632
10 H 4.027225 4.607009 4.732230 2.764845 2.580676
11 H 4.027124 4.606738 4.732198 2.764937 2.581082
12 C 5.040878 5.267643 5.972731 3.897171 4.123850
13 H 5.082371 5.084702 6.099482 4.123809 4.598105
14 C 6.252520 6.551894 7.130306 5.040949 5.082504
15 H 6.552072 7.005429 7.324779 5.267881 5.085021
16 H 7.130209 7.324471 8.055427 5.972730 6.099571
6 7 8 9 10
6 C 0.000000
7 H 1.086126 0.000000
8 H 1.086129 1.752203 0.000000
9 C 1.542270 2.156138 2.156147 0.000000
10 H 2.156111 3.046068 2.491728 1.086143 0.000000
11 H 2.156107 2.491633 3.046071 1.086139 1.752119
12 C 2.544029 2.764919 2.764831 1.520110 2.142144
13 H 2.618485 2.581341 2.580375 2.214412 2.923662
14 C 3.798963 4.026944 4.027436 2.510738 2.823232
15 H 4.252184 4.606518 4.607456 2.765282 2.821091
16 H 4.629879 4.731972 4.732304 3.492485 3.833166
11 12 13 14 15
11 H 0.000000
12 C 2.142143 0.000000
13 H 2.924375 1.076714 0.000000
14 C 2.822431 1.315377 2.070556 0.000000
15 H 2.819517 2.093525 3.041991 1.075421 0.000000
16 H 3.832634 2.089346 2.410776 1.073033 1.825611
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.124083 -0.116533 -0.000441
2 1 0 -3.298711 -1.177697 -0.001171
3 1 0 -3.995358 0.509764 -0.000278
4 6 0 -1.909516 0.388395 0.000209
5 1 0 -1.778422 1.457073 0.000909
6 6 0 -0.634070 -0.438794 0.000058
7 1 0 -0.619858 -1.080335 -0.876238
8 1 0 -0.620000 -1.080872 0.875965
9 6 0 0.634137 0.438843 0.000420
10 1 0 0.619754 1.080543 0.876616
11 1 0 0.619993 1.080916 -0.875503
12 6 0 1.909459 -0.388375 0.000420
13 1 0 1.778309 -1.457072 0.001365
14 6 0 3.124094 0.116478 -0.000597
15 1 0 3.298912 1.177595 -0.001591
16 1 0 3.995262 -0.509993 -0.000484
---------------------------------------------------------------------
Rotational constants (GHZ): 21.0886382 1.2745137 1.2198288
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.1429484691 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.685385913 A.U. after 12 cycles
Convg = 0.3442D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000597407 0.000001984 0.000102891
2 1 0.000173437 -0.000000198 -0.000214679
3 1 0.000244564 0.000000207 0.000075524
4 6 -0.001215576 -0.000000444 -0.000074028
5 1 0.000410696 -0.000001956 0.000195113
6 6 0.000431707 0.000004734 -0.000410447
7 1 -0.000148629 -0.000403333 0.000135028
8 1 -0.000149029 0.000400448 0.000132546
9 6 -0.000356678 0.000004297 0.000381034
10 1 0.000132863 0.000395456 -0.000116002
11 1 0.000131597 -0.000400659 -0.000122532
12 6 0.001145117 0.000000369 0.000058377
13 1 -0.000412151 -0.000004568 -0.000215576
14 6 -0.000579583 0.000003890 -0.000046243
15 1 -0.000164954 -0.000000178 0.000205962
16 1 -0.000240787 -0.000000049 -0.000086969
-------------------------------------------------------------------
Cartesian Forces: Max 0.001215576 RMS 0.000341995
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000880578 RMS 0.000250851
Search for a local minimum.
Step number 3 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 1.03D+00 RLast= 7.78D-02 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01254
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03982
Eigenvalues --- 0.03982 0.05013 0.05324 0.09140 0.09147
Eigenvalues --- 0.12734 0.12735 0.14430 0.16000 0.16000
Eigenvalues --- 0.16000 0.16035 0.16417 0.20378 0.21971
Eigenvalues --- 0.22000 0.24190 0.28379 0.28519 0.30249
Eigenvalues --- 0.37034 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37593
Eigenvalues --- 0.53930 0.595251000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.17076652D-05.
Quartic linear search produced a step of 0.02828.
Iteration 1 RMS(Cart)= 0.00311285 RMS(Int)= 0.00000308
Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000064
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03228 -0.00020 0.00011 -0.00057 -0.00046 2.03182
R2 2.02771 0.00017 0.00000 0.00049 0.00049 2.02820
R3 2.48564 0.00088 0.00008 0.00150 0.00158 2.48721
R4 2.03465 -0.00021 0.00017 -0.00060 -0.00043 2.03421
R5 2.87276 0.00015 -0.00050 0.00061 0.00011 2.87287
R6 2.05248 -0.00024 0.00013 -0.00063 -0.00050 2.05198
R7 2.05249 -0.00024 0.00013 -0.00063 -0.00050 2.05199
R8 2.91447 0.00023 -0.00046 0.00098 0.00051 2.91498
R9 2.05251 -0.00024 0.00013 -0.00065 -0.00051 2.05200
R10 2.05250 -0.00024 0.00013 -0.00065 -0.00052 2.05199
R11 2.87259 0.00018 -0.00047 0.00074 0.00026 2.87286
R12 2.03469 -0.00023 0.00016 -0.00065 -0.00049 2.03420
R13 2.48570 0.00084 0.00008 0.00141 0.00150 2.48720
R14 2.03225 -0.00019 0.00011 -0.00055 -0.00044 2.03181
R15 2.02774 0.00016 0.00001 0.00046 0.00047 2.02821
A1 2.03095 -0.00026 -0.00067 -0.00154 -0.00221 2.02873
A2 2.12789 0.00013 0.00051 0.00071 0.00122 2.12910
A3 2.12435 0.00013 0.00016 0.00083 0.00100 2.12535
A4 2.08685 -0.00069 0.00014 -0.00404 -0.00390 2.08295
A5 2.17225 0.00056 0.00035 0.00269 0.00304 2.17529
A6 2.02409 0.00013 -0.00050 0.00135 0.00085 2.02494
A7 1.90971 0.00010 0.00034 0.00147 0.00181 1.91152
A8 1.90971 0.00009 0.00034 0.00146 0.00179 1.91150
A9 1.96088 0.00008 -0.00036 0.00150 0.00114 1.96203
A10 1.87685 -0.00020 -0.00043 -0.00390 -0.00433 1.87252
A11 1.90239 -0.00005 0.00005 -0.00039 -0.00034 1.90205
A12 1.90240 -0.00005 0.00005 -0.00041 -0.00036 1.90205
A13 1.90234 -0.00005 0.00004 -0.00035 -0.00031 1.90203
A14 1.90234 -0.00004 0.00004 -0.00033 -0.00029 1.90205
A15 1.96082 0.00011 -0.00035 0.00158 0.00123 1.96205
A16 1.87669 -0.00018 -0.00043 -0.00376 -0.00419 1.87250
A17 1.90987 0.00008 0.00034 0.00129 0.00163 1.91150
A18 1.90988 0.00008 0.00034 0.00131 0.00165 1.91153
A19 2.02410 0.00013 -0.00050 0.00134 0.00084 2.02494
A20 2.17226 0.00057 0.00033 0.00272 0.00305 2.17531
A21 2.08682 -0.00070 0.00017 -0.00406 -0.00389 2.08293
A22 2.12800 0.00011 0.00049 0.00060 0.00109 2.12909
A23 2.12423 0.00014 0.00018 0.00094 0.00112 2.12535
A24 2.03095 -0.00025 -0.00067 -0.00154 -0.00221 2.02874
D1 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159
D2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003
D3 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000
D4 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156
D5 1.02572 -0.00006 -0.00007 -0.00191 -0.00198 1.02375
D6 -1.02646 0.00006 0.00006 0.00111 0.00117 -1.02529
D7 3.14122 0.00000 0.00000 -0.00038 -0.00039 3.14083
D8 -2.11588 -0.00006 -0.00007 -0.00193 -0.00200 -2.11787
D9 2.11513 0.00006 0.00006 0.00109 0.00115 2.11628
D10 -0.00038 0.00000 0.00000 -0.00041 -0.00041 -0.00079
D11 1.02167 -0.00014 -0.00019 -0.00237 -0.00256 1.01911
D12 -1.02188 0.00014 0.00027 0.00252 0.00279 -1.01909
D13 3.14149 0.00000 0.00004 0.00006 0.00010 3.14158
D14 3.14135 0.00001 0.00003 0.00021 0.00025 -3.14159
D15 1.09781 0.00028 0.00050 0.00510 0.00559 1.10340
D16 -1.02202 0.00014 0.00027 0.00264 0.00290 -1.01912
D17 -1.09802 -0.00028 -0.00042 -0.00491 -0.00533 -1.10335
D18 -3.14157 -0.00001 0.00005 -0.00003 0.00002 -3.14155
D19 1.02179 -0.00014 -0.00019 -0.00249 -0.00268 1.01912
D20 -0.00123 0.00000 -0.00001 -0.00122 -0.00124 -0.00247
D21 3.14040 0.00000 -0.00001 -0.00120 -0.00121 3.13919
D22 2.11427 0.00006 0.00005 0.00027 0.00032 2.11460
D23 -1.02728 0.00006 0.00005 0.00030 0.00034 -1.02693
D24 -2.11674 -0.00007 -0.00008 -0.00276 -0.00284 -2.11957
D25 1.02490 -0.00007 -0.00008 -0.00274 -0.00281 1.02208
D26 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010
D27 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14150
D28 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156
D29 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002
Item Value Threshold Converged?
Maximum Force 0.000881 0.000450 NO
RMS Force 0.000251 0.000300 YES
Maximum Displacement 0.011781 0.001800 NO
RMS Displacement 0.003113 0.001200 NO
Predicted change in Energy=-1.129636D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.011439 0.001352 -0.009934
2 1 0 0.090486 0.001514 1.062351
3 1 0 0.936643 0.002232 -0.553920
4 6 0 -1.153120 0.000140 -0.623222
5 1 0 -1.182647 0.000028 -1.699277
6 6 0 -2.500470 -0.001189 0.080931
7 1 0 -2.576366 0.872850 0.720771
8 1 0 -2.575199 -0.876144 0.719660
9 6 0 -3.682269 -0.001352 -0.910424
10 1 0 -3.606357 -0.875408 -1.550253
11 1 0 -3.607519 0.873579 -1.549183
12 6 0 -5.029631 -0.002698 -0.206311
13 1 0 -5.000133 -0.005747 0.869732
14 6 0 -6.194177 -0.000484 -0.819604
15 1 0 -6.273197 0.002604 -1.891880
16 1 0 -7.119391 -0.001657 -0.275630
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075194 0.000000
3 H 1.073278 1.824367 0.000000
4 C 1.316177 2.094687 2.090913 0.000000
5 H 2.068750 3.040964 2.408991 1.076460 0.000000
6 C 2.513553 2.770604 3.495253 1.520258 2.214904
7 H 2.826689 2.826305 3.837192 2.143261 2.925902
8 H 2.827190 2.827295 3.837523 2.143249 2.925429
9 C 3.801890 4.257409 4.632651 2.545404 2.621145
10 H 4.028615 4.611002 4.733052 2.764841 2.581273
11 H 4.028266 4.610407 4.732780 2.764846 2.581787
12 C 5.044895 5.274952 5.976394 3.898866 4.126529
13 H 5.088194 5.094267 6.105094 4.126556 4.601418
14 C 6.258214 6.560392 7.135768 5.044881 5.088149
15 H 6.560364 7.015978 7.332935 5.274911 5.094193
16 H 7.135779 7.332976 8.060841 5.976388 6.105056
6 7 8 9 10
6 C 0.000000
7 H 1.085864 0.000000
8 H 1.085866 1.748995 0.000000
9 C 1.542541 2.155933 2.155932 0.000000
10 H 2.155923 3.045462 2.493149 1.085872 0.000000
11 H 2.155933 2.493184 3.045466 1.085866 1.748988
12 C 2.545420 2.764883 2.764881 1.520250 2.143247
13 H 2.621173 2.582397 2.580779 2.214892 2.924936
14 C 3.801899 4.027906 4.029034 2.513549 2.827746
15 H 4.257401 4.609754 4.611673 2.770592 2.828365
16 H 4.632663 4.732511 4.733394 3.495250 3.837905
11 12 13 14 15
11 H 0.000000
12 C 2.143261 0.000000
13 H 2.926387 1.076452 0.000000
14 C 2.826140 1.316169 2.068725 0.000000
15 H 2.825221 2.094666 3.040931 1.075188 0.000000
16 H 3.836825 2.090910 2.408968 1.073281 1.824371
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.126957 0.115991 -0.000964
2 1 0 3.304882 1.176360 -0.002325
3 1 0 3.997858 -0.511270 -0.000756
4 6 0 1.910647 -0.386910 0.000378
5 1 0 1.781681 -1.455616 0.001718
6 6 0 0.634231 0.438891 0.000225
7 1 0 0.618204 1.081962 -0.874591
8 1 0 0.618584 1.082841 0.874404
9 6 0 -0.634227 -0.438861 0.000945
10 1 0 -0.618182 -1.081922 0.875778
11 1 0 -0.618562 -1.082842 -0.873210
12 6 0 -1.910658 0.386902 0.000809
13 1 0 -1.781724 1.455603 0.002629
14 6 0 -3.126955 -0.116009 -0.001275
15 1 0 -3.304851 -1.176376 -0.003164
16 1 0 -3.997867 0.511241 -0.001190
---------------------------------------------------------------------
Rotational constants (GHZ): 21.1211870 1.2723713 1.2179092
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.0499106921 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.685395428 A.U. after 13 cycles
Convg = 0.3190D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000245209 0.000001538 -0.000018251
2 1 -0.000015486 0.000001251 0.000006617
3 1 -0.000076129 -0.000000740 -0.000065550
4 6 -0.000082967 -0.000000160 0.000153113
5 1 0.000062742 -0.000002436 -0.000020550
6 6 0.000162316 0.000006925 0.000116741
7 1 0.000044644 0.000041558 -0.000017719
8 1 0.000043391 -0.000046039 -0.000019936
9 6 -0.000160021 0.000008156 -0.000124734
10 1 -0.000042143 -0.000048609 0.000024629
11 1 -0.000047775 0.000037488 0.000017266
12 6 0.000089661 0.000003093 -0.000146105
13 1 -0.000060829 -0.000008602 0.000026905
14 6 0.000236735 0.000006391 0.000014939
15 1 0.000012800 0.000002649 -0.000011203
16 1 0.000078270 -0.000002464 0.000063839
-------------------------------------------------------------------
Cartesian Forces: Max 0.000245209 RMS 0.000079668
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000342090 RMS 0.000093569
Search for a local minimum.
Step number 4 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3 4
Trust test= 8.42D-01 RLast= 1.56D-02 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00236 0.00237 0.00237 0.01251 0.01251
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03965
Eigenvalues --- 0.03965 0.05237 0.05321 0.09160 0.09241
Eigenvalues --- 0.12747 0.12747 0.13950 0.15566 0.16000
Eigenvalues --- 0.16000 0.16001 0.16303 0.19861 0.21962
Eigenvalues --- 0.22001 0.24341 0.28516 0.28826 0.32465
Eigenvalues --- 0.36996 0.37227 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37298 0.38305
Eigenvalues --- 0.53932 0.635681000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.34121123D-06.
Quartic linear search produced a step of -0.13453.
Iteration 1 RMS(Cart)= 0.00141493 RMS(Int)= 0.00000081
Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000008
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03182 0.00001 0.00006 -0.00008 -0.00002 2.03180
R2 2.02820 -0.00003 -0.00007 0.00002 -0.00005 2.02816
R3 2.48721 -0.00033 -0.00021 -0.00025 -0.00047 2.48675
R4 2.03421 0.00002 0.00006 -0.00005 0.00001 2.03423
R5 2.87287 -0.00034 -0.00002 -0.00101 -0.00102 2.87185
R6 2.05198 0.00002 0.00007 -0.00005 0.00002 2.05200
R7 2.05199 0.00002 0.00007 -0.00004 0.00002 2.05201
R8 2.91498 0.00000 -0.00007 0.00014 0.00007 2.91505
R9 2.05200 0.00002 0.00007 -0.00005 0.00002 2.05202
R10 2.05199 0.00002 0.00007 -0.00006 0.00001 2.05200
R11 2.87286 -0.00034 -0.00004 -0.00097 -0.00101 2.87185
R12 2.03420 0.00003 0.00007 -0.00004 0.00002 2.03422
R13 2.48720 -0.00032 -0.00020 -0.00025 -0.00045 2.48675
R14 2.03181 0.00001 0.00006 -0.00006 -0.00001 2.03181
R15 2.02821 -0.00004 -0.00006 0.00001 -0.00005 2.02815
A1 2.02873 0.00008 0.00030 0.00000 0.00029 2.02903
A2 2.12910 0.00004 -0.00016 0.00045 0.00029 2.12939
A3 2.12535 -0.00012 -0.00013 -0.00045 -0.00058 2.12477
A4 2.08295 -0.00002 0.00052 -0.00095 -0.00043 2.08252
A5 2.17529 -0.00008 -0.00041 0.00027 -0.00014 2.17515
A6 2.02494 0.00011 -0.00011 0.00069 0.00057 2.02552
A7 1.91152 0.00001 -0.00024 0.00013 -0.00012 1.91140
A8 1.91150 0.00001 -0.00024 0.00011 -0.00013 1.91137
A9 1.96203 -0.00013 -0.00015 -0.00039 -0.00055 1.96148
A10 1.87252 0.00001 0.00058 -0.00031 0.00027 1.87279
A11 1.90205 0.00006 0.00005 0.00024 0.00028 1.90233
A12 1.90205 0.00006 0.00005 0.00023 0.00028 1.90232
A13 1.90203 0.00006 0.00004 0.00024 0.00028 1.90231
A14 1.90205 0.00006 0.00004 0.00026 0.00030 1.90235
A15 1.96205 -0.00013 -0.00017 -0.00040 -0.00057 1.96149
A16 1.87250 0.00001 0.00056 -0.00027 0.00030 1.87280
A17 1.91150 0.00001 -0.00022 0.00008 -0.00014 1.91136
A18 1.91153 0.00001 -0.00022 0.00010 -0.00013 1.91140
A19 2.02494 0.00011 -0.00011 0.00068 0.00057 2.02551
A20 2.17531 -0.00009 -0.00041 0.00025 -0.00016 2.17515
A21 2.08293 -0.00002 0.00052 -0.00094 -0.00041 2.08252
A22 2.12909 0.00005 -0.00015 0.00044 0.00030 2.12939
A23 2.12535 -0.00012 -0.00015 -0.00043 -0.00058 2.12477
A24 2.02874 0.00007 0.00030 -0.00001 0.00028 2.02903
D1 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156
D2 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007
D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002
D4 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154
D5 1.02375 0.00001 0.00027 -0.00092 -0.00066 1.02309
D6 -1.02529 -0.00001 -0.00016 -0.00069 -0.00084 -1.02613
D7 3.14083 0.00000 0.00005 -0.00079 -0.00074 3.14009
D8 -2.11787 0.00001 0.00027 -0.00093 -0.00067 -2.11854
D9 2.11628 -0.00001 -0.00015 -0.00070 -0.00085 2.11542
D10 -0.00079 0.00000 0.00006 -0.00081 -0.00075 -0.00154
D11 1.01911 0.00004 0.00034 -0.00001 0.00034 1.01945
D12 -1.01909 -0.00004 -0.00038 0.00003 -0.00034 -1.01943
D13 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156
D14 -3.14159 0.00000 -0.00003 0.00006 0.00003 -3.14156
D15 1.10340 -0.00007 -0.00075 0.00010 -0.00065 1.10275
D16 -1.01912 -0.00004 -0.00039 0.00006 -0.00033 -1.01944
D17 -1.10335 0.00007 0.00072 -0.00005 0.00067 -1.10268
D18 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156
D19 1.01912 0.00003 0.00036 -0.00005 0.00031 1.01943
D20 -0.00247 -0.00001 0.00017 -0.00240 -0.00223 -0.00470
D21 3.13919 0.00000 0.00016 -0.00232 -0.00216 3.13703
D22 2.11460 -0.00002 -0.00004 -0.00231 -0.00235 2.11224
D23 -1.02693 -0.00002 -0.00005 -0.00224 -0.00228 -1.02922
D24 -2.11957 0.00000 0.00038 -0.00253 -0.00215 -2.12172
D25 1.02208 0.00000 0.00038 -0.00246 -0.00208 1.02000
D26 -0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00021
D27 3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14140
D28 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152
D29 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005
Item Value Threshold Converged?
Maximum Force 0.000342 0.000450 YES
RMS Force 0.000094 0.000300 YES
Maximum Displacement 0.005697 0.001800 NO
RMS Displacement 0.001415 0.001200 NO
Predicted change in Energy=-9.062517D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.010467 0.002196 -0.009858
2 1 0 0.089857 0.003490 1.062391
3 1 0 0.935315 0.002977 -0.554401
4 6 0 -1.153893 -0.000199 -0.622991
5 1 0 -1.182993 -0.001394 -1.699064
6 6 0 -2.500638 -0.001503 0.081151
7 1 0 -2.576476 0.872823 0.720621
8 1 0 -2.575035 -0.876365 0.720068
9 6 0 -3.682097 -0.002172 -0.910666
10 1 0 -3.606255 -0.876534 -1.550104
11 1 0 -3.607708 0.872658 -1.549613
12 6 0 -5.028849 -0.003521 -0.206538
13 1 0 -4.999757 -0.008384 0.869523
14 6 0 -6.193205 0.000648 -0.819669
15 1 0 -6.272582 0.005619 -1.891909
16 1 0 -7.118059 -0.000717 -0.275138
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075185 0.000000
3 H 1.073254 1.824505 0.000000
4 C 1.315930 2.094622 2.090336 0.000000
5 H 2.068279 3.040692 2.407800 1.076467 0.000000
6 C 2.512756 2.770112 3.494242 1.519717 2.214803
7 H 2.825573 2.825221 3.836012 2.142709 2.925906
8 H 2.826567 2.827185 3.836675 2.142690 2.924988
9 C 3.800855 4.256832 4.631139 2.544519 2.620514
10 H 4.028052 4.610945 4.731894 2.764341 2.580747
11 H 4.027374 4.609773 4.731369 2.764365 2.581771
12 C 5.043156 5.273650 5.974304 3.897272 4.125318
13 H 5.086822 5.093280 6.103505 4.125328 4.600584
14 C 6.256304 6.558888 7.133454 5.043148 5.086802
15 H 6.558874 7.014878 7.330942 5.273629 5.093245
16 H 7.133460 7.330965 8.058216 5.974301 6.103488
6 7 8 9 10
6 C 0.000000
7 H 1.085873 0.000000
8 H 1.085879 1.749189 0.000000
9 C 1.542578 2.156180 2.156175 0.000000
10 H 2.156168 3.045798 2.493411 1.085883 0.000000
11 H 2.156189 2.493472 3.045808 1.085870 1.749192
12 C 2.544527 2.764369 2.764355 1.519717 2.142685
13 H 2.620529 2.582826 2.579729 2.214800 2.924060
14 C 3.800859 4.026650 4.028783 2.512758 2.827595
15 H 4.256826 4.608530 4.612176 2.770110 2.829191
16 H 4.631146 4.730812 4.732469 3.494243 3.837364
11 12 13 14 15
11 H 0.000000
12 C 2.142704 0.000000
13 H 2.926816 1.076465 0.000000
14 C 2.824538 1.315930 2.068277 0.000000
15 H 2.823203 2.094619 3.040688 1.075186 0.000000
16 H 3.835314 2.090337 2.407802 1.073253 1.824506
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 3.126004 0.115916 -0.001851
2 1 0 3.304349 1.176203 -0.004492
3 1 0 3.996451 -0.511933 -0.001454
4 6 0 1.909868 -0.386754 0.000740
5 1 0 1.781242 -1.455505 0.003313
6 6 0 0.634116 0.439078 0.000444
7 1 0 0.618164 1.081655 -0.874748
8 1 0 0.618865 1.083308 0.874440
9 6 0 -0.634113 -0.439067 0.001791
10 1 0 -0.618153 -1.081612 0.877018
11 1 0 -0.618872 -1.083325 -0.872173
12 6 0 -1.909873 0.386752 0.001538
13 1 0 -1.781259 1.455501 0.005024
14 6 0 -3.126002 -0.115925 -0.002433
15 1 0 -3.304331 -1.176212 -0.006058
16 1 0 -3.996456 0.511914 -0.002247
---------------------------------------------------------------------
Rotational constants (GHZ): 21.1189665 1.2731713 1.2186402
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.0924943689 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.685396364 A.U. after 8 cycles
Convg = 0.6413D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000079618 0.000004964 0.000044254
2 1 -0.000009492 0.000001396 0.000007288
3 1 -0.000012631 -0.000001520 -0.000014309
4 6 -0.000044321 0.000000664 -0.000011828
5 1 0.000001369 -0.000006005 -0.000014396
6 6 0.000053931 0.000013207 -0.000009556
7 1 -0.000010987 0.000017086 -0.000016209
8 1 -0.000012985 -0.000025729 -0.000020992
9 6 -0.000056089 0.000016270 0.000008186
10 1 0.000017355 -0.000031101 0.000025825
11 1 0.000007932 0.000010331 0.000011105
12 6 0.000045215 0.000003002 0.000013229
13 1 -0.000001491 -0.000016508 0.000015707
14 6 -0.000078690 0.000013333 -0.000046260
15 1 0.000009040 0.000004389 -0.000006840
16 1 0.000012225 -0.000003779 0.000014798
-------------------------------------------------------------------
Cartesian Forces: Max 0.000079618 RMS 0.000026536
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068700 RMS 0.000018374 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5
Trust test= 1.03D+00 RLast= 6.31D-03 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00190 0.00237 0.00237 0.01250 0.01250
Eigenvalues --- 0.02678 0.02681 0.02681 0.02681 0.03968
Eigenvalues --- 0.03969 0.05231 0.05320 0.09156 0.09346
Eigenvalues --- 0.12743 0.12744 0.14504 0.14677 0.16000
Eigenvalues --- 0.16000 0.16000 0.16232 0.20133 0.21962
Eigenvalues --- 0.22001 0.24547 0.28508 0.28577 0.35321
Eigenvalues --- 0.36901 0.37223 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37234 0.37288 0.38281
Eigenvalues --- 0.53932 0.693821000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-4.77248938D-07.
Quartic linear search produced a step of 0.03297.
Iteration 1 RMS(Cart)= 0.00313351 RMS(Int)= 0.00000463
Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03180 0.00001 0.00000 0.00000 0.00000 2.03181
R2 2.02816 0.00000 0.00000 -0.00001 -0.00001 2.02814
R3 2.48675 0.00007 -0.00002 0.00005 0.00004 2.48678
R4 2.03423 0.00001 0.00000 0.00003 0.00003 2.03426
R5 2.87185 0.00001 -0.00003 -0.00024 -0.00028 2.87157
R6 2.05200 0.00000 0.00000 0.00000 0.00001 2.05201
R7 2.05201 0.00001 0.00000 0.00002 0.00002 2.05203
R8 2.91505 0.00001 0.00000 0.00006 0.00007 2.91512
R9 2.05202 0.00001 0.00000 0.00002 0.00002 2.05204
R10 2.05200 0.00000 0.00000 -0.00001 -0.00001 2.05199
R11 2.87185 0.00001 -0.00003 -0.00024 -0.00027 2.87158
R12 2.03422 0.00002 0.00000 0.00004 0.00004 2.03427
R13 2.48675 0.00007 -0.00001 0.00005 0.00004 2.48679
R14 2.03181 0.00001 0.00000 0.00001 0.00001 2.03181
R15 2.02815 0.00000 0.00000 -0.00001 -0.00002 2.02814
A1 2.02903 0.00002 0.00001 0.00016 0.00017 2.02920
A2 2.12939 0.00000 0.00001 0.00010 0.00011 2.12950
A3 2.12477 -0.00002 -0.00002 -0.00026 -0.00028 2.12449
A4 2.08252 0.00000 -0.00001 -0.00020 -0.00022 2.08230
A5 2.17515 0.00000 0.00000 0.00002 0.00001 2.17516
A6 2.02552 0.00000 0.00002 0.00019 0.00021 2.02572
A7 1.91140 -0.00001 0.00000 0.00002 0.00002 1.91142
A8 1.91137 -0.00001 0.00000 -0.00002 -0.00002 1.91135
A9 1.96148 0.00005 -0.00002 0.00007 0.00005 1.96152
A10 1.87279 0.00002 0.00001 0.00022 0.00023 1.87303
A11 1.90233 -0.00003 0.00001 -0.00014 -0.00013 1.90221
A12 1.90232 -0.00003 0.00001 -0.00015 -0.00014 1.90218
A13 1.90231 -0.00003 0.00001 -0.00017 -0.00016 1.90215
A14 1.90235 -0.00003 0.00001 -0.00012 -0.00011 1.90224
A15 1.96149 0.00005 -0.00002 0.00005 0.00003 1.96152
A16 1.87280 0.00002 0.00001 0.00023 0.00024 1.87304
A17 1.91136 -0.00001 0.00000 -0.00002 -0.00002 1.91134
A18 1.91140 -0.00001 0.00000 0.00003 0.00002 1.91142
A19 2.02551 0.00000 0.00002 0.00019 0.00021 2.02572
A20 2.17515 0.00000 -0.00001 0.00001 0.00001 2.17516
A21 2.08252 0.00000 -0.00001 -0.00020 -0.00021 2.08231
A22 2.12939 0.00000 0.00001 0.00010 0.00011 2.12950
A23 2.12477 -0.00002 -0.00002 -0.00026 -0.00028 2.12449
A24 2.02903 0.00002 0.00001 0.00016 0.00017 2.02920
D1 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154
D2 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016
D3 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004
D4 3.14154 0.00000 0.00000 -0.00009 -0.00009 3.14145
D5 1.02309 0.00001 -0.00002 -0.00175 -0.00177 1.02132
D6 -1.02613 -0.00001 -0.00003 -0.00202 -0.00205 -1.02819
D7 3.14009 0.00000 -0.00002 -0.00186 -0.00189 3.13820
D8 -2.11854 0.00000 -0.00002 -0.00181 -0.00183 -2.12037
D9 2.11542 -0.00001 -0.00003 -0.00209 -0.00211 2.11331
D10 -0.00154 0.00000 -0.00002 -0.00193 -0.00195 -0.00349
D11 1.01945 0.00000 0.00001 0.00005 0.00006 1.01951
D12 -1.01943 0.00000 -0.00001 -0.00007 -0.00008 -1.01951
D13 3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14151
D14 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14153
D15 1.10275 0.00000 -0.00002 -0.00009 -0.00011 1.10264
D16 -1.01944 0.00000 -0.00001 -0.00008 -0.00009 -1.01953
D17 -1.10268 0.00000 0.00002 0.00013 0.00015 -1.10253
D18 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155
D19 1.01943 0.00000 0.00001 0.00003 0.00004 1.01947
D20 -0.00470 -0.00001 -0.00007 -0.00550 -0.00558 -0.01028
D21 3.13703 -0.00001 -0.00007 -0.00536 -0.00543 3.13160
D22 2.11224 -0.00002 -0.00008 -0.00569 -0.00577 2.10647
D23 -1.02922 -0.00002 -0.00008 -0.00555 -0.00562 -1.03484
D24 -2.12172 0.00000 -0.00007 -0.00541 -0.00548 -2.12720
D25 1.02000 0.00000 -0.00007 -0.00526 -0.00533 1.01467
D26 -0.00021 0.00000 0.00000 -0.00024 -0.00024 -0.00045
D27 3.14140 0.00000 0.00000 -0.00021 -0.00022 3.14119
D28 3.14152 0.00000 0.00000 -0.00009 -0.00009 3.14143
D29 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012
Item Value Threshold Converged?
Maximum Force 0.000069 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.014295 0.001800 NO
RMS Displacement 0.003134 0.001200 NO
Predicted change in Energy=-2.396795D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.010383 0.004336 -0.009776
2 1 0 0.089875 0.008478 1.062460
3 1 0 0.935078 0.004847 -0.554567
4 6 0 -1.153984 -0.001048 -0.622918
5 1 0 -1.182837 -0.005015 -1.699009
6 6 0 -2.500612 -0.002297 0.081132
7 1 0 -2.576864 0.872579 0.719805
8 1 0 -2.574733 -0.876768 0.720632
9 6 0 -3.682126 -0.004226 -0.910673
10 1 0 -3.605856 -0.879167 -1.549288
11 1 0 -3.608037 0.870185 -1.550223
12 6 0 -5.028755 -0.005599 -0.206617
13 1 0 -4.999901 -0.015015 0.869442
14 6 0 -6.193118 0.003489 -0.819725
15 1 0 -6.272605 0.013184 -1.891927
16 1 0 -7.117815 0.001659 -0.274943
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075186 0.000000
3 H 1.073246 1.824597 0.000000
4 C 1.315949 2.094701 2.090188 0.000000
5 H 2.068180 3.040672 2.407366 1.076485 0.000000
6 C 2.512649 2.770153 3.494014 1.519571 2.214823
7 H 2.824886 2.824107 3.835455 2.142596 2.926456
8 H 2.827130 2.828541 3.836945 2.142555 2.924378
9 C 3.800830 4.256924 4.630924 2.544467 2.620671
10 H 4.028382 4.611678 4.731916 2.764224 2.580229
11 H 4.026864 4.609035 4.730754 2.764294 2.582578
12 C 5.042991 5.273626 5.973984 3.897073 4.125327
13 H 5.086880 5.093489 6.103456 4.125338 4.600763
14 C 6.256153 6.558861 7.133126 5.042979 5.086859
15 H 6.558850 7.014954 7.330709 5.273602 5.093455
16 H 7.133129 7.330722 8.057746 5.973975 6.103439
6 7 8 9 10
6 C 0.000000
7 H 1.085876 0.000000
8 H 1.085889 1.749349 0.000000
9 C 1.542613 2.156119 2.156108 0.000000
10 H 2.156092 3.045689 2.493142 1.085895 0.000000
11 H 2.156138 2.493261 3.045709 1.085868 1.749354
12 C 2.544468 2.764276 2.764227 1.519575 2.142552
13 H 2.620694 2.584826 2.578023 2.214827 2.922392
14 C 3.800813 4.025266 4.029921 2.512651 2.829359
15 H 4.256892 4.606323 4.614297 2.770153 2.832886
16 H 4.630914 4.729509 4.733117 3.494016 3.838445
11 12 13 14 15
11 H 0.000000
12 C 2.142595 0.000000
13 H 2.928420 1.076487 0.000000
14 C 2.822665 1.315951 2.068186 0.000000
15 H 2.819776 2.094705 3.040680 1.075189 0.000000
16 H 3.833955 2.090189 2.407374 1.073244 1.824596
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.125931 -0.115946 -0.004092
2 1 0 -3.304397 -1.176201 -0.009948
3 1 0 -3.996191 0.512150 -0.003199
4 6 0 -1.909777 0.386704 0.001654
5 1 0 -1.781375 1.455489 0.007370
6 6 0 -0.634147 -0.439048 0.001004
7 1 0 -0.617728 -1.080563 -0.874961
8 1 0 -0.619229 -1.084136 0.874384
9 6 0 0.634151 0.439055 0.003907
10 1 0 0.617708 1.080514 0.879936
11 1 0 0.619269 1.084190 -0.869414
12 6 0 1.909781 -0.386703 0.003380
13 1 0 1.781387 -1.455478 0.011047
14 6 0 3.125923 0.115938 -0.005346
15 1 0 3.304374 1.176184 -0.013327
16 1 0 3.996185 -0.512152 -0.004921
---------------------------------------------------------------------
Rotational constants (GHZ): 21.1192320 1.2732354 1.2187099
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.0968086956 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.685397030 A.U. after 13 cycles
Convg = 0.3221D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000057207 0.000010203 0.000010429
2 1 -0.000007632 0.000003566 0.000000701
3 1 0.000009185 -0.000002726 0.000008130
4 6 0.000045084 0.000000475 -0.000031987
5 1 -0.000022648 -0.000013011 -0.000002147
6 6 -0.000027942 0.000029498 -0.000004309
7 1 -0.000005514 -0.000008927 0.000005717
8 1 -0.000009821 -0.000010464 -0.000005382
9 6 0.000024562 0.000035544 0.000007496
10 1 0.000018490 -0.000023618 0.000015124
11 1 -0.000002035 -0.000021979 -0.000017237
12 6 -0.000044539 0.000007791 0.000030186
13 1 0.000022329 -0.000036459 0.000000665
14 6 -0.000054748 0.000028786 -0.000011255
15 1 0.000008110 0.000009372 0.000001166
16 1 -0.000010086 -0.000008051 -0.000007297
-------------------------------------------------------------------
Cartesian Forces: Max 0.000057207 RMS 0.000021627
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000078844 RMS 0.000021450
Search for a local minimum.
Step number 6 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3 4 5
6
Trust test= 2.78D+00 RLast= 1.44D-02 DXMaxT set to 4.24D-01
Eigenvalues --- -0.00249 0.00237 0.00237 0.01247 0.01250
Eigenvalues --- 0.02655 0.02681 0.02681 0.02681 0.03962
Eigenvalues --- 0.03969 0.04716 0.05321 0.08149 0.09155
Eigenvalues --- 0.12460 0.12743 0.12744 0.14238 0.15889
Eigenvalues --- 0.16000 0.16000 0.16000 0.19197 0.21761
Eigenvalues --- 0.21969 0.22004 0.27752 0.28521 0.30326
Eigenvalues --- 0.36997 0.37200 0.37223 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.38196
Eigenvalues --- 0.53932 0.595041000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.49452974D-03.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.011
Iteration 1 RMS(Cart)= 0.09213804 RMS(Int)= 0.00404672
Iteration 2 RMS(Cart)= 0.00559775 RMS(Int)= 0.00001336
Iteration 3 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000190
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03181 0.00000 0.00000 -0.00035 -0.00035 2.03146
R2 2.02814 0.00000 0.00000 0.00013 0.00013 2.02827
R3 2.48678 0.00006 0.00000 -0.00097 -0.00097 2.48581
R4 2.03426 0.00000 0.00000 0.00004 0.00004 2.03430
R5 2.87157 0.00008 0.00000 -0.00060 -0.00060 2.87098
R6 2.05201 0.00000 0.00000 -0.00035 -0.00035 2.05165
R7 2.05203 0.00001 0.00000 0.00046 0.00046 2.05250
R8 2.91512 0.00002 0.00000 0.00199 0.00199 2.91711
R9 2.05204 0.00001 0.00000 0.00090 0.00090 2.05294
R10 2.05199 -0.00001 0.00000 -0.00077 -0.00077 2.05123
R11 2.87158 0.00008 0.00000 -0.00072 -0.00072 2.87086
R12 2.03427 0.00000 0.00000 -0.00002 -0.00002 2.03425
R13 2.48679 0.00006 0.00000 -0.00102 -0.00102 2.48577
R14 2.03181 0.00000 0.00000 -0.00039 -0.00039 2.03142
R15 2.02814 0.00001 0.00000 0.00015 0.00015 2.02829
A1 2.02920 0.00000 0.00000 0.00001 0.00001 2.02921
A2 2.12950 -0.00002 0.00000 -0.00050 -0.00050 2.12900
A3 2.12449 0.00002 0.00000 0.00048 0.00048 2.12497
A4 2.08230 0.00002 0.00000 -0.00020 -0.00020 2.08210
A5 2.17516 0.00001 0.00000 0.00049 0.00049 2.17565
A6 2.02572 -0.00003 0.00000 -0.00029 -0.00029 2.02543
A7 1.91142 0.00000 0.00000 0.00148 0.00148 1.91290
A8 1.91135 -0.00001 0.00000 -0.00077 -0.00077 1.91058
A9 1.96152 0.00003 0.00000 -0.00147 -0.00147 1.96006
A10 1.87303 0.00000 0.00000 -0.00213 -0.00213 1.87090
A11 1.90221 -0.00001 0.00000 0.00184 0.00184 1.90405
A12 1.90218 -0.00001 0.00000 0.00101 0.00101 1.90319
A13 1.90215 -0.00002 0.00000 0.00010 0.00010 1.90225
A14 1.90224 -0.00001 0.00000 0.00284 0.00284 1.90508
A15 1.96152 0.00003 0.00000 -0.00143 -0.00144 1.96009
A16 1.87304 0.00000 0.00000 -0.00210 -0.00210 1.87094
A17 1.91134 -0.00001 0.00000 -0.00105 -0.00105 1.91028
A18 1.91142 0.00000 0.00000 0.00160 0.00160 1.91303
A19 2.02572 -0.00003 0.00000 -0.00037 -0.00038 2.02534
A20 2.17516 0.00001 0.00000 0.00052 0.00051 2.17567
A21 2.08231 0.00002 0.00000 -0.00015 -0.00016 2.08215
A22 2.12950 -0.00002 0.00000 -0.00055 -0.00055 2.12895
A23 2.12449 0.00002 0.00000 0.00053 0.00053 2.12502
A24 2.02920 0.00000 0.00000 0.00002 0.00002 2.02922
D1 3.14154 0.00000 0.00000 -0.00240 -0.00240 3.13914
D2 -0.00016 0.00000 0.00000 -0.00475 -0.00475 -0.00491
D3 -0.00004 0.00000 0.00000 -0.00142 -0.00142 -0.00146
D4 3.14145 0.00000 0.00000 -0.00377 -0.00377 3.13768
D5 1.02132 -0.00001 0.00000 -0.05922 -0.05922 0.96210
D6 -1.02819 -0.00001 0.00000 -0.05706 -0.05706 -1.08524
D7 3.13820 -0.00001 0.00000 -0.05684 -0.05684 3.08137
D8 -2.12037 -0.00001 0.00000 -0.06151 -0.06151 -2.18188
D9 2.11331 -0.00001 0.00000 -0.05935 -0.05934 2.05396
D10 -0.00349 -0.00001 0.00000 -0.05912 -0.05912 -0.06261
D11 1.01951 -0.00001 0.00000 -0.00036 -0.00036 1.01915
D12 -1.01951 0.00000 0.00000 0.00050 0.00050 -1.01901
D13 3.14151 0.00000 0.00000 -0.00256 -0.00256 3.13894
D14 -3.14153 0.00000 0.00000 0.00182 0.00182 -3.13971
D15 1.10264 0.00001 0.00000 0.00268 0.00268 1.10532
D16 -1.01953 0.00000 0.00000 -0.00038 -0.00038 -1.01992
D17 -1.10253 -0.00001 0.00000 0.00087 0.00087 -1.10166
D18 -3.14155 0.00000 0.00000 0.00173 0.00173 -3.13981
D19 1.01947 -0.00001 0.00000 -0.00133 -0.00133 1.01814
D20 -0.01028 -0.00002 0.00000 -0.16478 -0.16478 -0.17505
D21 3.13160 -0.00002 0.00000 -0.15687 -0.15687 2.97472
D22 2.10647 -0.00003 0.00000 -0.16633 -0.16633 1.94014
D23 -1.03484 -0.00002 0.00000 -0.15843 -0.15843 -1.19327
D24 -2.12720 -0.00003 0.00000 -0.16855 -0.16855 -2.29575
D25 1.01467 -0.00002 0.00000 -0.16064 -0.16065 0.85403
D26 -0.00045 -0.00001 0.00000 -0.01312 -0.01312 -0.01357
D27 3.14119 -0.00001 0.00000 -0.01194 -0.01194 3.12925
D28 3.14143 -0.00001 0.00000 -0.00498 -0.00498 3.13645
D29 -0.00012 -0.00001 0.00000 -0.00379 -0.00379 -0.00391
Item Value Threshold Converged?
Maximum Force 0.000079 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.423411 0.001800 NO
RMS Displacement 0.092188 0.001200 NO
Predicted change in Energy=-2.513179D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006782 0.066848 -0.011287
2 1 0 0.083421 0.157936 1.057104
3 1 0 0.932276 0.057252 -0.554764
4 6 0 -1.155045 -0.026672 -0.621024
5 1 0 -1.181489 -0.113937 -1.693663
6 6 0 -2.502063 -0.024838 0.081597
7 1 0 -2.588463 0.862509 0.701168
8 1 0 -2.567205 -0.884917 0.741678
9 6 0 -3.681779 -0.062897 -0.913256
10 1 0 -3.594746 -0.952296 -1.530989
11 1 0 -3.617364 0.795063 -1.575060
12 6 0 -5.028715 -0.064790 -0.210614
13 1 0 -5.005218 -0.208872 0.855918
14 6 0 -6.187585 0.086047 -0.814417
15 1 0 -6.260932 0.237243 -1.876183
16 1 0 -7.113782 0.065942 -0.272404
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075003 0.000000
3 H 1.073313 1.824504 0.000000
4 C 1.315434 2.093799 2.090059 0.000000
5 H 2.067621 3.039841 2.407156 1.076508 0.000000
6 C 2.512237 2.769431 3.493763 1.519255 2.214363
7 H 2.806415 2.786051 3.823796 2.143250 2.944188
8 H 2.845737 2.865808 3.849002 2.141900 2.906115
9 C 3.799455 4.255328 4.629520 2.543834 2.619750
10 H 4.039696 4.632467 4.739845 2.763504 2.559905
11 H 4.013741 4.585851 4.720656 2.765583 2.602659
12 C 5.041159 5.271684 5.972165 3.895537 4.123469
13 H 5.093938 5.105808 6.108575 4.127758 4.596769
14 C 6.246244 6.544714 7.124653 5.037516 5.086656
15 H 6.541492 6.990085 7.315791 5.264519 5.094839
16 H 7.125349 7.319548 8.051016 5.969644 6.102822
6 7 8 9 10
6 C 0.000000
7 H 1.085688 0.000000
8 H 1.086134 1.748025 0.000000
9 C 1.543667 2.158259 2.157961 0.000000
10 H 2.157445 3.047729 2.495074 1.086370 0.000000
11 H 2.158852 2.498880 3.048350 1.085462 1.748061
12 C 2.543807 2.765151 2.763784 1.519193 2.141805
13 H 2.626638 2.648114 2.532587 2.214222 2.870442
14 C 3.794497 3.981654 4.058492 2.512174 2.883479
15 H 4.246256 4.529981 4.664340 2.769359 2.939850
16 H 4.626176 4.696900 4.754351 3.493699 3.873559
11 12 13 14 15
11 H 0.000000
12 C 2.143121 0.000000
13 H 2.973832 1.076477 0.000000
14 C 2.772601 1.315412 2.067604 0.000000
15 H 2.718509 2.093730 3.039772 1.074983 0.000000
16 H 3.801771 2.090075 2.407213 1.073323 1.824501
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.122210 -0.115712 -0.069283
2 1 0 -3.296979 -1.171444 -0.171831
3 1 0 -3.993711 0.510545 -0.052292
4 6 0 -1.909107 0.383383 0.028962
5 1 0 -1.783932 1.448009 0.127814
6 6 0 -0.632528 -0.440234 0.017323
7 1 0 -0.604103 -1.055375 -0.876832
8 1 0 -0.627927 -1.112888 0.870084
9 6 0 0.633823 0.441276 0.064258
10 1 0 0.604601 1.054623 0.960446
11 1 0 0.630107 1.115555 -0.786366
12 6 0 1.910322 -0.382395 0.056346
13 1 0 1.788786 -1.443745 0.188888
14 6 0 3.119784 0.113739 -0.089811
15 1 0 3.290516 1.165831 -0.229599
16 1 0 3.992137 -0.511450 -0.077088
---------------------------------------------------------------------
Rotational constants (GHZ): 20.8638669 1.2749591 1.2218126
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.1414805276 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.685634076 A.U. after 12 cycles
Convg = 0.3529D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000635619 0.000306959 0.000257046
2 1 0.000064502 -0.000000594 0.000150534
3 1 -0.000045077 -0.000010745 0.000018634
4 6 -0.000306608 -0.000051116 -0.000416163
5 1 -0.000040636 -0.000274883 0.000021633
6 6 -0.000150882 0.000415553 -0.000363961
7 1 -0.000059304 0.000037790 -0.000112032
8 1 -0.000195888 -0.000246583 -0.000359514
9 6 -0.000062074 0.000437360 0.000555997
10 1 0.000231162 -0.000387711 0.000571717
11 1 -0.000039726 -0.000047232 -0.000083816
12 6 0.000542412 -0.000259545 0.000199292
13 1 0.000084370 -0.000651126 -0.000041514
14 6 -0.000645870 0.000693592 -0.000248865
15 1 -0.000063401 -0.000005618 -0.000136417
16 1 0.000051400 0.000043900 -0.000012572
-------------------------------------------------------------------
Cartesian Forces: Max 0.000693592 RMS 0.000302156
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000846128 RMS 0.000243593
Search for a local minimum.
Step number 7 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3 4 5
6 7
Trust test= 9.43D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01
Eigenvalues --- -0.00238 0.00237 0.00237 0.01245 0.01250
Eigenvalues --- 0.02651 0.02681 0.02681 0.02681 0.03964
Eigenvalues --- 0.03972 0.05312 0.05353 0.06730 0.09149
Eigenvalues --- 0.11465 0.12737 0.12739 0.13863 0.15775
Eigenvalues --- 0.16000 0.16000 0.16002 0.20073 0.21953
Eigenvalues --- 0.21997 0.22582 0.27759 0.28500 0.31646
Eigenvalues --- 0.36141 0.37199 0.37221 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.37855
Eigenvalues --- 0.53929 0.580731000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.79568370D-03.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.600) exceeded in Quadratic search.
-- Step size scaled by 0.232
Iteration 1 RMS(Cart)= 0.11825848 RMS(Int)= 0.01128315
Iteration 2 RMS(Cart)= 0.01723390 RMS(Int)= 0.00014778
Iteration 3 RMS(Cart)= 0.00021154 RMS(Int)= 0.00000265
Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000265
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03146 0.00015 0.00000 0.00098 0.00098 2.03244
R2 2.02827 -0.00005 0.00000 -0.00019 -0.00019 2.02808
R3 2.48581 0.00080 0.00000 0.00175 0.00175 2.48756
R4 2.03430 0.00000 0.00000 0.00111 0.00111 2.03541
R5 2.87098 0.00026 0.00000 -0.00046 -0.00046 2.87052
R6 2.05165 -0.00003 0.00000 0.00033 0.00033 2.05199
R7 2.05250 -0.00001 0.00000 0.00151 0.00151 2.05400
R8 2.91711 -0.00059 0.00000 -0.00233 -0.00233 2.91478
R9 2.05294 0.00001 0.00000 0.00219 0.00219 2.05513
R10 2.05123 0.00001 0.00000 -0.00005 -0.00005 2.05118
R11 2.87086 -0.00008 0.00000 -0.00257 -0.00257 2.86828
R12 2.03425 0.00005 0.00000 0.00125 0.00125 2.03550
R13 2.48577 0.00085 0.00000 0.00188 0.00188 2.48765
R14 2.03142 0.00014 0.00000 0.00082 0.00082 2.03225
R15 2.02829 -0.00005 0.00000 -0.00014 -0.00014 2.02815
A1 2.02921 -0.00003 0.00000 -0.00163 -0.00163 2.02758
A2 2.12900 0.00008 0.00000 0.00157 0.00157 2.13057
A3 2.12497 -0.00005 0.00000 0.00006 0.00006 2.12504
A4 2.08210 0.00006 0.00000 0.00187 0.00187 2.08397
A5 2.17565 -0.00002 0.00000 0.00153 0.00153 2.17717
A6 2.02543 -0.00004 0.00000 -0.00340 -0.00340 2.02203
A7 1.91290 -0.00008 0.00000 0.00276 0.00276 1.91566
A8 1.91058 -0.00008 0.00000 -0.00042 -0.00042 1.91016
A9 1.96006 0.00050 0.00000 0.00216 0.00216 1.96222
A10 1.87090 0.00024 0.00000 0.00222 0.00221 1.87311
A11 1.90405 -0.00028 0.00000 -0.00261 -0.00261 1.90143
A12 1.90319 -0.00030 0.00000 -0.00413 -0.00414 1.89906
A13 1.90225 -0.00025 0.00000 -0.00468 -0.00468 1.89757
A14 1.90508 -0.00029 0.00000 -0.00130 -0.00130 1.90378
A15 1.96009 0.00048 0.00000 0.00185 0.00184 1.96193
A16 1.87094 0.00025 0.00000 0.00269 0.00268 1.87363
A17 1.91028 -0.00013 0.00000 -0.00165 -0.00165 1.90863
A18 1.91303 -0.00007 0.00000 0.00311 0.00311 1.91613
A19 2.02534 -0.00013 0.00000 -0.00439 -0.00439 2.02095
A20 2.17567 0.00000 0.00000 0.00162 0.00162 2.17728
A21 2.08215 0.00013 0.00000 0.00274 0.00273 2.08488
A22 2.12895 0.00008 0.00000 0.00151 0.00151 2.13046
A23 2.12502 -0.00005 0.00000 0.00010 0.00010 2.12512
A24 2.02922 -0.00003 0.00000 -0.00162 -0.00162 2.02760
D1 3.13914 0.00002 0.00000 -0.00175 -0.00175 3.13739
D2 -0.00491 0.00001 0.00000 -0.00532 -0.00532 -0.01023
D3 -0.00146 -0.00001 0.00000 -0.00196 -0.00195 -0.00341
D4 3.13768 -0.00001 0.00000 -0.00552 -0.00553 3.13215
D5 0.96210 -0.00006 0.00000 -0.08397 -0.08397 0.87813
D6 -1.08524 -0.00026 0.00000 -0.08801 -0.08801 -1.17326
D7 3.08137 -0.00015 0.00000 -0.08391 -0.08391 2.99746
D8 -2.18188 -0.00007 0.00000 -0.08742 -0.08742 -2.26930
D9 2.05396 -0.00026 0.00000 -0.09146 -0.09146 1.96250
D10 -0.06261 -0.00015 0.00000 -0.08736 -0.08736 -0.14997
D11 1.01915 0.00000 0.00000 -0.00064 -0.00064 1.01850
D12 -1.01901 0.00000 0.00000 -0.00050 -0.00050 -1.01951
D13 3.13894 -0.00003 0.00000 -0.00476 -0.00476 3.13418
D14 -3.13971 0.00003 0.00000 0.00247 0.00247 -3.13724
D15 1.10532 0.00003 0.00000 0.00261 0.00261 1.10792
D16 -1.01992 0.00000 0.00000 -0.00165 -0.00165 -1.02156
D17 -1.10166 -0.00001 0.00000 0.00134 0.00134 -1.10032
D18 -3.13981 -0.00001 0.00000 0.00148 0.00148 -3.13833
D19 1.01814 -0.00004 0.00000 -0.00278 -0.00277 1.01536
D20 -0.17505 -0.00038 0.00000 -0.22844 -0.22843 -0.40348
D21 2.97472 -0.00042 0.00000 -0.22390 -0.22391 2.75082
D22 1.94014 -0.00048 0.00000 -0.23429 -0.23429 1.70585
D23 -1.19327 -0.00051 0.00000 -0.22976 -0.22976 -1.42303
D24 -2.29575 -0.00029 0.00000 -0.23020 -0.23020 -2.52595
D25 0.85403 -0.00033 0.00000 -0.22566 -0.22567 0.62836
D26 -0.01357 0.00004 0.00000 -0.01203 -0.01203 -0.02561
D27 3.12925 0.00006 0.00000 -0.00973 -0.00974 3.11951
D28 3.13645 0.00001 0.00000 -0.00733 -0.00732 3.12913
D29 -0.00391 0.00002 0.00000 -0.00503 -0.00502 -0.00893
Item Value Threshold Converged?
Maximum Force 0.000846 0.000450 NO
RMS Force 0.000244 0.000300 YES
Maximum Displacement 0.579289 0.001800 NO
RMS Displacement 0.130894 0.001200 NO
Predicted change in Energy=-1.076267D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.005076 0.156189 -0.016270
2 1 0 0.059605 0.370807 1.035635
3 1 0 0.924309 0.131666 -0.552393
4 6 0 -1.156455 -0.063465 -0.615334
5 1 0 -1.171597 -0.270705 -1.672193
6 6 0 -2.508072 -0.056978 0.077842
7 1 0 -2.613805 0.848584 0.667656
8 1 0 -2.567182 -0.898408 0.763350
9 6 0 -3.681344 -0.144778 -0.919571
10 1 0 -3.574342 -1.054917 -1.505159
11 1 0 -3.624640 0.692003 -1.608597
12 6 0 -5.031420 -0.148647 -0.225964
13 1 0 -5.030166 -0.475940 0.800244
14 6 0 -6.167191 0.200155 -0.792787
15 1 0 -6.215403 0.543790 -1.810685
16 1 0 -7.099128 0.160265 -0.261972
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075522 0.000000
3 H 1.073213 1.823934 0.000000
4 C 1.316359 2.095971 2.090842 0.000000
5 H 2.070046 3.042980 2.410120 1.077093 0.000000
6 C 2.513819 2.773686 3.494857 1.519014 2.212345
7 H 2.784355 2.740583 3.810609 2.145172 2.967771
8 H 2.878258 2.930026 3.870754 2.141973 2.876376
9 C 3.797563 4.252453 4.628530 2.544452 2.623191
10 H 4.052559 4.657670 4.749064 2.760606 2.532997
11 H 3.990469 4.546294 4.703454 2.765726 2.635957
12 C 5.039944 5.270674 5.971251 3.895410 4.123677
13 H 5.130088 5.165090 6.136333 4.144831 4.587332
14 C 6.211004 6.491936 7.095904 5.020802 5.094215
15 H 6.475980 6.892545 7.261448 5.233600 5.111023
16 H 7.098307 7.278431 8.028742 5.957372 6.108198
6 7 8 9 10
6 C 0.000000
7 H 1.085865 0.000000
8 H 1.086931 1.750232 0.000000
9 C 1.542436 2.155388 2.154423 0.000000
10 H 2.153765 3.044187 2.486966 1.087527 0.000000
11 H 2.156797 2.495523 3.045285 1.085438 1.750702
12 C 2.543224 2.763673 2.759231 1.517831 2.140267
13 H 2.656755 2.758757 2.499226 2.210599 2.787385
14 C 3.770048 3.896140 4.072895 2.512864 2.967413
15 H 4.203779 4.382531 4.692026 2.773024 3.102323
16 H 4.608737 4.632074 4.765565 3.493814 3.930178
11 12 13 14 15
11 H 0.000000
12 C 2.144154 0.000000
13 H 3.023592 1.077138 0.000000
14 C 2.715147 1.316407 2.070671 0.000000
15 H 2.602856 2.095859 3.043285 1.075419 0.000000
16 H 3.764069 2.090966 2.411154 1.073249 1.823890
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.109978 -0.118431 -0.160248
2 1 0 -3.268786 -1.156374 -0.393064
3 1 0 -3.987656 0.498105 -0.123511
4 6 0 -1.909318 0.371325 0.066366
5 1 0 -1.799418 1.418760 0.292043
6 6 0 -0.625119 -0.439675 0.043629
7 1 0 -0.573881 -1.020439 -0.872444
8 1 0 -0.626323 -1.142525 0.872736
9 6 0 0.632778 0.447152 0.145323
10 1 0 0.579905 1.023740 1.065901
11 1 0 0.636699 1.153208 -0.679083
12 6 0 1.915419 -0.364322 0.132935
13 1 0 1.822873 -1.391948 0.442203
14 6 0 3.096819 0.104795 -0.209334
15 1 0 3.235367 1.120238 -0.535228
16 1 0 3.977608 -0.507825 -0.181582
---------------------------------------------------------------------
Rotational constants (GHZ): 19.8773120 1.2791616 1.2328666
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.2045751617 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.686598039 A.U. after 12 cycles
Convg = 0.8744D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000399437 0.000464346 0.000012445
2 1 -0.000247672 -0.000043840 -0.000272234
3 1 -0.000036261 -0.000035084 -0.000156261
4 6 0.000109467 -0.000047879 -0.000296736
5 1 0.000375874 -0.000477646 0.000459333
6 6 -0.000317109 0.000885628 0.001356896
7 1 0.000452973 -0.000534117 0.000209605
8 1 0.000156110 0.000110814 -0.000345255
9 6 -0.000352737 0.000716965 -0.000748127
10 1 -0.000081806 -0.000145450 0.000703226
11 1 -0.000698930 -0.000640570 -0.000499800
12 6 0.000578187 0.000041470 -0.000416803
13 1 -0.000302667 -0.001174080 -0.000682017
14 6 0.000464047 0.001139508 0.000229300
15 1 0.000257617 -0.000271635 0.000281148
16 1 0.000042345 0.000011570 0.000165279
-------------------------------------------------------------------
Cartesian Forces: Max 0.001356896 RMS 0.000495136
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001117333 RMS 0.000379540
Search for a local minimum.
Step number 8 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8
Trust test= 8.96D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01
Eigenvalues --- -0.00191 0.00234 0.00237 0.01248 0.01253
Eigenvalues --- 0.02649 0.02678 0.02681 0.02681 0.03960
Eigenvalues --- 0.03967 0.05268 0.05337 0.06021 0.09152
Eigenvalues --- 0.11377 0.12745 0.12746 0.13862 0.15734
Eigenvalues --- 0.15997 0.16000 0.16001 0.20072 0.21959
Eigenvalues --- 0.21976 0.22271 0.27410 0.28452 0.31504
Eigenvalues --- 0.36136 0.37197 0.37213 0.37228 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.37853
Eigenvalues --- 0.53929 0.574931000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.32134548D-03.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.849) exceeded in Quadratic search.
-- Step size scaled by 0.556
Iteration 1 RMS(Cart)= 0.13949217 RMS(Int)= 0.03519609
Iteration 2 RMS(Cart)= 0.05606616 RMS(Int)= 0.00158103
Iteration 3 RMS(Cart)= 0.00218855 RMS(Int)= 0.00003551
Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00003546
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003546
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03244 -0.00029 0.00000 -0.00407 -0.00407 2.02837
R2 2.02808 0.00005 0.00000 0.00075 0.00075 2.02883
R3 2.48756 -0.00072 0.00000 -0.00586 -0.00586 2.48170
R4 2.03541 -0.00036 0.00000 -0.00449 -0.00449 2.03092
R5 2.87052 -0.00006 0.00000 -0.00022 -0.00022 2.87031
R6 2.05199 -0.00038 0.00000 -0.00520 -0.00520 2.04679
R7 2.05400 -0.00031 0.00000 -0.00323 -0.00323 2.05077
R8 2.91478 0.00072 0.00000 0.01249 0.01249 2.92727
R9 2.05513 -0.00026 0.00000 -0.00209 -0.00209 2.05304
R10 2.05118 -0.00021 0.00000 -0.00495 -0.00495 2.04623
R11 2.86828 -0.00112 0.00000 -0.00943 -0.00943 2.85885
R12 2.03550 -0.00029 0.00000 -0.00415 -0.00415 2.03134
R13 2.48765 -0.00072 0.00000 -0.00596 -0.00596 2.48169
R14 2.03225 -0.00036 0.00000 -0.00454 -0.00454 2.02770
R15 2.02815 0.00004 0.00000 0.00069 0.00069 2.02883
A1 2.02758 0.00026 0.00000 0.00714 0.00714 2.03472
A2 2.13057 -0.00020 0.00000 -0.00634 -0.00634 2.12424
A3 2.12504 -0.00006 0.00000 -0.00081 -0.00081 2.12422
A4 2.08397 -0.00016 0.00000 -0.00755 -0.00755 2.07642
A5 2.17717 -0.00033 0.00000 -0.00500 -0.00500 2.17217
A6 2.02203 0.00049 0.00000 0.01253 0.01253 2.03456
A7 1.91566 -0.00004 0.00000 -0.00155 -0.00152 1.91414
A8 1.91016 -0.00008 0.00000 -0.00618 -0.00616 1.90400
A9 1.96222 -0.00036 0.00000 -0.00840 -0.00837 1.95385
A10 1.87311 -0.00014 0.00000 -0.00772 -0.00782 1.86528
A11 1.90143 0.00030 0.00000 0.01242 0.01240 1.91383
A12 1.89906 0.00033 0.00000 0.01157 0.01153 1.91059
A13 1.89757 0.00038 0.00000 0.01105 0.01097 1.90854
A14 1.90378 0.00040 0.00000 0.01650 0.01646 1.92024
A15 1.96193 -0.00045 0.00000 -0.00984 -0.00980 1.95213
A16 1.87363 -0.00010 0.00000 -0.00503 -0.00519 1.86843
A17 1.90863 -0.00011 0.00000 -0.00879 -0.00876 1.89987
A18 1.91613 -0.00010 0.00000 -0.00356 -0.00352 1.91261
A19 2.02095 0.00017 0.00000 0.00801 0.00799 2.02894
A20 2.17728 -0.00015 0.00000 -0.00274 -0.00276 2.17452
A21 2.08488 -0.00003 0.00000 -0.00539 -0.00541 2.07947
A22 2.13046 -0.00025 0.00000 -0.00717 -0.00717 2.12329
A23 2.12512 -0.00003 0.00000 -0.00026 -0.00026 2.12486
A24 2.02760 0.00028 0.00000 0.00743 0.00743 2.03503
D1 3.13739 -0.00003 0.00000 -0.00619 -0.00620 3.13119
D2 -0.01023 -0.00003 0.00000 -0.00944 -0.00943 -0.01966
D3 -0.00341 0.00000 0.00000 -0.00242 -0.00243 -0.00584
D4 3.13215 0.00000 0.00000 -0.00566 -0.00565 3.12650
D5 0.87813 -0.00048 0.00000 -0.15417 -0.15416 0.72397
D6 -1.17326 -0.00024 0.00000 -0.14025 -0.14024 -1.31350
D7 2.99746 -0.00037 0.00000 -0.14508 -0.14508 2.85238
D8 -2.26930 -0.00048 0.00000 -0.15737 -0.15737 -2.42668
D9 1.96250 -0.00025 0.00000 -0.14345 -0.14346 1.81904
D10 -0.14997 -0.00037 0.00000 -0.14828 -0.14830 -0.29827
D11 1.01850 0.00014 0.00000 0.00096 0.00101 1.01951
D12 -1.01951 -0.00017 0.00000 -0.00835 -0.00841 -1.02792
D13 3.13418 -0.00002 0.00000 -0.00887 -0.00888 3.12530
D14 -3.13724 0.00006 0.00000 0.00213 0.00215 -3.13509
D15 1.10792 -0.00025 0.00000 -0.00717 -0.00726 1.10067
D16 -1.02156 -0.00010 0.00000 -0.00770 -0.00773 -1.02930
D17 -1.10032 0.00025 0.00000 0.00623 0.00632 -1.09400
D18 -3.13833 -0.00007 0.00000 -0.00308 -0.00309 -3.14143
D19 1.01536 0.00008 0.00000 -0.00360 -0.00357 1.01180
D20 -0.40348 -0.00076 0.00000 -0.31473 -0.31476 -0.71825
D21 2.75082 -0.00075 0.00000 -0.30275 -0.30275 2.44806
D22 1.70585 -0.00065 0.00000 -0.31326 -0.31327 1.39258
D23 -1.42303 -0.00064 0.00000 -0.30129 -0.30126 -1.72429
D24 -2.52595 -0.00090 0.00000 -0.32662 -0.32663 -2.85258
D25 0.62836 -0.00089 0.00000 -0.31464 -0.31462 0.31374
D26 -0.02561 0.00011 0.00000 -0.01142 -0.01139 -0.03700
D27 3.11951 0.00005 0.00000 -0.01390 -0.01387 3.10564
D28 3.12913 0.00012 0.00000 0.00088 0.00085 3.12998
D29 -0.00893 0.00006 0.00000 -0.00161 -0.00163 -0.01057
Item Value Threshold Converged?
Maximum Force 0.001117 0.000450 NO
RMS Force 0.000380 0.000300 NO
Maximum Displacement 0.727702 0.001800 NO
RMS Displacement 0.187656 0.001200 NO
Predicted change in Energy=-2.528856D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.049159 0.282888 -0.034975
2 1 0 -0.033189 0.681381 0.961551
3 1 0 0.892065 0.237808 -0.549469
4 6 0 -1.163700 -0.123991 -0.597905
5 1 0 -1.130404 -0.506606 -1.601655
6 6 0 -2.523996 -0.106101 0.077619
7 1 0 -2.642382 0.815218 0.634654
8 1 0 -2.573978 -0.917489 0.796546
9 6 0 -3.679633 -0.249500 -0.943891
10 1 0 -3.559751 -1.178011 -1.495080
11 1 0 -3.638107 0.556171 -1.666157
12 6 0 -5.032395 -0.254163 -0.266618
13 1 0 -5.104590 -0.815471 0.647286
14 6 0 -6.101580 0.349387 -0.732669
15 1 0 -6.072695 0.928873 -1.635288
16 1 0 -7.048414 0.289229 -0.230144
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073366 0.000000
3 H 1.073611 1.826482 0.000000
4 C 1.313257 2.087721 2.087921 0.000000
5 H 2.060796 3.030713 2.398255 1.074718 0.000000
6 C 2.507750 2.757822 3.490127 1.518900 2.218663
7 H 2.730675 2.632995 3.771985 2.141919 3.005724
8 H 2.916684 3.006530 3.893575 2.136122 2.829152
9 C 3.780200 4.218271 4.614485 2.542711 2.645247
10 H 4.073130 4.682843 4.766276 2.767118 2.522671
11 H 3.951707 4.462730 4.676624 2.779654 2.724377
12 C 5.017442 5.232179 5.951577 3.885035 4.131778
13 H 5.218166 5.297022 6.204957 4.190377 4.576821
14 C 6.092865 6.309197 6.996934 4.962349 5.118638
15 H 6.265883 6.578789 7.082688 5.126687 5.146647
16 H 7.001979 7.126521 7.947064 5.910656 6.126765
6 7 8 9 10
6 C 0.000000
7 H 1.083113 0.000000
8 H 1.085220 1.741597 0.000000
9 C 1.549047 2.168253 2.167442 0.000000
10 H 2.166832 3.057825 2.508221 1.086422 0.000000
11 H 2.172695 2.520378 3.060874 1.082820 1.744361
12 C 2.536235 2.769120 2.759371 1.512840 2.128684
13 H 2.736273 2.953265 2.537062 2.209676 2.666026
14 C 3.696369 3.748682 4.048141 2.503818 3.061881
15 H 4.074125 4.114924 4.643694 2.755601 3.282303
16 H 4.552073 4.520803 4.746666 3.485448 3.990443
11 12 13 14 15
11 H 0.000000
12 C 2.135273 0.000000
13 H 3.063330 1.074941 0.000000
14 C 2.642510 1.313253 2.062804 0.000000
15 H 2.463144 2.086878 3.031519 1.073015 0.000000
16 H 3.709931 2.088286 2.401811 1.073613 1.826363
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.064627 -0.135641 -0.278872
2 1 0 -3.164322 -1.137254 -0.651628
3 1 0 -3.960004 0.455811 -0.245342
4 6 0 -1.905862 0.343482 0.111446
5 1 0 -1.854730 1.355958 0.468231
6 6 0 -0.606027 -0.442316 0.108487
7 1 0 -0.537592 -1.030476 -0.798441
8 1 0 -0.612385 -1.142046 0.937969
9 6 0 0.630510 0.483576 0.223569
10 1 0 0.560129 1.066219 1.137838
11 1 0 0.645593 1.186080 -0.600300
12 6 0 1.922779 -0.302769 0.243212
13 1 0 1.921497 -1.204941 0.827663
14 6 0 3.024421 0.057885 -0.373997
15 1 0 3.067863 0.944776 -0.976408
16 1 0 3.926786 -0.519429 -0.302642
---------------------------------------------------------------------
Rotational constants (GHZ): 17.5845176 1.2992776 1.2697956
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.7487273327 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.688387707 A.U. after 12 cycles
Convg = 0.6871D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002691024 0.001782047 0.000283087
2 1 0.000888648 0.000539512 0.001205915
3 1 -0.000013395 0.000133662 0.000527317
4 6 -0.001598955 -0.000241272 0.000187135
5 1 -0.001311279 -0.001774174 -0.000888327
6 6 0.001319240 0.000069133 -0.004639717
7 1 -0.000907482 0.001178011 -0.000149372
8 1 -0.001464373 -0.001999390 -0.000751515
9 6 -0.001716994 0.000465413 0.004862234
10 1 0.001736388 -0.001474714 0.001235959
11 1 0.000960288 0.001372515 -0.000349912
12 6 0.001543472 -0.001566716 -0.000960813
13 1 0.001172200 -0.002082436 0.000629276
14 6 -0.002576217 0.002297427 0.000160804
15 1 -0.000869092 0.000578378 -0.001194585
16 1 0.000146526 0.000722604 -0.000157484
-------------------------------------------------------------------
Cartesian Forces: Max 0.004862234 RMS 0.001562529
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.004762236 RMS 0.001306014
Search for a local minimum.
Step number 9 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9
Trust test= 7.08D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01
Eigenvalues --- 0.00008 0.00237 0.00251 0.01240 0.01274
Eigenvalues --- 0.02661 0.02680 0.02681 0.02692 0.03986
Eigenvalues --- 0.03999 0.05289 0.05379 0.09124 0.10230
Eigenvalues --- 0.12694 0.12710 0.13740 0.14995 0.15997
Eigenvalues --- 0.16000 0.16000 0.17445 0.20145 0.21941
Eigenvalues --- 0.21998 0.25607 0.28444 0.30423 0.34102
Eigenvalues --- 0.37112 0.37213 0.37226 0.37229 0.37230
Eigenvalues --- 0.37230 0.37230 0.37276 0.37551 0.40354
Eigenvalues --- 0.53932 0.808971000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.18056972D-03.
Quartic linear search produced a step of 0.91211.
Iteration 1 RMS(Cart)= 0.15824508 RMS(Int)= 0.07558644
Iteration 2 RMS(Cart)= 0.11038661 RMS(Int)= 0.01436631
Iteration 3 RMS(Cart)= 0.02230360 RMS(Int)= 0.00025629
Iteration 4 RMS(Cart)= 0.00035993 RMS(Int)= 0.00004195
Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004195
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02837 0.00133 -0.00372 0.00206 -0.00166 2.02671
R2 2.02883 -0.00027 0.00069 -0.00031 0.00038 2.02921
R3 2.48170 0.00465 -0.00535 0.00369 -0.00165 2.48004
R4 2.03092 0.00142 -0.00409 0.00248 -0.00162 2.02931
R5 2.87031 0.00000 -0.00020 -0.00197 -0.00217 2.86814
R6 2.04679 0.00102 -0.00474 0.00132 -0.00342 2.04336
R7 2.05077 0.00106 -0.00295 0.00246 -0.00048 2.05028
R8 2.92727 -0.00311 0.01139 -0.00439 0.00700 2.93428
R9 2.05304 0.00082 -0.00190 0.00276 0.00086 2.05390
R10 2.04623 0.00129 -0.00451 0.00203 -0.00248 2.04375
R11 2.85885 -0.00016 -0.00860 -0.00866 -0.01726 2.84159
R12 2.03134 0.00154 -0.00379 0.00299 -0.00080 2.03054
R13 2.48169 0.00476 -0.00544 0.00389 -0.00155 2.48014
R14 2.02770 0.00129 -0.00414 0.00157 -0.00257 2.02513
R15 2.02883 -0.00024 0.00063 -0.00021 0.00042 2.02925
A1 2.03472 -0.00090 0.00651 -0.00391 0.00260 2.03731
A2 2.12424 0.00086 -0.00578 0.00356 -0.00223 2.12201
A3 2.12422 0.00005 -0.00074 0.00036 -0.00038 2.12384
A4 2.07642 0.00115 -0.00688 0.00501 -0.00188 2.07454
A5 2.17217 0.00086 -0.00456 0.00295 -0.00162 2.17055
A6 2.03456 -0.00201 0.01143 -0.00798 0.00345 2.03800
A7 1.91414 -0.00011 -0.00139 0.00258 0.00122 1.91536
A8 1.90400 0.00004 -0.00562 0.00134 -0.00425 1.89975
A9 1.95385 0.00225 -0.00763 0.00452 -0.00309 1.95076
A10 1.86528 0.00115 -0.00714 0.00538 -0.00186 1.86343
A11 1.91383 -0.00166 0.01131 -0.00674 0.00454 1.91837
A12 1.91059 -0.00172 0.01052 -0.00703 0.00344 1.91402
A13 1.90854 -0.00160 0.01001 -0.00697 0.00291 1.91145
A14 1.92024 -0.00163 0.01501 -0.00498 0.00998 1.93022
A15 1.95213 0.00173 -0.00894 0.00207 -0.00684 1.94528
A16 1.86843 0.00105 -0.00474 0.00669 0.00177 1.87020
A17 1.89987 0.00027 -0.00799 0.00075 -0.00722 1.89265
A18 1.91261 0.00016 -0.00321 0.00266 -0.00049 1.91213
A19 2.02894 -0.00213 0.00728 -0.01126 -0.00400 2.02494
A20 2.17452 0.00101 -0.00252 0.00443 0.00189 2.17641
A21 2.07947 0.00113 -0.00494 0.00712 0.00216 2.08164
A22 2.12329 0.00083 -0.00654 0.00296 -0.00358 2.11971
A23 2.12486 0.00006 -0.00024 0.00073 0.00049 2.12535
A24 2.03503 -0.00089 0.00678 -0.00369 0.00309 2.03812
D1 3.13119 0.00009 -0.00566 -0.00038 -0.00605 3.12514
D2 -0.01966 0.00005 -0.00860 -0.00314 -0.01173 -0.03138
D3 -0.00584 -0.00004 -0.00221 -0.00177 -0.00400 -0.00983
D4 3.12650 -0.00007 -0.00515 -0.00453 -0.00967 3.11683
D5 0.72397 0.00004 -0.14061 -0.11229 -0.25288 0.47108
D6 -1.31350 -0.00131 -0.12792 -0.12100 -0.24890 -1.56240
D7 2.85238 -0.00064 -0.13233 -0.11600 -0.24834 2.60404
D8 -2.42668 0.00002 -0.14354 -0.11492 -0.25847 -2.68515
D9 1.81904 -0.00132 -0.13085 -0.12364 -0.25449 1.56455
D10 -0.29827 -0.00065 -0.13526 -0.11864 -0.25393 -0.55220
D11 1.01951 -0.00031 0.00092 -0.00333 -0.00235 1.01716
D12 -1.02792 0.00031 -0.00767 -0.00443 -0.01216 -1.04008
D13 3.12530 0.00007 -0.00810 -0.00574 -0.01384 3.11146
D14 -3.13509 -0.00009 0.00196 -0.00171 0.00029 -3.13480
D15 1.10067 0.00053 -0.00662 -0.00281 -0.00953 1.09114
D16 -1.02930 0.00029 -0.00705 -0.00412 -0.01121 -1.04050
D17 -1.09400 -0.00066 0.00576 -0.00318 0.00269 -1.09131
D18 -3.14143 -0.00005 -0.00282 -0.00427 -0.00712 3.13464
D19 1.01180 -0.00029 -0.00325 -0.00559 -0.00880 1.00299
D20 -0.71825 -0.00055 -0.28710 -0.14869 -0.43583 -1.15408
D21 2.44806 -0.00096 -0.27615 -0.16261 -0.43877 2.00929
D22 1.39258 -0.00127 -0.28573 -0.15558 -0.44131 0.95128
D23 -1.72429 -0.00168 -0.27478 -0.16951 -0.44424 -2.16853
D24 -2.85258 0.00025 -0.29792 -0.14562 -0.44356 2.98705
D25 0.31374 -0.00017 -0.28697 -0.15955 -0.44649 -0.13276
D26 -0.03700 0.00051 -0.01039 0.01277 0.00241 -0.03459
D27 3.10564 0.00066 -0.01265 0.01436 0.00173 3.10737
D28 3.12998 0.00012 0.00078 -0.00128 -0.00054 3.12944
D29 -0.01057 0.00027 -0.00149 0.00030 -0.00121 -0.01178
Item Value Threshold Converged?
Maximum Force 0.004762 0.000450 NO
RMS Force 0.001306 0.000300 NO
Maximum Displacement 0.819625 0.001800 NO
RMS Displacement 0.277624 0.001200 NO
Predicted change in Energy=-2.616251D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.142560 0.457059 -0.087136
2 1 0 -0.227116 1.115108 0.755513
3 1 0 0.826258 0.378887 -0.543588
4 6 0 -1.174946 -0.213647 -0.541752
5 1 0 -1.044365 -0.848673 -1.397832
6 6 0 -2.561629 -0.172751 0.073887
7 1 0 -2.708426 0.770909 0.581005
8 1 0 -2.632798 -0.948360 0.829210
9 6 0 -3.671439 -0.378399 -0.992447
10 1 0 -3.521778 -1.331371 -1.493195
11 1 0 -3.618584 0.391733 -1.749914
12 6 0 -5.039890 -0.378322 -0.369174
13 1 0 -5.256476 -1.196653 0.292652
14 6 0 -5.965361 0.523506 -0.598732
15 1 0 -5.783442 1.359732 -1.243771
16 1 0 -6.939354 0.460865 -0.150920
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072490 0.000000
3 H 1.073809 1.827369 0.000000
4 C 1.312381 2.084915 2.087083 0.000000
5 H 2.058182 3.026752 2.394967 1.073863 0.000000
6 C 2.504892 2.751935 3.487600 1.517753 2.219216
7 H 2.669941 2.511141 3.729930 2.140443 3.050893
8 H 3.002695 3.170275 3.951104 2.131824 2.737293
9 C 3.737722 4.141170 4.583038 2.542193 2.699448
10 H 4.073647 4.679396 4.767825 2.768063 2.525801
11 H 3.853809 4.278141 4.605650 2.792402 2.879093
12 C 4.976068 5.163144 5.917388 3.872298 4.152540
13 H 5.388056 5.554543 6.338870 4.280353 4.552001
14 C 5.845610 5.925489 6.793382 4.847134 5.170845
15 H 5.828565 5.910139 6.718664 4.920019 5.230645
16 H 6.797094 6.804689 7.775965 5.816882 6.166083
6 7 8 9 10
6 C 0.000000
7 H 1.081301 0.000000
8 H 1.084964 1.738739 0.000000
9 C 1.552752 2.173489 2.173031 0.000000
10 H 2.172564 3.063239 2.516057 1.086878 0.000000
11 H 2.182211 2.530878 3.069121 1.081505 1.744811
12 C 2.525934 2.767544 2.748665 1.503704 2.115748
13 H 2.891096 3.232183 2.689467 2.198491 2.493306
14 C 3.538725 3.472839 3.912976 2.496101 3.195580
15 H 3.803263 3.623844 4.421662 2.746784 3.524113
16 H 4.429050 4.304950 4.636054 3.477326 4.085785
11 12 13 14 15
11 H 0.000000
12 C 2.125920 0.000000
13 H 3.062309 1.074518 0.000000
14 C 2.617239 1.312435 2.063015 0.000000
15 H 2.424832 2.082936 3.028761 1.071655 0.000000
16 H 3.686336 2.088022 2.403373 1.073835 1.827133
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.970654 -0.437403 -0.138138
2 1 0 -2.951477 -1.455286 0.199179
3 1 0 -3.905088 -0.073327 -0.521999
4 6 0 -1.901900 0.322748 -0.090397
5 1 0 -1.966345 1.331134 -0.453972
6 6 0 -0.561032 -0.118477 0.467247
7 1 0 -0.460198 -1.190711 0.370506
8 1 0 -0.532531 0.104057 1.528762
9 6 0 0.621280 0.590546 -0.247220
10 1 0 0.517262 1.667125 -0.140160
11 1 0 0.611259 0.372880 -1.306548
12 6 0 1.943915 0.179880 0.338541
13 1 0 2.124362 0.482807 1.353559
14 6 0 2.872312 -0.486397 -0.306936
15 1 0 2.725095 -0.815150 -1.316239
16 1 0 3.814141 -0.728914 0.148329
---------------------------------------------------------------------
Rotational constants (GHZ): 14.2649481 1.3567444 1.3340631
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 212.6891601086 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.690247667 A.U. after 14 cycles
Convg = 0.3491D-08 -V/T = 2.0016
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.003332833 0.002897534 -0.000368640
2 1 0.001097803 0.001128949 0.001534993
3 1 -0.000096716 0.000562015 0.000566189
4 6 -0.002789801 -0.000501862 0.001263840
5 1 -0.001726133 -0.003050869 -0.000762291
6 6 0.003613146 -0.001512792 -0.006556659
7 1 -0.001452421 0.001950078 -0.000337478
8 1 -0.002151214 -0.002808102 -0.000802845
9 6 -0.000551899 -0.000904217 0.004044023
10 1 0.002676531 -0.000330694 0.000872809
11 1 0.002615979 0.002643049 0.000186185
12 6 -0.001758240 -0.003380439 -0.000378107
13 1 0.000829449 -0.001747673 0.001288652
14 6 -0.003155732 0.002195094 0.001084787
15 1 -0.001110670 0.001537035 -0.002184103
16 1 0.000627084 0.001322893 0.000548645
-------------------------------------------------------------------
Cartesian Forces: Max 0.006556659 RMS 0.002098327
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006354446 RMS 0.001853211
Search for a local minimum.
Step number 10 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10
Trust test= 7.11D-01 RLast= 1.25D+00 DXMaxT set to 8.49D-01
Eigenvalues --- 0.00086 0.00237 0.00352 0.01238 0.01279
Eigenvalues --- 0.02656 0.02681 0.02685 0.02688 0.03998
Eigenvalues --- 0.04039 0.05279 0.05307 0.09065 0.09529
Eigenvalues --- 0.12607 0.12681 0.12762 0.13972 0.15857
Eigenvalues --- 0.16000 0.16001 0.16180 0.20062 0.21903
Eigenvalues --- 0.22039 0.23030 0.28223 0.29944 0.33022
Eigenvalues --- 0.36682 0.37201 0.37221 0.37226 0.37230
Eigenvalues --- 0.37230 0.37232 0.37277 0.37374 0.38018
Eigenvalues --- 0.53931 0.613491000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.88125036D-03.
Quartic linear search produced a step of 0.15609.
Iteration 1 RMS(Cart)= 0.11711120 RMS(Int)= 0.00665876
Iteration 2 RMS(Cart)= 0.01006672 RMS(Int)= 0.00013587
Iteration 3 RMS(Cart)= 0.00005132 RMS(Int)= 0.00013111
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013111
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02671 0.00181 -0.00026 0.00419 0.00394 2.03065
R2 2.02921 -0.00037 0.00006 -0.00077 -0.00072 2.02849
R3 2.48004 0.00635 -0.00026 0.00771 0.00745 2.48749
R4 2.02931 0.00220 -0.00025 0.00519 0.00493 2.03424
R5 2.86814 -0.00110 -0.00034 -0.00633 -0.00667 2.86147
R6 2.04336 0.00174 -0.00053 0.00383 0.00330 2.04666
R7 2.05028 0.00159 -0.00008 0.00419 0.00411 2.05439
R8 2.93428 -0.00405 0.00109 -0.00958 -0.00848 2.92579
R9 2.05390 0.00026 0.00013 0.00152 0.00165 2.05555
R10 2.04375 0.00188 -0.00039 0.00538 0.00500 2.04874
R11 2.84159 0.00431 -0.00269 -0.00092 -0.00362 2.83797
R12 2.03054 0.00196 -0.00012 0.00523 0.00510 2.03565
R13 2.48014 0.00614 -0.00024 0.00749 0.00724 2.48739
R14 2.02513 0.00233 -0.00040 0.00470 0.00430 2.02944
R15 2.02925 -0.00042 0.00007 -0.00081 -0.00075 2.02851
A1 2.03731 -0.00129 0.00041 -0.00707 -0.00667 2.03065
A2 2.12201 0.00115 -0.00035 0.00650 0.00615 2.12816
A3 2.12384 0.00014 -0.00006 0.00060 0.00054 2.12438
A4 2.07454 0.00177 -0.00029 0.01170 0.01140 2.08595
A5 2.17055 0.00140 -0.00025 0.00505 0.00479 2.17534
A6 2.03800 -0.00317 0.00054 -0.01667 -0.01614 2.02186
A7 1.91536 -0.00002 0.00019 0.00256 0.00278 1.91814
A8 1.89975 0.00028 -0.00066 0.00566 0.00502 1.90477
A9 1.95076 0.00285 -0.00048 0.00882 0.00838 1.95914
A10 1.86343 0.00157 -0.00029 0.01278 0.01236 1.87579
A11 1.91837 -0.00236 0.00071 -0.01592 -0.01524 1.90314
A12 1.91402 -0.00237 0.00054 -0.01358 -0.01308 1.90094
A13 1.91145 -0.00227 0.00045 -0.01405 -0.01363 1.89782
A14 1.93022 -0.00257 0.00156 -0.01819 -0.01665 1.91357
A15 1.94528 0.00135 -0.00107 0.00144 0.00040 1.94568
A16 1.87020 0.00117 0.00028 0.01165 0.01170 1.88191
A17 1.89265 0.00130 -0.00113 0.01199 0.01083 1.90347
A18 1.91213 0.00109 -0.00008 0.00811 0.00798 1.92011
A19 2.02494 -0.00152 -0.00062 -0.01320 -0.01430 2.01064
A20 2.17641 0.00065 0.00029 0.00420 0.00400 2.18041
A21 2.08164 0.00089 0.00034 0.01008 0.00992 2.09155
A22 2.11971 0.00113 -0.00056 0.00551 0.00495 2.12466
A23 2.12535 0.00014 0.00008 0.00114 0.00121 2.12657
A24 2.03812 -0.00127 0.00048 -0.00665 -0.00617 2.03195
D1 3.12514 0.00025 -0.00094 0.00435 0.00338 3.12852
D2 -0.03138 0.00032 -0.00183 0.01052 0.00871 -0.02267
D3 -0.00983 0.00005 -0.00062 0.00008 -0.00056 -0.01040
D4 3.11683 0.00012 -0.00151 0.00625 0.00477 3.12160
D5 0.47108 0.00016 -0.03947 -0.15291 -0.19235 0.27873
D6 -1.56240 -0.00187 -0.03885 -0.17293 -0.21177 -1.77417
D7 2.60404 -0.00093 -0.03876 -0.16539 -0.20414 2.39989
D8 -2.68515 0.00027 -0.04034 -0.14664 -0.18699 -2.87214
D9 1.56455 -0.00177 -0.03972 -0.16666 -0.20641 1.35814
D10 -0.55220 -0.00082 -0.03964 -0.15912 -0.19878 -0.75098
D11 1.01716 -0.00076 -0.00037 -0.01165 -0.01198 1.00518
D12 -1.04008 0.00074 -0.00190 -0.00641 -0.00834 -1.04842
D13 3.11146 0.00023 -0.00216 -0.00502 -0.00719 3.10427
D14 -3.13480 -0.00050 0.00004 -0.01352 -0.01348 3.13490
D15 1.09114 0.00100 -0.00149 -0.00828 -0.00984 1.08130
D16 -1.04050 0.00049 -0.00175 -0.00689 -0.00869 -1.04919
D17 -1.09131 -0.00138 0.00042 -0.01534 -0.01485 -1.10615
D18 3.13464 0.00013 -0.00111 -0.01010 -0.01120 3.12344
D19 1.00299 -0.00039 -0.00137 -0.00871 -0.01006 0.99294
D20 -1.15408 0.00048 -0.06803 0.01178 -0.05641 -1.21049
D21 2.00929 -0.00050 -0.06849 -0.04678 -0.11511 1.89418
D22 0.95128 -0.00064 -0.06888 0.00309 -0.06601 0.88527
D23 -2.16853 -0.00163 -0.06934 -0.05547 -0.12471 -2.29324
D24 2.98705 0.00208 -0.06923 0.02825 -0.04108 2.94598
D25 -0.13276 0.00110 -0.06969 -0.03031 -0.09978 -0.23254
D26 -0.03459 0.00157 0.00038 0.07464 0.07524 0.04065
D27 3.10737 0.00165 0.00027 0.07112 0.07160 -3.10421
D28 3.12944 0.00059 -0.00008 0.01459 0.01428 -3.13946
D29 -0.01178 0.00066 -0.00019 0.01106 0.01065 -0.00113
Item Value Threshold Converged?
Maximum Force 0.006354 0.000450 NO
RMS Force 0.001853 0.000300 NO
Maximum Displacement 0.367184 0.001800 NO
RMS Displacement 0.117887 0.001200 NO
Predicted change in Energy=-1.208696D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.196283 0.530891 -0.131629
2 1 0 -0.338019 1.309414 0.595364
3 1 0 0.787150 0.446296 -0.553479
4 6 0 -1.174285 -0.274339 -0.489151
5 1 0 -0.992106 -1.033506 -1.230281
6 6 0 -2.576880 -0.230334 0.079761
7 1 0 -2.736326 0.708714 0.595277
8 1 0 -2.690220 -1.027243 0.810487
9 6 0 -3.659062 -0.395628 -1.015081
10 1 0 -3.490264 -1.336613 -1.533985
11 1 0 -3.568271 0.404557 -1.740919
12 6 0 -5.040612 -0.401191 -0.426305
13 1 0 -5.285248 -1.270190 0.161394
14 6 0 -5.916259 0.573811 -0.549498
15 1 0 -5.705138 1.452729 -1.129377
16 1 0 -6.880086 0.532254 -0.078773
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074573 0.000000
3 H 1.073430 1.825053 0.000000
4 C 1.316323 2.093750 2.090617 0.000000
5 H 2.070679 3.041396 2.411147 1.076475 0.000000
6 C 2.508265 2.765713 3.489344 1.514223 2.207444
7 H 2.647987 2.472391 3.715291 2.140643 3.067621
8 H 3.087894 3.322513 4.015448 2.134007 2.654876
9 C 3.691851 4.065714 4.548704 2.542721 2.750609
10 H 4.037881 4.633814 4.736711 2.753881 2.534739
11 H 3.738459 4.087972 4.514581 2.785496 2.994228
12 C 4.941977 5.107284 5.890434 3.868918 4.175715
13 H 5.406230 5.596227 6.350699 4.279596 4.519275
14 C 5.735380 5.741828 6.704623 4.817605 5.224387
15 H 5.673868 5.639259 6.595026 4.890939 5.329561
16 H 6.684012 6.622468 7.682398 5.777125 6.200474
6 7 8 9 10
6 C 0.000000
7 H 1.083047 0.000000
8 H 1.087139 1.749854 0.000000
9 C 1.548263 2.159691 2.161086 0.000000
10 H 2.159236 3.047218 2.496463 1.087753 0.000000
11 H 2.168137 2.498490 3.054619 1.084149 1.755158
12 C 2.520966 2.754133 2.728724 1.501789 2.122627
13 H 2.902278 3.255967 2.685985 2.189391 2.469957
14 C 3.492001 3.382408 3.849709 2.500304 3.241047
15 H 3.752428 3.513095 4.359251 2.759695 3.584662
16 H 4.373128 4.201931 4.558266 3.480321 4.135359
11 12 13 14 15
11 H 0.000000
12 C 2.131954 0.000000
13 H 3.061304 1.077217 0.000000
14 C 2.638405 1.316269 2.074580 0.000000
15 H 2.457407 2.091154 3.042481 1.073932 0.000000
16 H 3.707716 2.091832 2.418676 1.073439 1.825253
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.915275 0.523732 -0.077890
2 1 0 2.828475 1.506975 0.346851
3 1 0 3.869225 0.269283 -0.499183
4 6 0 1.907524 -0.323081 -0.085043
5 1 0 2.034019 -1.294232 -0.531879
6 6 0 0.544036 -0.043346 0.511215
7 1 0 0.428130 1.019570 0.683746
8 1 0 0.467638 -0.540732 1.474874
9 6 0 -0.606617 -0.535561 -0.400290
10 1 0 -0.481613 -1.601749 -0.575856
11 1 0 -0.552376 -0.032708 -1.359236
12 6 0 -1.948425 -0.296357 0.230344
13 1 0 -2.165668 -0.905840 1.091584
14 6 0 -2.818778 0.606593 -0.169320
15 1 0 -2.634376 1.229135 -1.024754
16 1 0 -3.751547 0.758415 0.339760
---------------------------------------------------------------------
Rotational constants (GHZ): 13.1360436 1.3930570 1.3546165
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 212.9984863544 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.691551007 A.U. after 13 cycles
Convg = 0.5655D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000367281 0.000458175 -0.001149132
2 1 0.000048221 -0.000162471 0.000168336
3 1 -0.000008528 0.000201250 -0.000028091
4 6 -0.001054555 0.000651178 0.000910978
5 1 0.000008808 -0.001204041 0.000644496
6 6 0.002080255 0.000350305 -0.000349083
7 1 -0.000133682 0.000102456 0.000796226
8 1 -0.000601234 -0.000620131 -0.000392025
9 6 0.001513372 -0.000934153 -0.004076598
10 1 0.000955139 0.000973373 -0.000493405
11 1 0.001186460 0.000090415 0.000276138
12 6 -0.002782944 0.000099900 0.003961797
13 1 -0.000706956 0.000509772 0.000361273
14 6 -0.000136674 -0.001065633 -0.000116452
15 1 0.000103536 0.000648464 -0.000049119
16 1 -0.000103937 -0.000098861 -0.000465340
-------------------------------------------------------------------
Cartesian Forces: Max 0.004076598 RMS 0.001133627
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.004783754 RMS 0.000777832
Search for a local minimum.
Step number 11 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 10 11
Trust test= 1.08D+00 RLast= 5.51D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00075 0.00237 0.00300 0.01255 0.01405
Eigenvalues --- 0.02667 0.02681 0.02685 0.02985 0.03993
Eigenvalues --- 0.04055 0.05323 0.05402 0.08658 0.09117
Eigenvalues --- 0.12608 0.12721 0.13034 0.14174 0.15958
Eigenvalues --- 0.16000 0.16001 0.16220 0.20098 0.21904
Eigenvalues --- 0.21990 0.24836 0.28138 0.29226 0.32550
Eigenvalues --- 0.36589 0.37172 0.37222 0.37225 0.37230
Eigenvalues --- 0.37230 0.37231 0.37253 0.37278 0.37882
Eigenvalues --- 0.53931 0.620031000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.20172080D-03.
Quartic linear search produced a step of 0.41376.
Iteration 1 RMS(Cart)= 0.09721020 RMS(Int)= 0.02963108
Iteration 2 RMS(Cart)= 0.04746279 RMS(Int)= 0.00111129
Iteration 3 RMS(Cart)= 0.00155936 RMS(Int)= 0.00007229
Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00007228
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007228
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03065 -0.00001 0.00163 -0.00164 -0.00001 2.03064
R2 2.02849 -0.00001 -0.00030 0.00022 -0.00008 2.02841
R3 2.48749 -0.00021 0.00308 -0.00332 -0.00024 2.48725
R4 2.03424 0.00041 0.00204 -0.00063 0.00141 2.03565
R5 2.86147 -0.00148 -0.00276 -0.00575 -0.00851 2.85296
R6 2.04666 0.00049 0.00136 -0.00036 0.00100 2.04766
R7 2.05439 0.00025 0.00170 -0.00068 0.00102 2.05541
R8 2.92579 0.00038 -0.00351 0.00647 0.00296 2.92875
R9 2.05555 -0.00046 0.00068 -0.00262 -0.00194 2.05362
R10 2.04874 -0.00002 0.00207 -0.00166 0.00041 2.04915
R11 2.83797 0.00478 -0.00150 0.01613 0.01463 2.85260
R12 2.03565 -0.00005 0.00211 -0.00192 0.00019 2.03584
R13 2.48739 -0.00023 0.00300 -0.00338 -0.00038 2.48701
R14 2.02944 0.00058 0.00178 0.00002 0.00180 2.03124
R15 2.02851 -0.00011 -0.00031 -0.00011 -0.00042 2.02808
A1 2.03065 -0.00008 -0.00276 0.00265 -0.00011 2.03053
A2 2.12816 -0.00011 0.00254 -0.00373 -0.00119 2.12696
A3 2.12438 0.00019 0.00022 0.00109 0.00131 2.12569
A4 2.08595 0.00020 0.00472 -0.00072 0.00399 2.08994
A5 2.17534 0.00045 0.00198 -0.00016 0.00181 2.17715
A6 2.02186 -0.00065 -0.00668 0.00092 -0.00577 2.01610
A7 1.91814 0.00048 0.00115 0.00297 0.00412 1.92225
A8 1.90477 0.00043 0.00208 0.00043 0.00250 1.90728
A9 1.95914 -0.00082 0.00347 -0.00775 -0.00427 1.95487
A10 1.87579 -0.00009 0.00512 -0.00208 0.00297 1.87876
A11 1.90314 0.00005 -0.00631 0.00411 -0.00220 1.90093
A12 1.90094 -0.00002 -0.00541 0.00253 -0.00289 1.89805
A13 1.89782 -0.00004 -0.00564 0.00311 -0.00249 1.89533
A14 1.91357 -0.00043 -0.00689 -0.00388 -0.01077 1.90280
A15 1.94568 -0.00136 0.00016 -0.01006 -0.00987 1.93581
A16 1.88191 -0.00038 0.00484 -0.00622 -0.00160 1.88031
A17 1.90347 0.00117 0.00448 0.01132 0.01576 1.91923
A18 1.92011 0.00107 0.00330 0.00588 0.00905 1.92916
A19 2.01064 0.00120 -0.00592 0.01186 0.00572 2.01636
A20 2.18041 -0.00055 0.00166 -0.00423 -0.00280 2.17761
A21 2.09155 -0.00064 0.00410 -0.00643 -0.00256 2.08900
A22 2.12466 0.00010 0.00205 -0.00246 -0.00042 2.12424
A23 2.12657 0.00006 0.00050 0.00030 0.00079 2.12736
A24 2.03195 -0.00017 -0.00255 0.00214 -0.00042 2.03152
D1 3.12852 0.00018 0.00140 0.00456 0.00594 3.13445
D2 -0.02267 0.00023 0.00360 0.00867 0.01229 -0.01038
D3 -0.01040 0.00010 -0.00023 0.00275 0.00249 -0.00790
D4 3.12160 0.00016 0.00197 0.00686 0.00885 3.13045
D5 0.27873 -0.00052 -0.07959 -0.21699 -0.29655 -0.01782
D6 -1.77417 -0.00094 -0.08762 -0.21645 -0.30406 -2.07823
D7 2.39989 -0.00068 -0.08447 -0.21490 -0.29936 2.10053
D8 -2.87214 -0.00046 -0.07737 -0.21302 -0.29039 3.12066
D9 1.35814 -0.00089 -0.08540 -0.21247 -0.29790 1.06024
D10 -0.75098 -0.00062 -0.08225 -0.21093 -0.29320 -1.04417
D11 1.00518 -0.00051 -0.00496 -0.01918 -0.02412 0.98105
D12 -1.04842 0.00022 -0.00345 -0.01129 -0.01473 -1.06315
D13 3.10427 0.00007 -0.00298 -0.00935 -0.01235 3.09192
D14 3.13490 -0.00041 -0.00558 -0.01769 -0.02327 3.11163
D15 1.08130 0.00032 -0.00407 -0.00979 -0.01387 1.06743
D16 -1.04919 0.00017 -0.00360 -0.00785 -0.01149 -1.06068
D17 -1.10615 -0.00051 -0.00614 -0.01645 -0.02256 -1.12872
D18 3.12344 0.00022 -0.00463 -0.00855 -0.01317 3.11027
D19 0.99294 0.00007 -0.00416 -0.00661 -0.01079 0.98215
D20 -1.21049 -0.00011 -0.02334 0.00069 -0.02273 -1.23322
D21 1.89418 0.00024 -0.04763 0.03861 -0.00895 1.88523
D22 0.88527 -0.00025 -0.02731 0.00568 -0.02180 0.86347
D23 -2.29324 0.00010 -0.05160 0.04359 -0.00802 -2.30126
D24 2.94598 0.00061 -0.01700 0.00833 -0.00865 2.93732
D25 -0.23254 0.00096 -0.04129 0.04624 0.00513 -0.22741
D26 0.04065 -0.00045 0.03113 -0.03101 0.00023 0.04088
D27 -3.10421 -0.00060 0.02963 -0.03863 -0.00889 -3.11310
D28 -3.13946 -0.00005 0.00591 0.00890 0.01470 -3.12476
D29 -0.00113 -0.00020 0.00441 0.00128 0.00558 0.00445
Item Value Threshold Converged?
Maximum Force 0.004784 0.000450 NO
RMS Force 0.000778 0.000300 NO
Maximum Displacement 0.504454 0.001800 NO
RMS Displacement 0.142932 0.001200 NO
Predicted change in Energy=-9.942351D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.265994 0.591065 -0.223695
2 1 0 -0.486031 1.486301 0.328418
3 1 0 0.729999 0.505259 -0.614590
4 6 0 -1.167538 -0.349584 -0.410161
5 1 0 -0.911845 -1.230504 -0.974968
6 6 0 -2.580366 -0.304439 0.120065
7 1 0 -2.736286 0.604235 0.689396
8 1 0 -2.739052 -1.145415 0.791346
9 6 0 -3.630179 -0.370556 -1.018129
10 1 0 -3.449968 -1.267876 -1.604060
11 1 0 -3.496259 0.483655 -1.672525
12 6 0 -5.031683 -0.393703 -0.457829
13 1 0 -5.316890 -1.304443 0.041999
14 6 0 -5.882118 0.608650 -0.521730
15 1 0 -5.637246 1.526105 -1.025405
16 1 0 -6.860451 0.550872 -0.084328
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074567 0.000000
3 H 1.073389 1.824949 0.000000
4 C 1.316196 2.092947 2.091219 0.000000
5 H 2.073559 3.043216 2.416277 1.077221 0.000000
6 C 2.505278 2.763403 3.486237 1.509722 2.200149
7 H 2.633677 2.443766 3.704768 2.140039 3.076517
8 H 3.187741 3.495188 4.090929 2.132281 2.542792
9 C 3.587978 3.891886 4.465541 2.536665 2.851441
10 H 3.936847 4.483847 4.647062 2.734619 2.615191
11 H 3.541928 3.751072 4.356713 2.776831 3.178698
12 C 4.872000 4.981521 5.833497 3.864691 4.235650
13 H 5.401397 5.586366 6.345943 4.281743 4.521516
14 C 5.624055 5.532701 6.613578 4.812268 5.318978
15 H 5.510662 5.326297 6.461634 4.886208 5.470910
16 H 6.596052 6.455898 7.609086 5.772889 6.273153
6 7 8 9 10
6 C 0.000000
7 H 1.083576 0.000000
8 H 1.087677 1.752620 0.000000
9 C 1.549828 2.159840 2.160721 0.000000
10 H 2.158015 3.045338 2.501673 1.086726 0.000000
11 H 2.161789 2.484104 3.049245 1.084364 1.753480
12 C 2.520096 2.753335 2.716922 1.509531 2.140058
13 H 2.914561 3.274399 2.689248 2.200229 2.489226
14 C 3.485284 3.370921 3.831420 2.505292 3.257015
15 H 3.742661 3.493703 4.340177 2.761466 3.595186
16 H 4.369492 4.196455 4.542040 3.486498 4.153170
11 12 13 14 15
11 H 0.000000
12 C 2.145407 0.000000
13 H 3.074343 1.077320 0.000000
14 C 2.651845 1.316068 2.072969 0.000000
15 H 2.467650 2.091534 3.042036 1.074884 0.000000
16 H 3.720844 2.091917 2.416761 1.073216 1.825633
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.835701 0.600625 -0.049795
2 1 0 2.650739 1.568597 0.378590
3 1 0 3.808185 0.446953 -0.477374
4 6 0 1.920765 -0.345559 -0.049863
5 1 0 2.140696 -1.301639 -0.494775
6 6 0 0.539581 -0.206831 0.543725
7 1 0 0.419653 0.776099 0.983728
8 1 0 0.414172 -0.940587 1.336767
9 6 0 -0.571746 -0.422449 -0.514777
10 1 0 -0.428425 -1.396836 -0.974128
11 1 0 -0.470069 0.327142 -1.291707
12 6 0 -1.940289 -0.347123 0.117759
13 1 0 -2.201818 -1.172938 0.758267
14 6 0 -2.788164 0.646347 -0.043980
15 1 0 -2.567088 1.478765 -0.687081
16 1 0 -3.741133 0.664391 0.449293
---------------------------------------------------------------------
Rotational constants (GHZ): 12.2861400 1.4291512 1.3799461
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3639440359 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692414432 A.U. after 13 cycles
Convg = 0.5421D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000116810 0.000028405 -0.000742253
2 1 0.000089641 -0.000264893 0.000383545
3 1 -0.000091702 0.000292598 -0.000367410
4 6 -0.000382024 -0.000441568 0.000640179
5 1 0.000173766 0.000016481 0.000210829
6 6 0.001225913 0.000187449 0.001152066
7 1 -0.000058040 -0.000154556 0.000279325
8 1 -0.000162301 0.000317116 -0.000209276
9 6 0.000229747 0.000256549 -0.000986145
10 1 -0.000770334 0.000253379 -0.000332924
11 1 -0.000372367 -0.000195682 0.000434208
12 6 -0.000212669 -0.000954265 -0.000534691
13 1 0.000380058 0.000606248 0.000678265
14 6 0.000135639 -0.000132566 -0.001176344
15 1 0.000038313 0.000184341 0.000634670
16 1 -0.000106831 0.000000965 -0.000064046
-------------------------------------------------------------------
Cartesian Forces: Max 0.001225913 RMS 0.000485175
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001447994 RMS 0.000379624
Search for a local minimum.
Step number 12 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12
Trust test= 8.68D-01 RLast= 7.31D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00147 0.00211 0.00237 0.01265 0.01440
Eigenvalues --- 0.02647 0.02683 0.02722 0.02937 0.04026
Eigenvalues --- 0.04106 0.05343 0.05416 0.08725 0.09108
Eigenvalues --- 0.12545 0.12689 0.13048 0.14178 0.15904
Eigenvalues --- 0.16000 0.16021 0.16192 0.20069 0.21887
Eigenvalues --- 0.22221 0.24606 0.27621 0.29336 0.32564
Eigenvalues --- 0.36615 0.37150 0.37215 0.37227 0.37230
Eigenvalues --- 0.37230 0.37241 0.37247 0.37279 0.37885
Eigenvalues --- 0.53933 0.619961000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.04258873D-04.
Quartic linear search produced a step of 0.14705.
Iteration 1 RMS(Cart)= 0.05135786 RMS(Int)= 0.00089384
Iteration 2 RMS(Cart)= 0.00131984 RMS(Int)= 0.00003092
Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00003091
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03064 -0.00004 0.00000 0.00034 0.00034 2.03098
R2 2.02841 0.00003 -0.00001 -0.00002 -0.00004 2.02838
R3 2.48725 -0.00014 -0.00004 0.00065 0.00062 2.48787
R4 2.03565 -0.00008 0.00021 0.00021 0.00042 2.03608
R5 2.85296 -0.00034 -0.00125 -0.00126 -0.00252 2.85045
R6 2.04766 0.00003 0.00015 0.00074 0.00089 2.04855
R7 2.05541 -0.00035 0.00015 -0.00090 -0.00075 2.05467
R8 2.92875 0.00145 0.00043 0.00399 0.00442 2.93317
R9 2.05362 -0.00016 -0.00029 -0.00063 -0.00091 2.05270
R10 2.04915 -0.00046 0.00006 -0.00075 -0.00069 2.04846
R11 2.85260 -0.00038 0.00215 0.00079 0.00295 2.85555
R12 2.03584 -0.00030 0.00003 -0.00053 -0.00050 2.03534
R13 2.48701 0.00003 -0.00006 0.00105 0.00099 2.48800
R14 2.03124 -0.00013 0.00026 0.00021 0.00047 2.03171
R15 2.02808 0.00007 -0.00006 0.00010 0.00004 2.02813
A1 2.03053 -0.00002 -0.00002 -0.00093 -0.00095 2.02959
A2 2.12696 -0.00015 -0.00018 -0.00037 -0.00054 2.12642
A3 2.12569 0.00017 0.00019 0.00130 0.00149 2.12718
A4 2.08994 -0.00021 0.00059 -0.00058 -0.00013 2.08981
A5 2.17715 0.00015 0.00027 0.00134 0.00147 2.17862
A6 2.01610 0.00007 -0.00085 -0.00068 -0.00166 2.01443
A7 1.92225 0.00046 0.00061 0.00307 0.00366 1.92592
A8 1.90728 0.00047 0.00037 0.00378 0.00414 1.91141
A9 1.95487 -0.00129 -0.00063 -0.00578 -0.00641 1.94845
A10 1.87876 -0.00028 0.00044 0.00012 0.00055 1.87931
A11 1.90093 0.00037 -0.00032 -0.00008 -0.00040 1.90054
A12 1.89805 0.00029 -0.00043 -0.00095 -0.00137 1.89667
A13 1.89533 0.00030 -0.00037 0.00395 0.00359 1.89892
A14 1.90280 -0.00003 -0.00158 -0.00100 -0.00258 1.90022
A15 1.93581 0.00079 -0.00145 0.00563 0.00418 1.93999
A16 1.88031 0.00006 -0.00023 -0.00031 -0.00056 1.87975
A17 1.91923 -0.00069 0.00232 -0.00424 -0.00194 1.91729
A18 1.92916 -0.00044 0.00133 -0.00405 -0.00273 1.92643
A19 2.01636 0.00026 0.00084 0.00099 0.00182 2.01817
A20 2.17761 -0.00045 -0.00041 -0.00226 -0.00269 2.17492
A21 2.08900 0.00020 -0.00038 0.00105 0.00066 2.08965
A22 2.12424 0.00022 -0.00006 0.00248 0.00237 2.12661
A23 2.12736 -0.00006 0.00012 -0.00044 -0.00037 2.12699
A24 2.03152 -0.00015 -0.00006 -0.00184 -0.00195 2.02957
D1 3.13445 0.00023 0.00087 0.00329 0.00415 3.13861
D2 -0.01038 0.00058 0.00181 0.03422 0.03603 0.02565
D3 -0.00790 0.00023 0.00037 0.00238 0.00274 -0.00516
D4 3.13045 0.00058 0.00130 0.03331 0.03462 -3.11812
D5 -0.01782 -0.00021 -0.04361 -0.03877 -0.08236 -0.10018
D6 -2.07823 -0.00043 -0.04471 -0.04301 -0.08773 -2.16596
D7 2.10053 -0.00029 -0.04402 -0.04064 -0.08465 2.01588
D8 3.12066 0.00012 -0.04270 -0.00901 -0.05171 3.06895
D9 1.06024 -0.00010 -0.04381 -0.01326 -0.05708 1.00316
D10 -1.04417 0.00005 -0.04312 -0.01088 -0.05401 -1.09818
D11 0.98105 0.00010 -0.00355 -0.00641 -0.00996 0.97109
D12 -1.06315 -0.00012 -0.00217 -0.00770 -0.00986 -1.07301
D13 3.09192 -0.00006 -0.00182 -0.00560 -0.00741 3.08451
D14 3.11163 0.00009 -0.00342 -0.00639 -0.00981 3.10182
D15 1.06743 -0.00013 -0.00204 -0.00768 -0.00971 1.05772
D16 -1.06068 -0.00007 -0.00169 -0.00558 -0.00727 -1.06795
D17 -1.12872 0.00013 -0.00332 -0.00682 -0.01014 -1.13886
D18 3.11027 -0.00009 -0.00194 -0.00811 -0.01004 3.10022
D19 0.98215 -0.00003 -0.00159 -0.00601 -0.00760 0.97456
D20 -1.23322 0.00024 -0.00334 0.11005 0.10671 -1.12651
D21 1.88523 0.00011 -0.00132 0.09912 0.09781 1.98304
D22 0.86347 0.00067 -0.00321 0.11583 0.11261 0.97609
D23 -2.30126 0.00055 -0.00118 0.10490 0.10371 -2.19755
D24 2.93732 0.00005 -0.00127 0.11028 0.10902 3.04634
D25 -0.22741 -0.00008 0.00075 0.09935 0.10012 -0.12729
D26 0.04088 -0.00048 0.00003 -0.01627 -0.01623 0.02465
D27 -3.11310 -0.00002 -0.00131 0.00339 0.00208 -3.11102
D28 -3.12476 -0.00060 0.00216 -0.02762 -0.02546 3.13297
D29 0.00445 -0.00014 0.00082 -0.00797 -0.00715 -0.00270
Item Value Threshold Converged?
Maximum Force 0.001448 0.000450 NO
RMS Force 0.000380 0.000300 NO
Maximum Displacement 0.125515 0.001800 NO
RMS Displacement 0.051439 0.001200 NO
Predicted change in Energy=-1.872650D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.273104 0.589024 -0.248957
2 1 0 -0.493458 1.487465 0.298154
3 1 0 0.711447 0.518656 -0.670657
4 6 0 -1.160952 -0.372536 -0.391660
5 1 0 -0.904795 -1.257989 -0.949552
6 6 0 -2.569401 -0.331359 0.146687
7 1 0 -2.715556 0.555597 0.752575
8 1 0 -2.740936 -1.197006 0.781836
9 6 0 -3.619460 -0.337832 -0.996360
10 1 0 -3.446036 -1.205739 -1.626111
11 1 0 -3.478101 0.546304 -1.607406
12 6 0 -5.025728 -0.376823 -0.444741
13 1 0 -5.287584 -1.267626 0.101108
14 6 0 -5.902164 0.598711 -0.561411
15 1 0 -5.674203 1.505689 -1.091824
16 1 0 -6.881877 0.535087 -0.127874
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074747 0.000000
3 H 1.073370 1.824550 0.000000
4 C 1.316524 2.093082 2.092352 0.000000
5 H 2.073963 3.043597 2.417951 1.077445 0.000000
6 C 2.505318 2.764163 3.486336 1.508391 2.198020
7 H 2.640029 2.452059 3.710970 2.141845 3.076554
8 H 3.215996 3.534330 4.119731 2.133822 2.524448
9 C 3.551869 3.844393 4.426783 2.532021 2.866755
10 H 3.896823 4.435522 4.601206 2.727583 2.630279
11 H 3.481266 3.664019 4.293085 2.773353 3.210942
12 C 4.853722 4.956705 5.811032 3.865143 4.244216
13 H 5.358610 5.532901 6.306726 4.251247 4.506974
14 C 5.637733 5.548227 6.614997 4.842647 5.345248
15 H 5.542794 5.363999 6.475194 4.938360 5.514110
16 H 6.610102 6.473053 7.612716 5.798478 6.294107
6 7 8 9 10
6 C 0.000000
7 H 1.084045 0.000000
8 H 1.087282 1.753031 0.000000
9 C 1.552168 2.161951 2.161473 0.000000
10 H 2.162370 3.048615 2.509074 1.086243 0.000000
11 H 2.161683 2.480136 3.048117 1.084000 1.752436
12 C 2.526934 2.764031 2.719827 1.511090 2.139664
13 H 2.875273 3.219298 2.637004 2.202633 2.525552
14 C 3.531819 3.447156 3.875857 2.505400 3.228341
15 H 3.814244 3.613596 4.406724 2.762183 3.549934
16 H 4.407217 4.258385 4.579858 3.487064 4.132818
11 12 13 14 15
11 H 0.000000
12 C 2.144551 0.000000
13 H 3.079544 1.077056 0.000000
14 C 2.640631 1.316594 2.073608 0.000000
15 H 2.451348 2.093583 3.043655 1.075135 0.000000
16 H 3.711445 2.092193 2.417431 1.073238 1.824759
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.823206 0.615422 -0.012459
2 1 0 2.633846 1.530672 0.518147
3 1 0 3.782299 0.530705 -0.486891
4 6 0 1.929097 -0.348904 -0.074742
5 1 0 2.153586 -1.251554 -0.618538
6 6 0 0.553412 -0.289183 0.541021
7 1 0 0.441467 0.616308 1.126432
8 1 0 0.418515 -1.134512 1.211398
9 6 0 -0.559750 -0.329646 -0.539931
10 1 0 -0.421941 -1.216873 -1.151292
11 1 0 -0.453623 0.534950 -1.185119
12 6 0 -1.932471 -0.349646 0.091438
13 1 0 -2.162595 -1.222763 0.678600
14 6 0 -2.814517 0.622982 -0.005560
15 1 0 -2.617366 1.512791 -0.575899
16 1 0 -3.768054 0.574131 0.484564
---------------------------------------------------------------------
Rotational constants (GHZ): 12.3634025 1.4236071 1.3783619
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2732879421 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692574308 A.U. after 12 cycles
Convg = 0.7682D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000334984 -0.000317943 0.000130156
2 1 -0.000114442 -0.000083970 -0.000144219
3 1 0.000073038 -0.000190831 0.000183545
4 6 -0.000092256 0.000574703 -0.001462216
5 1 0.000238758 0.000180258 0.000329680
6 6 -0.000144986 -0.000308557 0.001508046
7 1 0.000147934 -0.000297622 -0.000052423
8 1 -0.000023021 0.000232476 0.000023478
9 6 -0.000376346 0.000429641 0.000088877
10 1 -0.000243401 -0.000334408 -0.000169321
11 1 -0.000388600 -0.000241197 0.000028321
12 6 0.000944676 0.001135780 -0.000113051
13 1 0.000038052 -0.000089214 -0.000356815
14 6 0.000580726 0.000021337 0.000283199
15 1 -0.000053970 -0.000489268 0.000002075
16 1 -0.000251177 -0.000221184 -0.000279332
-------------------------------------------------------------------
Cartesian Forces: Max 0.001508046 RMS 0.000445030
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001349596 RMS 0.000319147
Search for a local minimum.
Step number 13 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 12 13
Trust test= 8.54D-01 RLast= 3.18D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00147 0.00197 0.00238 0.01310 0.01607
Eigenvalues --- 0.02634 0.02683 0.02880 0.03204 0.04069
Eigenvalues --- 0.04108 0.05353 0.05409 0.08581 0.08980
Eigenvalues --- 0.12610 0.12650 0.13019 0.14177 0.15949
Eigenvalues --- 0.15998 0.16005 0.16181 0.20180 0.21305
Eigenvalues --- 0.22126 0.24606 0.27915 0.28890 0.32538
Eigenvalues --- 0.36571 0.37191 0.37223 0.37227 0.37229
Eigenvalues --- 0.37230 0.37243 0.37268 0.37285 0.37881
Eigenvalues --- 0.53934 0.621611000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-6.67140505D-05.
Quartic linear search produced a step of -0.05514.
Iteration 1 RMS(Cart)= 0.01479736 RMS(Int)= 0.00008918
Iteration 2 RMS(Cart)= 0.00017305 RMS(Int)= 0.00001126
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001126
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03098 -0.00012 -0.00002 -0.00015 -0.00017 2.03081
R2 2.02838 0.00001 0.00000 0.00004 0.00004 2.02842
R3 2.48787 -0.00067 -0.00003 -0.00053 -0.00056 2.48731
R4 2.03608 -0.00026 -0.00002 -0.00059 -0.00061 2.03546
R5 2.85045 0.00012 0.00014 0.00037 0.00051 2.85095
R6 2.04855 -0.00029 -0.00005 -0.00059 -0.00064 2.04790
R7 2.05467 -0.00017 0.00004 -0.00063 -0.00059 2.05408
R8 2.93317 0.00021 -0.00024 0.00135 0.00110 2.93427
R9 2.05270 0.00033 0.00005 0.00067 0.00072 2.05342
R10 2.04846 -0.00026 0.00004 -0.00081 -0.00077 2.04769
R11 2.85555 -0.00135 -0.00016 -0.00459 -0.00476 2.85079
R12 2.03534 -0.00012 0.00003 -0.00037 -0.00034 2.03500
R13 2.48800 -0.00069 -0.00005 -0.00050 -0.00056 2.48744
R14 2.03171 -0.00043 -0.00003 -0.00099 -0.00102 2.03069
R15 2.02813 0.00013 0.00000 0.00039 0.00038 2.02851
A1 2.02959 0.00013 0.00005 0.00021 0.00026 2.02984
A2 2.12642 -0.00009 0.00003 -0.00033 -0.00030 2.12612
A3 2.12718 -0.00005 -0.00008 0.00011 0.00003 2.12721
A4 2.08981 -0.00013 0.00001 -0.00113 -0.00115 2.08866
A5 2.17862 -0.00021 -0.00008 -0.00015 -0.00026 2.17836
A6 2.01443 0.00035 0.00009 0.00160 0.00167 2.01610
A7 1.92592 0.00020 -0.00020 0.00036 0.00015 1.92607
A8 1.91141 0.00039 -0.00023 0.00359 0.00336 1.91478
A9 1.94845 -0.00106 0.00035 -0.00540 -0.00505 1.94341
A10 1.87931 -0.00022 -0.00003 -0.00026 -0.00029 1.87902
A11 1.90054 0.00038 0.00002 0.00052 0.00054 1.90108
A12 1.89667 0.00034 0.00008 0.00137 0.00145 1.89812
A13 1.89892 0.00002 -0.00020 0.00087 0.00068 1.89960
A14 1.90022 0.00024 0.00014 0.00269 0.00283 1.90305
A15 1.93999 0.00028 -0.00023 0.00327 0.00304 1.94303
A16 1.87975 0.00003 0.00003 0.00022 0.00024 1.87999
A17 1.91729 -0.00027 0.00011 -0.00414 -0.00404 1.91325
A18 1.92643 -0.00031 0.00015 -0.00290 -0.00276 1.92367
A19 2.01817 -0.00029 -0.00010 -0.00151 -0.00165 2.01653
A20 2.17492 0.00032 0.00015 0.00142 0.00153 2.17645
A21 2.08965 -0.00003 -0.00004 0.00051 0.00044 2.09009
A22 2.12661 -0.00013 -0.00013 0.00002 -0.00013 2.12648
A23 2.12699 0.00002 0.00002 0.00012 0.00011 2.12710
A24 2.02957 0.00011 0.00011 -0.00008 0.00001 2.02958
D1 3.13861 0.00005 -0.00023 0.00813 0.00789 -3.13668
D2 0.02565 -0.00026 -0.00199 -0.00631 -0.00829 0.01737
D3 -0.00516 -0.00007 -0.00015 0.00363 0.00347 -0.00169
D4 -3.11812 -0.00038 -0.00191 -0.01080 -0.01271 -3.13082
D5 -0.10018 0.00017 0.00454 -0.01716 -0.01262 -0.11279
D6 -2.16596 0.00008 0.00484 -0.01926 -0.01442 -2.18038
D7 2.01588 0.00008 0.00467 -0.01989 -0.01522 2.00066
D8 3.06895 -0.00012 0.00285 -0.03100 -0.02816 3.04079
D9 1.00316 -0.00021 0.00315 -0.03310 -0.02996 0.97320
D10 -1.09818 -0.00020 0.00298 -0.03373 -0.03076 -1.12893
D11 0.97109 0.00019 0.00055 0.00606 0.00661 0.97771
D12 -1.07301 0.00001 0.00054 0.00381 0.00436 -1.06865
D13 3.08451 0.00005 0.00041 0.00354 0.00395 3.08846
D14 3.10182 0.00002 0.00054 0.00335 0.00389 3.10571
D15 1.05772 -0.00017 0.00054 0.00110 0.00163 1.05935
D16 -1.06795 -0.00012 0.00040 0.00083 0.00123 -1.06672
D17 -1.13886 0.00015 0.00056 0.00409 0.00465 -1.13421
D18 3.10022 -0.00003 0.00055 0.00184 0.00239 3.10262
D19 0.97456 0.00001 0.00042 0.00157 0.00198 0.97654
D20 -1.12651 -0.00006 -0.00588 0.01975 0.01387 -1.11264
D21 1.98304 0.00027 -0.00539 0.03505 0.02965 2.01269
D22 0.97609 -0.00003 -0.00621 0.02022 0.01401 0.99010
D23 -2.19755 0.00030 -0.00572 0.03551 0.02979 -2.16776
D24 3.04634 -0.00034 -0.00601 0.01614 0.01014 3.05649
D25 -0.12729 -0.00001 -0.00552 0.03144 0.02592 -0.10137
D26 0.02465 0.00002 0.00089 -0.00462 -0.00373 0.02092
D27 -3.11102 -0.00052 -0.00011 -0.01796 -0.01808 -3.12910
D28 3.13297 0.00036 0.00140 0.01122 0.01263 -3.13758
D29 -0.00270 -0.00019 0.00039 -0.00211 -0.00171 -0.00441
Item Value Threshold Converged?
Maximum Force 0.001350 0.000450 NO
RMS Force 0.000319 0.000300 NO
Maximum Displacement 0.038756 0.001800 NO
RMS Displacement 0.014764 0.001200 NO
Predicted change in Energy=-3.420390D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.275516 0.589821 -0.258434
2 1 0 -0.498176 1.489990 0.284718
3 1 0 0.709884 0.518993 -0.678126
4 6 0 -1.160213 -0.375141 -0.394869
5 1 0 -0.898585 -1.264846 -0.942739
6 6 0 -2.564749 -0.339900 0.154753
7 1 0 -2.705853 0.539225 0.772527
8 1 0 -2.735949 -1.212820 0.779417
9 6 0 -3.618052 -0.328054 -0.986058
10 1 0 -3.452172 -1.190626 -1.625750
11 1 0 -3.476495 0.561381 -1.588585
12 6 0 -5.022442 -0.367473 -0.436578
13 1 0 -5.282525 -1.258514 0.109375
14 6 0 -5.906102 0.599179 -0.568381
15 1 0 -5.683591 1.500783 -1.109083
16 1 0 -6.891372 0.527621 -0.148383
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074660 0.000000
3 H 1.073392 1.824640 0.000000
4 C 1.316228 2.092568 2.092121 0.000000
5 H 2.072747 3.042383 2.416459 1.077119 0.000000
6 C 2.505133 2.763351 3.486346 1.508658 2.199118
7 H 2.640450 2.452702 3.711072 2.141934 3.076203
8 H 3.221860 3.543662 4.122788 2.136259 2.518817
9 C 3.541819 3.828026 4.420785 2.528378 2.876623
10 H 3.889819 4.422859 4.598206 2.726382 2.644395
11 H 3.466465 3.638950 4.284449 2.768969 3.224569
12 C 4.845767 4.943624 5.805491 3.862462 4.250609
13 H 5.349931 5.520417 6.299893 4.245947 4.508427
14 C 5.639118 5.546799 6.617382 4.847976 5.356301
15 H 5.549841 5.369481 6.482759 4.948752 5.529255
16 H 6.617063 6.479713 7.619697 5.807057 6.305350
6 7 8 9 10
6 C 0.000000
7 H 1.083705 0.000000
8 H 1.086971 1.752318 0.000000
9 C 1.552751 2.162615 2.162827 0.000000
10 H 2.163665 3.049772 2.509641 1.086624 0.000000
11 H 2.163981 2.483793 3.050185 1.083592 1.752570
12 C 2.527981 2.765976 2.724208 1.508573 2.134820
13 H 2.869184 3.211055 2.633646 2.199135 2.522986
14 C 3.545339 3.470335 3.892270 2.503875 3.216085
15 H 3.835697 3.651298 4.429297 2.761564 3.534099
16 H 4.423138 4.285648 4.599727 3.485470 4.118626
11 12 13 14 15
11 H 0.000000
12 C 2.140056 0.000000
13 H 3.075195 1.076876 0.000000
14 C 2.635381 1.316299 2.073457 0.000000
15 H 2.446155 2.092788 3.042896 1.074597 0.000000
16 H 3.706306 2.092163 2.417666 1.073441 1.824478
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.818795 0.619962 -0.000054
2 1 0 -2.625125 1.517964 -0.557707
3 1 0 -3.779219 0.552627 0.474524
4 6 0 -1.929830 -0.346560 0.089562
5 1 0 -2.162121 -1.233997 0.654082
6 6 0 -0.558302 -0.316149 -0.538159
7 1 0 -0.450292 0.560764 -1.165672
8 1 0 -0.424252 -1.191357 -1.168673
9 6 0 0.557420 -0.303179 0.541672
10 1 0 0.425938 -1.163416 1.192406
11 1 0 0.451757 0.588410 1.148366
12 6 0 1.928655 -0.347426 -0.085662
13 1 0 2.155829 -1.240713 -0.642521
14 6 0 2.820318 0.617641 -0.006752
15 1 0 2.630384 1.521390 0.542721
16 1 0 3.780300 0.542590 -0.481175
---------------------------------------------------------------------
Rotational constants (GHZ): 12.3910057 1.4232596 1.3782906
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3085157805 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692596640 A.U. after 13 cycles
Convg = 0.3801D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000110047 -0.000054384 0.000241418
2 1 -0.000078143 0.000008784 -0.000118020
3 1 -0.000071851 0.000001676 -0.000136416
4 6 0.000449208 -0.000409694 0.000481351
5 1 -0.000105725 0.000176633 -0.000231072
6 6 -0.000317993 0.000335776 -0.000267916
7 1 0.000107372 -0.000010459 -0.000032770
8 1 0.000198303 0.000028225 -0.000109354
9 6 -0.000112172 0.000153884 0.000203441
10 1 0.000128540 -0.000132707 -0.000054430
11 1 0.000229793 -0.000046721 -0.000023255
12 6 -0.000252427 0.000283708 -0.000196183
13 1 -0.000088708 0.000006230 0.000165701
14 6 -0.000213277 -0.000395422 -0.000213004
15 1 0.000162578 0.000050047 0.000177273
16 1 0.000074549 0.000004424 0.000113235
-------------------------------------------------------------------
Cartesian Forces: Max 0.000481351 RMS 0.000197858
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000313832 RMS 0.000119323
Search for a local minimum.
Step number 14 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 12 13 14
Trust test= 6.53D-01 RLast= 8.50D-02 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00146 0.00212 0.00239 0.01324 0.01697
Eigenvalues --- 0.02670 0.02727 0.02800 0.03538 0.04042
Eigenvalues --- 0.04221 0.05364 0.05405 0.08565 0.09319
Eigenvalues --- 0.12600 0.12665 0.12944 0.14223 0.15972
Eigenvalues --- 0.16000 0.16046 0.16163 0.20208 0.20481
Eigenvalues --- 0.22159 0.24615 0.28194 0.29052 0.32861
Eigenvalues --- 0.36507 0.37063 0.37219 0.37227 0.37229
Eigenvalues --- 0.37241 0.37242 0.37278 0.37301 0.37880
Eigenvalues --- 0.53939 0.614771000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-6.24956597D-06.
Quartic linear search produced a step of -0.25484.
Iteration 1 RMS(Cart)= 0.00384547 RMS(Int)= 0.00001424
Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000238
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03081 -0.00004 0.00004 -0.00015 -0.00010 2.03071
R2 2.02842 -0.00001 -0.00001 -0.00002 -0.00004 2.02838
R3 2.48731 -0.00021 0.00014 -0.00047 -0.00033 2.48698
R4 2.03546 -0.00005 0.00016 -0.00033 -0.00017 2.03529
R5 2.85095 0.00000 -0.00013 0.00031 0.00018 2.85113
R6 2.04790 -0.00004 0.00016 -0.00034 -0.00017 2.04773
R7 2.05408 -0.00012 0.00015 -0.00042 -0.00027 2.05381
R8 2.93427 -0.00008 -0.00028 -0.00010 -0.00038 2.93390
R9 2.05342 0.00016 -0.00018 0.00058 0.00040 2.05382
R10 2.04769 0.00000 0.00020 -0.00025 -0.00006 2.04764
R11 2.85079 0.00031 0.00121 -0.00064 0.00057 2.85136
R12 2.03500 0.00010 0.00009 0.00010 0.00018 2.03518
R13 2.48744 -0.00027 0.00014 -0.00058 -0.00044 2.48701
R14 2.03069 -0.00001 0.00026 -0.00039 -0.00013 2.03057
R15 2.02851 -0.00002 -0.00010 0.00007 -0.00003 2.02848
A1 2.02984 0.00008 -0.00007 0.00056 0.00049 2.03033
A2 2.12612 -0.00002 0.00008 -0.00019 -0.00011 2.12600
A3 2.12721 -0.00006 -0.00001 -0.00034 -0.00036 2.12685
A4 2.08866 0.00010 0.00029 -0.00006 0.00023 2.08890
A5 2.17836 -0.00022 0.00007 -0.00103 -0.00097 2.17739
A6 2.01610 0.00012 -0.00042 0.00106 0.00063 2.01673
A7 1.92607 -0.00009 -0.00004 -0.00036 -0.00040 1.92567
A8 1.91478 -0.00018 -0.00086 -0.00054 -0.00140 1.91338
A9 1.94341 0.00015 0.00129 -0.00119 0.00009 1.94350
A10 1.87902 0.00005 0.00007 0.00035 0.00042 1.87944
A11 1.90108 0.00005 -0.00014 0.00117 0.00104 1.90212
A12 1.89812 0.00002 -0.00037 0.00066 0.00029 1.89840
A13 1.89960 -0.00012 -0.00017 -0.00097 -0.00115 1.89845
A14 1.90305 -0.00018 -0.00072 0.00020 -0.00052 1.90253
A15 1.94303 0.00017 -0.00077 0.00145 0.00067 1.94370
A16 1.87999 0.00001 -0.00006 -0.00034 -0.00040 1.87959
A17 1.91325 -0.00002 0.00103 -0.00113 -0.00010 1.91315
A18 1.92367 0.00013 0.00070 0.00072 0.00142 1.92509
A19 2.01653 0.00001 0.00042 -0.00031 0.00012 2.01665
A20 2.17645 0.00021 -0.00039 0.00117 0.00079 2.17724
A21 2.09009 -0.00022 -0.00011 -0.00081 -0.00092 2.08918
A22 2.12648 -0.00010 0.00003 -0.00059 -0.00056 2.12592
A23 2.12710 -0.00001 -0.00003 -0.00002 -0.00004 2.12705
A24 2.02958 0.00010 0.00000 0.00063 0.00063 2.03021
D1 -3.13668 -0.00021 -0.00201 -0.00603 -0.00804 3.13846
D2 0.01737 -0.00001 0.00211 -0.00209 0.00002 0.01738
D3 -0.00169 0.00002 -0.00089 -0.00121 -0.00209 -0.00378
D4 -3.13082 0.00022 0.00324 0.00273 0.00596 -3.12486
D5 -0.11279 -0.00013 0.00322 0.00193 0.00515 -0.10765
D6 -2.18038 -0.00003 0.00367 0.00206 0.00574 -2.17465
D7 2.00066 -0.00003 0.00388 0.00237 0.00625 2.00691
D8 3.04079 0.00006 0.00718 0.00573 0.01291 3.05370
D9 0.97320 0.00016 0.00763 0.00586 0.01350 0.98670
D10 -1.12893 0.00016 0.00784 0.00617 0.01401 -1.11493
D11 0.97771 -0.00010 -0.00169 0.00162 -0.00007 0.97764
D12 -1.06865 0.00006 -0.00111 0.00246 0.00135 -1.06730
D13 3.08846 -0.00009 -0.00101 0.00048 -0.00052 3.08794
D14 3.10571 -0.00008 -0.00099 0.00118 0.00019 3.10590
D15 1.05935 0.00007 -0.00042 0.00202 0.00160 1.06096
D16 -1.06672 -0.00007 -0.00031 0.00005 -0.00027 -1.06699
D17 -1.13421 0.00002 -0.00118 0.00261 0.00143 -1.13278
D18 3.10262 0.00017 -0.00061 0.00345 0.00284 3.10546
D19 0.97654 0.00003 -0.00051 0.00148 0.00097 0.97751
D20 -1.11264 0.00003 -0.00354 0.00250 -0.00104 -1.11368
D21 2.01269 -0.00003 -0.00756 0.00602 -0.00153 2.01115
D22 0.99010 -0.00003 -0.00357 0.00146 -0.00211 0.98799
D23 -2.16776 -0.00008 -0.00759 0.00499 -0.00260 -2.17037
D24 3.05649 0.00006 -0.00258 0.00079 -0.00179 3.05469
D25 -0.10137 0.00000 -0.00661 0.00432 -0.00229 -0.10366
D26 0.02092 -0.00017 0.00095 -0.00505 -0.00409 0.01682
D27 -3.12910 0.00013 0.00461 -0.00285 0.00176 -3.12734
D28 -3.13758 -0.00022 -0.00322 -0.00138 -0.00460 3.14100
D29 -0.00441 0.00008 0.00044 0.00082 0.00125 -0.00316
Item Value Threshold Converged?
Maximum Force 0.000314 0.000450 YES
RMS Force 0.000119 0.000300 YES
Maximum Displacement 0.017068 0.001800 NO
RMS Displacement 0.003845 0.001200 NO
Predicted change in Energy=-6.084731D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.274279 0.588221 -0.254943
2 1 0 -0.495952 1.486880 0.290996
3 1 0 0.709334 0.519221 -0.679061
4 6 0 -1.160252 -0.374822 -0.394926
5 1 0 -0.902443 -1.259948 -0.951771
6 6 0 -2.564859 -0.337886 0.154672
7 1 0 -2.705123 0.542513 0.770660
8 1 0 -2.734827 -1.209604 0.781107
9 6 0 -3.618170 -0.329286 -0.985889
10 1 0 -3.451398 -1.194201 -1.622537
11 1 0 -3.475327 0.557823 -1.591481
12 6 0 -5.023130 -0.367734 -0.436974
13 1 0 -5.283711 -1.257928 0.110314
14 6 0 -5.907011 0.598268 -0.569746
15 1 0 -5.682986 1.500815 -1.108111
16 1 0 -6.891775 0.527291 -0.148505
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074605 0.000000
3 H 1.073374 1.824853 0.000000
4 C 1.316054 2.092300 2.091745 0.000000
5 H 2.072653 3.042166 2.416120 1.077028 0.000000
6 C 2.504440 2.762016 3.485697 1.508755 2.199555
7 H 2.638741 2.449968 3.709548 2.141663 3.076571
8 H 3.218675 3.538897 4.121064 2.135228 2.522505
9 C 3.543686 3.831075 4.420565 2.528373 2.870970
10 H 3.891199 4.425434 4.597570 2.725391 2.636554
11 H 3.469001 3.644659 4.283151 2.767876 3.214537
12 C 4.847533 4.946199 5.805725 3.863113 4.247485
13 H 5.351270 5.521708 6.300631 4.247123 4.508163
14 C 5.641532 5.550682 6.617720 4.848627 5.352066
15 H 5.551111 5.372431 6.481463 4.947905 5.522667
16 H 6.618632 6.482324 7.619607 5.807313 6.301710
6 7 8 9 10
6 C 0.000000
7 H 1.083614 0.000000
8 H 1.086831 1.752400 0.000000
9 C 1.552552 2.163135 2.162759 0.000000
10 H 2.162798 3.049671 2.508229 1.086836 0.000000
11 H 2.163399 2.484584 3.049804 1.083562 1.752463
12 C 2.528642 2.767687 2.725582 1.508874 2.135170
13 H 2.870644 3.213528 2.636116 2.199561 2.522738
14 C 3.545581 3.471583 3.893066 2.504462 3.217352
15 H 3.833818 3.649081 4.427997 2.761824 3.536627
16 H 4.422968 4.286391 4.600130 3.485890 4.119769
11 12 13 14 15
11 H 0.000000
12 C 2.141317 0.000000
13 H 3.076249 1.076973 0.000000
14 C 2.637929 1.316068 2.072789 0.000000
15 H 2.448804 2.092203 3.042145 1.074530 0.000000
16 H 3.708804 2.091917 2.416581 1.073425 1.824764
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.820386 0.618092 0.001079
2 1 0 -2.628229 1.517509 -0.554710
3 1 0 -3.778569 0.549953 0.480008
4 6 0 -1.929752 -0.346831 0.088787
5 1 0 -2.157345 -1.232674 0.657536
6 6 0 -0.558407 -0.311244 -0.539296
7 1 0 -0.451525 0.570208 -1.160454
8 1 0 -0.425801 -1.181933 -1.176097
9 6 0 0.557734 -0.306949 0.539883
10 1 0 0.425584 -1.172913 1.183198
11 1 0 0.451061 0.579127 1.154372
12 6 0 1.929328 -0.346748 -0.087691
13 1 0 2.156842 -1.236244 -0.650635
14 6 0 2.821144 0.617387 -0.003173
15 1 0 2.629645 1.519189 0.548820
16 1 0 3.780372 0.545540 -0.479577
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4074709 1.4224465 1.3778276
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3047935371 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692601951 A.U. after 9 cycles
Convg = 0.4631D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000002943 0.000140952 -0.000112627
2 1 0.000032537 -0.000051379 0.000077166
3 1 0.000027929 -0.000017710 0.000043202
4 6 -0.000020559 0.000030333 -0.000087784
5 1 -0.000005628 -0.000053416 0.000074575
6 6 -0.000063372 -0.000001446 -0.000059082
7 1 0.000044047 0.000006767 0.000002993
8 1 -0.000007995 -0.000024408 0.000012533
9 6 -0.000036008 -0.000021068 0.000137319
10 1 0.000009286 -0.000018995 -0.000018977
11 1 0.000039930 0.000021337 -0.000018443
12 6 0.000004200 -0.000045946 -0.000125348
13 1 0.000005625 -0.000027176 0.000040129
14 6 -0.000071662 0.000042784 0.000074222
15 1 0.000006144 0.000030700 -0.000039548
16 1 0.000032582 -0.000011328 -0.000000329
-------------------------------------------------------------------
Cartesian Forces: Max 0.000140952 RMS 0.000052681
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000108619 RMS 0.000031418
Search for a local minimum.
Step number 15 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 12 13 14 15
Trust test= 8.73D-01 RLast= 2.90D-02 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00144 0.00218 0.00239 0.01435 0.01704
Eigenvalues --- 0.02647 0.02747 0.03077 0.03811 0.04015
Eigenvalues --- 0.04348 0.05315 0.05403 0.08537 0.09087
Eigenvalues --- 0.12529 0.12656 0.13065 0.14173 0.15974
Eigenvalues --- 0.16002 0.16036 0.16225 0.20096 0.20470
Eigenvalues --- 0.21935 0.24587 0.28176 0.29022 0.32755
Eigenvalues --- 0.36583 0.36897 0.37206 0.37227 0.37230
Eigenvalues --- 0.37241 0.37255 0.37265 0.37303 0.37890
Eigenvalues --- 0.53919 0.622221000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.98765354D-07.
Quartic linear search produced a step of -0.11280.
Iteration 1 RMS(Cart)= 0.00188987 RMS(Int)= 0.00000201
Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000026
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03071 -0.00001 0.00001 -0.00005 -0.00004 2.03067
R2 2.02838 0.00001 0.00000 0.00001 0.00002 2.02840
R3 2.48698 0.00010 0.00004 0.00005 0.00008 2.48707
R4 2.03529 0.00000 0.00002 -0.00002 0.00000 2.03529
R5 2.85113 0.00004 -0.00002 0.00012 0.00010 2.85123
R6 2.04773 0.00000 0.00002 -0.00002 0.00000 2.04773
R7 2.05381 0.00003 0.00003 0.00002 0.00005 2.05386
R8 2.93390 -0.00003 0.00004 -0.00016 -0.00012 2.93378
R9 2.05382 0.00003 -0.00005 0.00014 0.00009 2.05391
R10 2.04764 0.00003 0.00001 0.00007 0.00008 2.04771
R11 2.85136 0.00000 -0.00006 0.00016 0.00010 2.85146
R12 2.03518 0.00004 -0.00002 0.00013 0.00011 2.03529
R13 2.48701 0.00006 0.00005 -0.00002 0.00003 2.48704
R14 2.03057 0.00005 0.00001 0.00009 0.00010 2.03067
R15 2.02848 -0.00003 0.00000 -0.00008 -0.00007 2.02841
A1 2.03033 0.00000 -0.00005 0.00009 0.00004 2.03037
A2 2.12600 -0.00001 0.00001 -0.00007 -0.00006 2.12595
A3 2.12685 0.00001 0.00004 -0.00002 0.00002 2.12687
A4 2.08890 0.00003 -0.00003 0.00025 0.00023 2.08912
A5 2.17739 0.00001 0.00011 -0.00015 -0.00004 2.17735
A6 2.01673 -0.00004 -0.00007 -0.00008 -0.00015 2.01658
A7 1.92567 -0.00005 0.00005 -0.00041 -0.00037 1.92530
A8 1.91338 0.00000 0.00016 -0.00039 -0.00023 1.91315
A9 1.94350 0.00005 -0.00001 0.00023 0.00022 1.94372
A10 1.87944 0.00001 -0.00005 0.00008 0.00003 1.87947
A11 1.90212 0.00002 -0.00012 0.00049 0.00037 1.90248
A12 1.89840 -0.00002 -0.00003 0.00001 -0.00002 1.89838
A13 1.89845 -0.00001 0.00013 -0.00024 -0.00011 1.89834
A14 1.90253 -0.00004 0.00006 -0.00030 -0.00024 1.90228
A15 1.94370 0.00004 -0.00008 0.00020 0.00013 1.94382
A16 1.87959 0.00000 0.00004 -0.00021 -0.00016 1.87943
A17 1.91315 -0.00001 0.00001 -0.00001 0.00001 1.91315
A18 1.92509 0.00002 -0.00016 0.00052 0.00036 1.92545
A19 2.01665 -0.00003 -0.00001 -0.00006 -0.00007 2.01657
A20 2.17724 0.00004 -0.00009 0.00025 0.00016 2.17740
A21 2.08918 -0.00001 0.00010 -0.00022 -0.00011 2.08907
A22 2.12592 0.00001 0.00006 -0.00008 -0.00002 2.12590
A23 2.12705 -0.00002 0.00001 -0.00012 -0.00012 2.12693
A24 2.03021 0.00001 -0.00007 0.00021 0.00014 2.03035
D1 3.13846 0.00011 0.00091 0.00247 0.00337 -3.14135
D2 0.01738 0.00006 0.00000 0.00103 0.00103 0.01841
D3 -0.00378 -0.00002 0.00024 -0.00027 -0.00003 -0.00381
D4 -3.12486 -0.00007 -0.00067 -0.00170 -0.00238 -3.12723
D5 -0.10765 0.00001 -0.00058 0.00404 0.00346 -0.10418
D6 -2.17465 0.00003 -0.00065 0.00443 0.00379 -2.17086
D7 2.00691 0.00004 -0.00070 0.00453 0.00383 2.01074
D8 3.05370 -0.00004 -0.00146 0.00266 0.00120 3.05490
D9 0.98670 -0.00002 -0.00152 0.00305 0.00152 0.98823
D10 -1.11493 -0.00001 -0.00158 0.00314 0.00156 -1.11336
D11 0.97764 0.00000 0.00001 -0.00040 -0.00039 0.97725
D12 -1.06730 0.00002 -0.00015 0.00015 0.00000 -1.06731
D13 3.08794 0.00000 0.00006 -0.00043 -0.00037 3.08756
D14 3.10590 -0.00002 -0.00002 -0.00044 -0.00046 3.10544
D15 1.06096 0.00001 -0.00018 0.00011 -0.00007 1.06089
D16 -1.06699 -0.00002 0.00003 -0.00047 -0.00044 -1.06743
D17 -1.13278 -0.00001 -0.00016 -0.00006 -0.00022 -1.13301
D18 3.10546 0.00001 -0.00032 0.00048 0.00016 3.10562
D19 0.97751 -0.00001 -0.00011 -0.00010 -0.00021 0.97730
D20 -1.11368 0.00001 0.00012 -0.00003 0.00008 -1.11359
D21 2.01115 -0.00002 0.00017 -0.00173 -0.00156 2.00960
D22 0.98799 0.00001 0.00024 -0.00020 0.00003 0.98802
D23 -2.17037 -0.00002 0.00029 -0.00190 -0.00161 -2.17197
D24 3.05469 0.00002 0.00020 -0.00014 0.00006 3.05475
D25 -0.10366 -0.00001 0.00026 -0.00184 -0.00158 -0.10524
D26 0.01682 0.00003 0.00046 0.00030 0.00076 0.01758
D27 -3.12734 0.00002 -0.00020 0.00127 0.00107 -3.12627
D28 3.14100 0.00000 0.00052 -0.00146 -0.00094 3.14006
D29 -0.00316 -0.00001 -0.00014 -0.00049 -0.00063 -0.00379
Item Value Threshold Converged?
Maximum Force 0.000109 0.000450 YES
RMS Force 0.000031 0.000300 YES
Maximum Displacement 0.006516 0.001800 NO
RMS Displacement 0.001890 0.001200 NO
Predicted change in Energy=-5.364606D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.273407 0.587991 -0.254280
2 1 0 -0.493789 1.485246 0.294444
3 1 0 0.710833 0.517918 -0.676789
4 6 0 -1.160489 -0.373788 -0.396341
5 1 0 -0.903190 -1.259006 -0.953273
6 6 0 -2.565060 -0.336449 0.153466
7 1 0 -2.704952 0.544674 0.768500
8 1 0 -2.734486 -1.207471 0.781057
9 6 0 -3.618773 -0.329659 -0.986650
10 1 0 -3.451690 -1.195255 -1.622375
11 1 0 -3.476178 0.556767 -1.593373
12 6 0 -5.023619 -0.368228 -0.437307
13 1 0 -5.283513 -1.257993 0.111118
14 6 0 -5.907643 0.597761 -0.569373
15 1 0 -5.684094 1.500286 -1.108077
16 1 0 -6.891857 0.526828 -0.146942
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074585 0.000000
3 H 1.073383 1.824865 0.000000
4 C 1.316099 2.092291 2.091802 0.000000
5 H 2.072828 3.042257 2.416397 1.077027 0.000000
6 C 2.504500 2.761994 3.485791 1.508808 2.199499
7 H 2.638251 2.449213 3.709065 2.141446 3.076379
8 H 3.217533 3.536698 4.119770 2.135125 2.522737
9 C 3.545408 3.834137 4.422656 2.528551 2.870399
10 H 3.892702 4.428144 4.599531 2.725356 2.635643
11 H 3.471583 3.649736 4.286338 2.767893 3.213569
12 C 4.848956 4.948756 5.807456 3.863351 4.247075
13 H 5.351854 5.522719 6.301336 4.247194 4.507788
14 C 5.643049 5.553704 6.619829 4.848641 5.351590
15 H 5.553088 5.376482 6.484300 4.947901 5.522201
16 H 6.619603 6.484494 7.621136 5.807055 6.301072
6 7 8 9 10
6 C 0.000000
7 H 1.083611 0.000000
8 H 1.086855 1.752438 0.000000
9 C 1.552489 2.163349 2.162708 0.000000
10 H 2.162700 3.049795 2.508190 1.086885 0.000000
11 H 2.163196 2.484629 3.049681 1.083603 1.752432
12 C 2.528742 2.768317 2.725595 1.508927 2.135257
13 H 2.870718 3.214147 2.636078 2.199604 2.522798
14 C 3.545152 3.471305 3.892486 2.504627 3.217984
15 H 3.833205 3.648291 4.427298 2.762064 3.537523
16 H 4.422292 4.285852 4.599208 3.485938 4.120343
11 12 13 14 15
11 H 0.000000
12 C 2.141653 0.000000
13 H 3.076540 1.077031 0.000000
14 C 2.638613 1.316083 2.072783 0.000000
15 H 2.449619 2.092249 3.042205 1.074583 0.000000
16 H 3.709437 2.091830 2.416393 1.073386 1.824854
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.821572 0.617213 -0.002391
2 1 0 2.631039 1.517267 0.552887
3 1 0 3.780461 0.546107 -0.479493
4 6 0 1.929523 -0.346593 -0.088661
5 1 0 2.156429 -1.234605 -0.654288
6 6 0 0.558230 -0.308081 0.539492
7 1 0 0.451837 0.576330 1.156509
8 1 0 0.426058 -1.175753 1.180529
9 6 0 -0.558282 -0.309243 -0.539221
10 1 0 -0.425937 -1.178208 -1.178520
11 1 0 -0.451744 0.573914 -1.157992
12 6 0 -1.929746 -0.346642 0.088910
13 1 0 -2.156686 -1.233633 0.656131
14 6 0 -2.821475 0.617349 0.001647
15 1 0 -2.630293 1.517106 -0.553885
16 1 0 -3.780102 0.547452 0.479461
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4178920 1.4218677 1.3774195
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2941095679 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692602276 A.U. after 14 cycles
Convg = 0.2346D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000050690 -0.000030590 0.000063054
2 1 -0.000013289 0.000021440 -0.000036737
3 1 -0.000006479 0.000016110 -0.000021230
4 6 0.000013961 0.000001317 0.000025686
5 1 -0.000012954 0.000003631 -0.000019722
6 6 -0.000021329 -0.000013237 -0.000039926
7 1 -0.000010422 0.000003791 -0.000002595
8 1 -0.000007326 -0.000016029 0.000011794
9 6 -0.000024701 -0.000022269 0.000042920
10 1 0.000000249 0.000001331 0.000002684
11 1 -0.000020391 0.000010682 -0.000006074
12 6 0.000069181 0.000005767 0.000015940
13 1 0.000004891 -0.000020929 -0.000029068
14 6 -0.000005643 0.000052210 0.000032773
15 1 -0.000014697 -0.000007001 -0.000029593
16 1 -0.000001742 -0.000006225 -0.000009906
-------------------------------------------------------------------
Cartesian Forces: Max 0.000069181 RMS 0.000024776
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056240 RMS 0.000016245 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16
Trust test= 6.05D-01 RLast= 8.80D-03 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00148 0.00216 0.00239 0.01505 0.01707
Eigenvalues --- 0.02690 0.02843 0.03604 0.03995 0.04230
Eigenvalues --- 0.04599 0.05311 0.05399 0.08469 0.09081
Eigenvalues --- 0.12647 0.12689 0.13010 0.14216 0.15916
Eigenvalues --- 0.15989 0.16047 0.16173 0.19809 0.20564
Eigenvalues --- 0.21784 0.24389 0.28336 0.28972 0.32509
Eigenvalues --- 0.36542 0.36846 0.37152 0.37225 0.37227
Eigenvalues --- 0.37236 0.37244 0.37263 0.37315 0.37887
Eigenvalues --- 0.53962 0.619831000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.69467543D-08.
Quartic linear search produced a step of -0.28295.
Iteration 1 RMS(Cart)= 0.00062932 RMS(Int)= 0.00000029
Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03067 0.00000 0.00001 -0.00001 0.00001 2.03068
R2 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02841
R3 2.48707 0.00003 -0.00002 0.00007 0.00005 2.48711
R4 2.03529 0.00000 0.00000 0.00002 0.00002 2.03530
R5 2.85123 0.00003 -0.00003 0.00007 0.00004 2.85128
R6 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774
R7 2.05386 0.00002 -0.00001 0.00007 0.00005 2.05391
R8 2.93378 -0.00002 0.00003 -0.00007 -0.00004 2.93374
R9 2.05391 0.00000 -0.00003 0.00002 0.00000 2.05391
R10 2.04771 0.00001 -0.00002 0.00005 0.00003 2.04774
R11 2.85146 -0.00006 -0.00003 -0.00013 -0.00016 2.85130
R12 2.03529 0.00000 -0.00003 0.00004 0.00001 2.03531
R13 2.48704 0.00004 -0.00001 0.00008 0.00007 2.48710
R14 2.03067 0.00001 -0.00003 0.00006 0.00003 2.03069
R15 2.02841 0.00000 0.00002 -0.00003 -0.00001 2.02840
A1 2.03037 0.00000 -0.00001 -0.00003 -0.00004 2.03033
A2 2.12595 0.00000 0.00002 -0.00001 0.00000 2.12595
A3 2.12687 0.00001 0.00000 0.00004 0.00004 2.12690
A4 2.08912 0.00000 -0.00006 0.00008 0.00001 2.08914
A5 2.17735 0.00002 0.00001 0.00008 0.00010 2.17745
A6 2.01658 -0.00002 0.00004 -0.00016 -0.00012 2.01646
A7 1.92530 0.00000 0.00010 -0.00011 -0.00001 1.92529
A8 1.91315 0.00000 0.00007 -0.00004 0.00002 1.91317
A9 1.94372 0.00002 -0.00006 0.00017 0.00011 1.94383
A10 1.87947 0.00000 -0.00001 0.00000 -0.00001 1.87946
A11 1.90248 -0.00002 -0.00010 0.00000 -0.00010 1.90238
A12 1.89838 0.00000 0.00001 -0.00002 -0.00001 1.89837
A13 1.89834 0.00000 0.00003 0.00001 0.00004 1.89838
A14 1.90228 0.00002 0.00007 -0.00001 0.00005 1.90234
A15 1.94382 0.00000 -0.00004 0.00001 -0.00003 1.94380
A16 1.87943 0.00000 0.00005 -0.00002 0.00003 1.87946
A17 1.91315 0.00000 0.00000 0.00003 0.00003 1.91318
A18 1.92545 -0.00002 -0.00010 -0.00001 -0.00012 1.92534
A19 2.01657 -0.00002 0.00002 -0.00012 -0.00010 2.01647
A20 2.17740 0.00001 -0.00005 0.00006 0.00002 2.17742
A21 2.08907 0.00001 0.00003 0.00006 0.00009 2.08916
A22 2.12590 0.00001 0.00001 0.00005 0.00005 2.12595
A23 2.12693 -0.00001 0.00003 -0.00006 -0.00003 2.12690
A24 2.03035 0.00000 -0.00004 0.00002 -0.00002 2.03032
D1 -3.14135 -0.00005 -0.00095 0.00003 -0.00092 3.14091
D2 0.01841 -0.00003 -0.00029 -0.00010 -0.00039 0.01802
D3 -0.00381 0.00002 0.00001 0.00023 0.00024 -0.00357
D4 -3.12723 0.00003 0.00067 0.00010 0.00077 -3.12646
D5 -0.10418 -0.00001 -0.00098 -0.00012 -0.00110 -0.10529
D6 -2.17086 -0.00001 -0.00107 -0.00003 -0.00110 -2.17196
D7 2.01074 -0.00001 -0.00108 -0.00008 -0.00117 2.00957
D8 3.05490 0.00001 -0.00034 -0.00025 -0.00059 3.05431
D9 0.98823 0.00001 -0.00043 -0.00015 -0.00058 0.98764
D10 -1.11336 0.00000 -0.00044 -0.00021 -0.00065 -1.11402
D11 0.97725 0.00000 0.00011 -0.00012 -0.00001 0.97724
D12 -1.06731 -0.00001 0.00000 -0.00009 -0.00009 -1.06740
D13 3.08756 0.00001 0.00011 -0.00007 0.00003 3.08760
D14 3.10544 0.00001 0.00013 -0.00015 -0.00002 3.10543
D15 1.06089 0.00000 0.00002 -0.00012 -0.00010 1.06078
D16 -1.06743 0.00001 0.00013 -0.00010 0.00002 -1.06741
D17 -1.13301 0.00000 0.00006 -0.00016 -0.00010 -1.13310
D18 3.10562 -0.00001 -0.00005 -0.00013 -0.00018 3.10544
D19 0.97730 0.00000 0.00006 -0.00011 -0.00005 0.97725
D20 -1.11359 -0.00001 -0.00002 -0.00076 -0.00078 -1.11438
D21 2.00960 0.00001 0.00044 -0.00078 -0.00033 2.00926
D22 0.98802 -0.00001 -0.00001 -0.00073 -0.00074 0.98729
D23 -2.17197 0.00001 0.00045 -0.00074 -0.00029 -2.17226
D24 3.05475 -0.00001 -0.00002 -0.00074 -0.00076 3.05399
D25 -0.10524 0.00000 0.00045 -0.00075 -0.00031 -0.10555
D26 0.01758 0.00002 -0.00021 0.00073 0.00052 0.01810
D27 -3.12627 -0.00002 -0.00030 -0.00009 -0.00039 -3.12666
D28 3.14006 0.00004 0.00027 0.00072 0.00098 3.14104
D29 -0.00379 0.00000 0.00018 -0.00011 0.00007 -0.00372
Item Value Threshold Converged?
Maximum Force 0.000056 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.002456 0.001800 NO
RMS Displacement 0.000629 0.001200 YES
Predicted change in Energy=-1.033577D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.273574 0.588091 -0.254442
2 1 0 -0.494414 1.485932 0.293145
3 1 0 0.710538 0.518248 -0.677294
4 6 0 -1.160384 -0.374076 -0.395799
5 1 0 -0.902924 -1.259520 -0.952314
6 6 0 -2.565109 -0.336760 0.153680
7 1 0 -2.705101 0.544277 0.768825
8 1 0 -2.734752 -1.207888 0.781114
9 6 0 -3.618656 -0.329642 -0.986561
10 1 0 -3.451575 -1.195090 -1.622484
11 1 0 -3.476020 0.556953 -1.593055
12 6 0 -5.023487 -0.368185 -0.437404
13 1 0 -5.283665 -1.258407 0.110158
14 6 0 -5.907328 0.598077 -0.569054
15 1 0 -5.683756 1.500667 -1.107668
16 1 0 -6.891701 0.526944 -0.147040
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074588 0.000000
3 H 1.073386 1.824848 0.000000
4 C 1.316124 2.092317 2.091849 0.000000
5 H 2.072867 3.042294 2.416476 1.077036 0.000000
6 C 2.504606 2.762143 3.485889 1.508831 2.199448
7 H 2.638431 2.449515 3.709248 2.141464 3.076337
8 H 3.217968 3.537498 4.120258 2.135181 2.522506
9 C 3.545111 3.833385 4.422271 2.528650 2.870723
10 H 3.892425 4.427450 4.599141 2.725505 2.636077
11 H 3.471098 3.648387 4.285719 2.768105 3.214179
12 C 4.848671 4.948126 5.807095 3.863331 4.247193
13 H 5.351963 5.522844 6.301353 4.247291 4.507743
14 C 5.642541 5.552595 6.619232 4.848564 5.351786
15 H 5.552554 5.375106 6.483622 4.947960 5.522601
16 H 6.619281 6.483726 7.620714 5.807040 6.301220
6 7 8 9 10
6 C 0.000000
7 H 1.083618 0.000000
8 H 1.086883 1.752459 0.000000
9 C 1.552470 2.163261 2.162701 0.000000
10 H 2.162709 3.049751 2.508243 1.086883 0.000000
11 H 2.163231 2.484543 3.049724 1.083619 1.752461
12 C 2.528634 2.768120 2.725471 1.508844 2.135204
13 H 2.870866 3.214422 2.636227 2.199466 2.522422
14 C 3.544953 3.470889 3.892261 2.504595 3.218056
15 H 3.833157 3.648053 4.427232 2.762125 3.537623
16 H 4.422196 4.285642 4.599058 3.485880 4.120292
11 12 13 14 15
11 H 0.000000
12 C 2.141509 0.000000
13 H 3.076369 1.077039 0.000000
14 C 2.638471 1.316119 2.072876 0.000000
15 H 2.449550 2.092323 3.042312 1.074597 0.000000
16 H 3.709277 2.091839 2.416487 1.073381 1.824849
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.821312 0.617459 -0.002252
2 1 0 2.630204 1.517782 0.552397
3 1 0 3.780066 0.546886 -0.479712
4 6 0 1.929622 -0.346726 -0.088373
5 1 0 2.156765 -1.234644 -0.654069
6 6 0 0.558144 -0.308645 0.539457
7 1 0 0.451603 0.575342 1.157069
8 1 0 0.425775 -1.176778 1.179877
9 6 0 -0.558191 -0.308946 -0.539412
10 1 0 -0.425806 -1.177411 -1.179380
11 1 0 -0.451629 0.574722 -1.157477
12 6 0 -1.929659 -0.346725 0.088486
13 1 0 -2.156900 -1.234497 0.654378
14 6 0 -2.821227 0.617546 0.002135
15 1 0 -2.630049 1.517678 -0.552817
16 1 0 -3.780041 0.547140 0.479486
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4136966 1.4220543 1.3775205
Standard basis: 3-21G (6D, 7F)
There are 74 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.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2955176048 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (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)
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 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692602370 A.U. after 8 cycles
Convg = 0.4126D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008831 -0.000010282 -0.000004651
2 1 -0.000002499 0.000001436 -0.000000926
3 1 -0.000000224 -0.000003924 0.000004683
4 6 0.000009362 0.000009306 -0.000012421
5 1 0.000003380 0.000001843 -0.000000072
6 6 -0.000003976 -0.000003501 0.000007215
7 1 -0.000006383 -0.000000765 0.000000339
8 1 -0.000001633 0.000001601 0.000000987
9 6 0.000009803 0.000002638 0.000004185
10 1 0.000000310 0.000002015 0.000000669
11 1 -0.000001519 -0.000000965 -0.000001053
12 6 0.000001555 0.000007092 0.000002423
13 1 -0.000001754 0.000005628 0.000000589
14 6 -0.000001322 -0.000010906 -0.000017652
15 1 0.000003821 -0.000002217 0.000009407
16 1 -0.000000090 0.000001002 0.000006279
-------------------------------------------------------------------
Cartesian Forces: Max 0.000017652 RMS 0.000005640
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000017217 RMS 0.000004161
Search for a local minimum.
Step number 17 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 12 13 14 15 16
17
Trust test= 9.07D-01 RLast= 3.19D-03 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00145 0.00221 0.00239 0.01516 0.01712
Eigenvalues --- 0.02706 0.02959 0.03786 0.03990 0.04306
Eigenvalues --- 0.04695 0.05293 0.05394 0.08481 0.09098
Eigenvalues --- 0.12596 0.12662 0.13151 0.14258 0.15910
Eigenvalues --- 0.15987 0.16048 0.16251 0.19483 0.20724
Eigenvalues --- 0.21773 0.24797 0.27338 0.29163 0.32693
Eigenvalues --- 0.36567 0.36809 0.37178 0.37227 0.37230
Eigenvalues --- 0.37240 0.37261 0.37276 0.37322 0.37891
Eigenvalues --- 0.53925 0.633881000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.08481.
Iteration 1 RMS(Cart)= 0.00017554 RMS(Int)= 0.00000002
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068
R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840
R3 2.48711 -0.00002 0.00000 -0.00002 -0.00003 2.48709
R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530
R5 2.85128 0.00001 0.00000 0.00003 0.00002 2.85130
R6 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774
R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391
R8 2.93374 -0.00001 0.00000 -0.00003 -0.00003 2.93371
R9 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05390
R10 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774
R11 2.85130 0.00000 0.00001 -0.00004 -0.00002 2.85128
R12 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03530
R13 2.48710 -0.00001 -0.00001 -0.00001 -0.00001 2.48709
R14 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068
R15 2.02840 0.00000 0.00000 0.00001 0.00001 2.02840
A1 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034
A2 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12594
A3 2.12690 0.00000 0.00000 0.00000 -0.00001 2.12690
A4 2.08914 0.00000 0.00000 -0.00002 -0.00002 2.08912
A5 2.17745 0.00000 -0.00001 0.00000 -0.00001 2.17744
A6 2.01646 0.00001 0.00001 0.00002 0.00003 2.01649
A7 1.92529 0.00001 0.00000 0.00005 0.00005 1.92534
A8 1.91317 0.00000 0.00000 0.00003 0.00003 1.91320
A9 1.94383 -0.00001 -0.00001 -0.00003 -0.00004 1.94379
A10 1.87946 0.00000 0.00000 -0.00002 -0.00002 1.87944
A11 1.90238 0.00000 0.00001 -0.00005 -0.00004 1.90234
A12 1.89837 0.00000 0.00000 0.00001 0.00002 1.89839
A13 1.89838 0.00000 0.00000 0.00001 0.00000 1.89839
A14 1.90234 0.00000 0.00000 0.00004 0.00003 1.90237
A15 1.94380 0.00000 0.00000 -0.00001 -0.00001 1.94379
A16 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87945
A17 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318
A18 1.92534 0.00000 0.00001 -0.00003 -0.00002 1.92532
A19 2.01647 0.00000 0.00001 0.00001 0.00001 2.01648
A20 2.17742 0.00000 0.00000 0.00001 0.00001 2.17743
A21 2.08916 -0.00001 -0.00001 -0.00002 -0.00002 2.08913
A22 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12594
A23 2.12690 0.00000 0.00000 -0.00001 0.00000 2.12690
A24 2.03032 0.00000 0.00000 0.00001 0.00001 2.03034
D1 3.14091 0.00000 0.00008 -0.00014 -0.00006 3.14085
D2 0.01802 0.00000 0.00003 -0.00019 -0.00016 0.01787
D3 -0.00357 0.00000 -0.00002 -0.00004 -0.00006 -0.00363
D4 -3.12646 -0.00001 -0.00007 -0.00009 -0.00016 -3.12662
D5 -0.10529 0.00000 0.00009 -0.00033 -0.00024 -0.10552
D6 -2.17196 0.00000 0.00009 -0.00036 -0.00026 -2.17222
D7 2.00957 0.00000 0.00010 -0.00038 -0.00028 2.00929
D8 3.05431 0.00000 0.00005 -0.00038 -0.00033 3.05398
D9 0.98764 0.00000 0.00005 -0.00041 -0.00036 0.98728
D10 -1.11402 0.00000 0.00006 -0.00043 -0.00037 -1.11439
D11 0.97724 0.00000 0.00000 0.00002 0.00002 0.97726
D12 -1.06740 0.00000 0.00001 0.00000 0.00001 -1.06739
D13 3.08760 0.00000 0.00000 0.00002 0.00002 3.08761
D14 3.10543 0.00000 0.00000 0.00003 0.00003 3.10545
D15 1.06078 0.00000 0.00001 0.00001 0.00002 1.06080
D16 -1.06741 0.00000 0.00000 0.00003 0.00002 -1.06738
D17 -1.13310 0.00000 0.00001 -0.00001 0.00000 -1.13311
D18 3.10544 0.00000 0.00002 -0.00003 -0.00001 3.10543
D19 0.97725 0.00000 0.00000 -0.00001 -0.00001 0.97724
D20 -1.11438 0.00000 0.00007 -0.00004 0.00003 -1.11435
D21 2.00926 0.00000 0.00003 -0.00002 0.00000 2.00927
D22 0.98729 0.00000 0.00006 -0.00004 0.00003 0.98731
D23 -2.17226 0.00000 0.00002 -0.00002 0.00000 -2.17226
D24 3.05399 0.00000 0.00006 -0.00006 0.00001 3.05400
D25 -0.10555 0.00000 0.00003 -0.00004 -0.00002 -0.10557
D26 0.01810 -0.00001 -0.00004 -0.00013 -0.00017 0.01793
D27 -3.12666 0.00001 0.00003 0.00014 0.00017 -3.12649
D28 3.14104 -0.00001 -0.00008 -0.00011 -0.00020 3.14084
D29 -0.00372 0.00000 -0.00001 0.00015 0.00014 -0.00357
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000724 0.001800 YES
RMS Displacement 0.000176 0.001200 YES
Predicted change in Energy=-5.200818D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0746 -DE/DX = 0.0 !
! R2 R(1,3) 1.0734 -DE/DX = 0.0 !
! R3 R(1,4) 1.3161 -DE/DX = 0.0 !
! R4 R(4,5) 1.077 -DE/DX = 0.0 !
! R5 R(4,6) 1.5088 -DE/DX = 0.0 !
! R6 R(6,7) 1.0836 -DE/DX = 0.0 !
! R7 R(6,8) 1.0869 -DE/DX = 0.0 !
! R8 R(6,9) 1.5525 -DE/DX = 0.0 !
! R9 R(9,10) 1.0869 -DE/DX = 0.0 !
! R10 R(9,11) 1.0836 -DE/DX = 0.0 !
! R11 R(9,12) 1.5088 -DE/DX = 0.0 !
! R12 R(12,13) 1.077 -DE/DX = 0.0 !
! R13 R(12,14) 1.3161 -DE/DX = 0.0 !
! R14 R(14,15) 1.0746 -DE/DX = 0.0 !
! R15 R(14,16) 1.0734 -DE/DX = 0.0 !
! A1 A(2,1,3) 116.3293 -DE/DX = 0.0 !
! A2 A(2,1,4) 121.8079 -DE/DX = 0.0 !
! A3 A(3,1,4) 121.8626 -DE/DX = 0.0 !
! A4 A(1,4,5) 119.6988 -DE/DX = 0.0 !
! A5 A(1,4,6) 124.7586 -DE/DX = 0.0 !
! A6 A(5,4,6) 115.5347 -DE/DX = 0.0 !
! A7 A(4,6,7) 110.3111 -DE/DX = 0.0 !
! A8 A(4,6,8) 109.6164 -DE/DX = 0.0 !
! A9 A(4,6,9) 111.3731 -DE/DX = 0.0 !
! A10 A(7,6,8) 107.6849 -DE/DX = 0.0 !
! A11 A(7,6,9) 108.9984 -DE/DX = 0.0 !
! A12 A(8,6,9) 108.7686 -DE/DX = 0.0 !
! A13 A(6,9,10) 108.7692 -DE/DX = 0.0 !
! A14 A(6,9,11) 108.996 -DE/DX = 0.0 !
! A15 A(6,9,12) 111.3713 -DE/DX = 0.0 !
! A16 A(10,9,11) 107.685 -DE/DX = 0.0 !
! A17 A(10,9,12) 109.6173 -DE/DX = 0.0 !
! A18 A(11,9,12) 110.3137 -DE/DX = 0.0 !
! A19 A(9,12,13) 115.5351 -DE/DX = 0.0 !
! A20 A(9,12,14) 124.757 -DE/DX = 0.0 !
! A21 A(13,12,14) 119.7 -DE/DX = 0.0 !
! A22 A(12,14,15) 121.8082 -DE/DX = 0.0 !
! A23 A(12,14,16) 121.8625 -DE/DX = 0.0 !
! A24 A(15,14,16) 116.329 -DE/DX = 0.0 !
! D1 D(2,1,4,5) 179.961 -DE/DX = 0.0 !
! D2 D(2,1,4,6) 1.0327 -DE/DX = 0.0 !
! D3 D(3,1,4,5) -0.2045 -DE/DX = 0.0 !
! D4 D(3,1,4,6) -179.1328 -DE/DX = 0.0 !
! D5 D(1,4,6,7) -6.0325 -DE/DX = 0.0 !
! D6 D(1,4,6,8) -124.4439 -DE/DX = 0.0 !
! D7 D(1,4,6,9) 115.1399 -DE/DX = 0.0 !
! D8 D(5,4,6,7) 174.9992 -DE/DX = 0.0 !
! D9 D(5,4,6,8) 56.5878 -DE/DX = 0.0 !
! D10 D(5,4,6,9) -63.8284 -DE/DX = 0.0 !
! D11 D(4,6,9,10) 55.9919 -DE/DX = 0.0 !
! D12 D(4,6,9,11) -61.1574 -DE/DX = 0.0 !
! D13 D(4,6,9,12) 176.9063 -DE/DX = 0.0 !
! D14 D(7,6,9,10) 177.9277 -DE/DX = 0.0 !
! D15 D(7,6,9,11) 60.7785 -DE/DX = 0.0 !
! D16 D(7,6,9,12) -61.1579 -DE/DX = 0.0 !
! D17 D(8,6,9,10) -64.9221 -DE/DX = 0.0 !
! D18 D(8,6,9,11) 177.9287 -DE/DX = 0.0 !
! D19 D(8,6,9,12) 55.9923 -DE/DX = 0.0 !
! D20 D(6,9,12,13) -63.8491 -DE/DX = 0.0 !
! D21 D(6,9,12,14) 115.1223 -DE/DX = 0.0 !
! D22 D(10,9,12,13) 56.5674 -DE/DX = 0.0 !
! D23 D(10,9,12,14) -124.4613 -DE/DX = 0.0 !
! D24 D(11,9,12,13) 174.981 -DE/DX = 0.0 !
! D25 D(11,9,12,14) -6.0476 -DE/DX = 0.0 !
! D26 D(9,12,14,15) 1.0369 -DE/DX = 0.0 !
! D27 D(9,12,14,16) -179.1445 -DE/DX = 0.0 !
! D28 D(13,12,14,15) 179.9684 -DE/DX = 0.0 !
! D29 D(13,12,14,16) -0.2131 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.273574 0.588091 -0.254442
2 1 0 -0.494414 1.485932 0.293145
3 1 0 0.710538 0.518248 -0.677294
4 6 0 -1.160384 -0.374076 -0.395799
5 1 0 -0.902924 -1.259520 -0.952314
6 6 0 -2.565109 -0.336760 0.153680
7 1 0 -2.705101 0.544277 0.768825
8 1 0 -2.734752 -1.207888 0.781114
9 6 0 -3.618656 -0.329642 -0.986561
10 1 0 -3.451575 -1.195090 -1.622484
11 1 0 -3.476020 0.556953 -1.593055
12 6 0 -5.023487 -0.368185 -0.437404
13 1 0 -5.283665 -1.258407 0.110158
14 6 0 -5.907328 0.598077 -0.569054
15 1 0 -5.683756 1.500667 -1.107668
16 1 0 -6.891701 0.526944 -0.147040
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074588 0.000000
3 H 1.073386 1.824848 0.000000
4 C 1.316124 2.092317 2.091849 0.000000
5 H 2.072867 3.042294 2.416476 1.077036 0.000000
6 C 2.504606 2.762143 3.485889 1.508831 2.199448
7 H 2.638431 2.449515 3.709248 2.141464 3.076337
8 H 3.217968 3.537498 4.120258 2.135181 2.522506
9 C 3.545111 3.833385 4.422271 2.528650 2.870723
10 H 3.892425 4.427450 4.599141 2.725505 2.636077
11 H 3.471098 3.648387 4.285719 2.768105 3.214179
12 C 4.848671 4.948126 5.807095 3.863331 4.247193
13 H 5.351963 5.522844 6.301353 4.247291 4.507743
14 C 5.642541 5.552595 6.619232 4.848564 5.351786
15 H 5.552554 5.375106 6.483622 4.947960 5.522601
16 H 6.619281 6.483726 7.620714 5.807040 6.301220
6 7 8 9 10
6 C 0.000000
7 H 1.083618 0.000000
8 H 1.086883 1.752459 0.000000
9 C 1.552470 2.163261 2.162701 0.000000
10 H 2.162709 3.049751 2.508243 1.086883 0.000000
11 H 2.163231 2.484543 3.049724 1.083619 1.752461
12 C 2.528634 2.768120 2.725471 1.508844 2.135204
13 H 2.870866 3.214422 2.636227 2.199466 2.522422
14 C 3.544953 3.470889 3.892261 2.504595 3.218056
15 H 3.833157 3.648053 4.427232 2.762125 3.537623
16 H 4.422196 4.285642 4.599058 3.485880 4.120292
11 12 13 14 15
11 H 0.000000
12 C 2.141509 0.000000
13 H 3.076369 1.077039 0.000000
14 C 2.638471 1.316119 2.072876 0.000000
15 H 2.449550 2.092323 3.042312 1.074597 0.000000
16 H 3.709277 2.091839 2.416487 1.073381 1.824849
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.821312 0.617459 -0.002252
2 1 0 2.630204 1.517782 0.552397
3 1 0 3.780066 0.546886 -0.479712
4 6 0 1.929622 -0.346726 -0.088373
5 1 0 2.156765 -1.234644 -0.654069
6 6 0 0.558144 -0.308645 0.539457
7 1 0 0.451603 0.575342 1.157069
8 1 0 0.425775 -1.176778 1.179877
9 6 0 -0.558191 -0.308946 -0.539412
10 1 0 -0.425806 -1.177411 -1.179380
11 1 0 -0.451629 0.574722 -1.157477
12 6 0 -1.929659 -0.346725 0.088486
13 1 0 -2.156900 -1.234497 0.654378
14 6 0 -2.821227 0.617546 0.002135
15 1 0 -2.630049 1.517678 -0.552817
16 1 0 -3.780041 0.547140 0.479486
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4136966 1.4220543 1.3775205
**********************************************************************
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) (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763
Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97651 -0.86591
Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301
Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51608 -0.50737 -0.48284
Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180
Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483
Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36851
Alpha virt. eigenvalues -- 0.38329 0.39351 0.43974 0.51375 0.52702
Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89316 0.93989
Alpha virt. eigenvalues -- 0.94997 0.97508 0.99923 1.01453 1.02000
Alpha virt. eigenvalues -- 1.08621 1.10570 1.12083 1.12152 1.12706
Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31662 1.34270
Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41123 1.41351
Alpha virt. eigenvalues -- 1.45482 1.47148 1.62023 1.64191 1.73402
Alpha virt. eigenvalues -- 1.73432 1.79838 1.99834 2.14840 2.23389
Alpha virt. eigenvalues -- 2.53133
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.194353 0.399767 0.396080 0.545300 -0.040747 -0.079761
2 H 0.399767 0.468203 -0.021615 -0.054731 0.002314 -0.001869
3 H 0.396080 -0.021615 0.466462 -0.051323 -0.002133 0.002631
4 C 0.545300 -0.054731 -0.051323 5.269478 0.397883 0.272563
5 H -0.040747 0.002314 -0.002133 0.397883 0.460080 -0.040300
6 C -0.079761 -0.001869 0.002631 0.272563 -0.040300 5.464862
7 H 0.001736 0.002200 0.000057 -0.047381 0.002134 0.389215
8 H 0.000965 0.000058 -0.000062 -0.048108 -0.000487 0.385494
9 C 0.000819 0.000054 -0.000068 -0.081843 -0.000070 0.233699
10 H 0.000192 0.000004 0.000000 0.000340 0.001577 -0.050088
11 H 0.000842 0.000054 -0.000009 0.000414 0.000191 -0.042666
12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081850
13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069
14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819
15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055
16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068
7 8 9 10 11 12
1 C 0.001736 0.000965 0.000819 0.000192 0.000842 -0.000035
2 H 0.002200 0.000058 0.000054 0.000004 0.000054 -0.000002
3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001
4 C -0.047381 -0.048108 -0.081843 0.000340 0.000414 0.004569
5 H 0.002134 -0.000487 -0.000070 0.001577 0.000191 -0.000063
6 C 0.389215 0.385494 0.233699 -0.050088 -0.042666 -0.081850
7 H 0.488034 -0.022513 -0.042660 0.003074 -0.001120 0.000413
8 H -0.022513 0.512178 -0.050090 -0.000965 0.003074 0.000340
9 C -0.042660 -0.050090 5.464844 0.385496 0.389213 0.272580
10 H 0.003074 -0.000965 0.385496 0.512172 -0.022513 -0.048103
11 H -0.001120 0.003074 0.389213 -0.022513 0.488034 -0.047374
12 C 0.000413 0.000340 0.272580 -0.048103 -0.047374 5.269473
13 H 0.000191 0.001576 -0.040297 -0.000488 0.002134 0.397885
14 C 0.000843 0.000192 -0.079768 0.000966 0.001736 0.545291
15 H 0.000054 0.000004 -0.001869 0.000058 0.002199 -0.054730
16 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051324
13 14 15 16
1 C 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 C -0.000063 -0.000035 -0.000002 0.000001
5 H 0.000002 0.000000 0.000000 0.000000
6 C -0.000069 0.000819 0.000055 -0.000068
7 H 0.000191 0.000843 0.000054 -0.000009
8 H 0.001576 0.000192 0.000004 0.000000
9 C -0.040297 -0.079768 -0.001869 0.002631
10 H -0.000488 0.000966 0.000058 -0.000062
11 H 0.002134 0.001736 0.002199 0.000057
12 C 0.397885 0.545291 -0.054730 -0.051324
13 H 0.460071 -0.040746 0.002313 -0.002132
14 C -0.040746 5.194359 0.399768 0.396080
15 H 0.002313 0.399768 0.468202 -0.021615
16 H -0.002132 0.396080 -0.021615 0.466461
Mulliken atomic charges:
1
1 C -0.419512
2 H 0.205563
3 H 0.209980
4 C -0.207061
5 H 0.219619
6 C -0.452665
7 H 0.225732
8 H 0.218345
9 C -0.452671
10 H 0.218341
11 H 0.225733
12 C -0.207069
13 H 0.219624
14 C -0.419504
15 H 0.205564
16 H 0.209981
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.003968
2 H 0.000000
3 H 0.000000
4 C 0.012558
5 H 0.000000
6 C -0.008588
7 H 0.000000
8 H 0.000000
9 C -0.008597
10 H 0.000000
11 H 0.000000
12 C 0.012555
13 H 0.000000
14 C -0.003960
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 894.9458
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= -0.2022 Z= -0.0002 Tot= 0.2022
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.1936 YY= -37.1307 ZZ= -40.7047
XY= 0.0001 XZ= -1.8697 YZ= -0.0006
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1840 YY= 1.8790 ZZ= -1.6950
XY= 0.0001 XZ= -1.8697 YZ= -0.0006
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0027 YYY= -0.0824 ZZZ= -0.0002 XYY= 0.0010
XXY= 4.8086 XXZ= -0.0021 XZZ= -0.0011 YZZ= -0.7233
YYZ= -0.0004 XYZ= 5.0218
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -986.2916 YYYY= -120.6539 ZZZZ= -94.9189 XXXY= -0.0032
XXXZ= -41.5793 YYYX= 0.0023 YYYZ= 0.0003 ZZZX= -1.2345
ZZZY= -0.0028 XXYY= -185.2465 XXZZ= -198.7030 YYZZ= -33.6475
XXYZ= -0.0032 YYXZ= 1.9403 ZZXY= -0.0005
N-N= 2.132955176048D+02 E-N=-9.647715700862D+02 KE= 2.312827530179D+02
Final structure in terms of initial Z-matrix:
C
H,1,B1
H,1,B2,2,A1
C,1,B3,3,A2,2,D1,0
H,4,B4,1,A3,3,D2,0
C,4,B5,1,A4,3,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
C,6,B8,4,A7,1,D6,0
H,9,B9,6,A8,4,D7,0
H,9,B10,6,A9,4,D8,0
C,9,B11,6,A10,4,D9,0
H,12,B12,9,A11,6,D10,0
C,12,B13,9,A12,6,D11,0
H,14,B14,12,A13,9,D12,0
H,14,B15,12,A14,9,D13,0
Variables:
B1=1.07458773
B2=1.07338586
B3=1.31612387
B4=1.07703584
B5=1.50883105
B6=1.08361789
B7=1.08688299
B8=1.55246957
B9=1.086883
B10=1.08361908
B11=1.50884362
B12=1.07703857
B13=1.31611869
B14=1.07459688
B15=1.07338062
A1=116.329265
A2=121.86262446
A3=119.69883219
A4=124.7585608
A5=110.31109997
A6=109.61639979
A7=111.37313839
A8=108.76921979
A9=108.99598608
A10=111.37133562
A11=115.53514921
A12=124.75698661
A13=121.80822206
A14=121.86252892
D1=-179.84307011
D2=-0.2045458
D3=-179.13280628
D4=-6.03248086
D5=-124.44388212
D6=115.13987684
D7=55.99190299
D8=-61.15738052
D9=176.90626208
D10=-63.84908549
D11=115.12225091
D12=1.03693709
D13=-179.14450924
1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||# opt hf/3-21g
geom=connectivity||Antifirst||0,1|C,-0.2735736123,0.5880914214,-0.254
4420087|H,-0.4944137777,1.4859317231,0.2931447091|H,0.7105377727,0.518
2484847,-0.6772941802|C,-1.1603844905,-0.3740762938,-0.3957990294|H,-0
.9029236002,-1.2595202644,-0.9523141441|C,-2.5651091567,-0.3367603875,
0.1536800532|H,-2.705100892,0.5442772588,0.7688245153|H,-2.7347523224,
-1.2078875383,0.781113969|C,-3.6186559422,-0.3296419644,-0.9865612662|
H,-3.4515751593,-1.1950901167,-1.6224843509|H,-3.4760201185,0.55695282
42,-1.5930552979|C,-5.0234867361,-0.3681845916,-0.4374037492|H,-5.2836
653265,-1.2584068673,0.1101576524|C,-5.9073278535,0.5980770514,-0.5690
537339|H,-5.6837557205,1.5006671824,-1.1076677001|H,-6.8917011507,0.52
69439504,-0.147040399||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926
024|RMSD=4.126e-009|RMSF=5.640e-006|Thermal=0.|Dipole=-0.0001746,-0.07
95385,-0.000475|PG=C01 [X(C6H10)]||@
HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 12:11:37 2010.