Log. File2Boat
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73981/Gau-24825.inp -scrdir=/home/scan-user-1/run/73981/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24826.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
7-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3979489.cx1b/rwf
------------------------------------------
# opt=qst2 freq hf/3-21g geom=connectivity
------------------------------------------
1/5=1,18=20,27=202,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/5=1,18=20,27=202/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/5=1,18=20,27=202/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.12786 -1.56728 0.23149
C -1.12886 -2.77673 -0.33022
H -1.53102 -1.45184 1.23961
H -0.73623 -2.9416 -1.33197
H -1.52489 -3.64818 0.18453
C -0.59254 -0.314 -0.40513
C 0.52626 0.04316 0.60357
H -1.34348 0.48663 -0.47199
H -0.21444 -0.47673 -1.42302
H 1.52226 0.07768 0.14277
H 0.35568 1.02906 1.05996
C 0.36847 -1.08961 1.58056
C 1.30076 -2.00111 1.86031
H -0.60145 -1.15509 2.07771
H 1.12422 -2.8025 2.57294
H 2.28163 -1.9782 1.38891
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C 1.12786 1.56728 -0.23149
C 0.59254 0.314 0.40513
H 1.53102 1.45184 -1.23961
H 0.21444 0.47673 1.42302
H 1.34348 -0.48663 0.47199
C 1.12886 2.77673 0.33022
C -1.30076 2.00111 -1.86031
H 1.52489 3.64818 -0.18453
H 0.73623 2.9416 1.33197
H -2.28163 1.9782 -1.38891
H -1.12422 2.8025 -2.57294
C -0.36847 1.08961 -1.58056
C -0.52626 -0.04316 -0.60357
H 0.60145 1.15509 -2.07771
H -0.35568 -1.02906 -1.05996
H -1.52226 -0.07768 -0.14277
Iteration 1 RMS(Cart)= 0.09400648 RMS(Int)= 0.90973076
Iteration 2 RMS(Cart)= 0.05291324 RMS(Int)= 0.90410730
Iteration 3 RMS(Cart)= 0.04842680 RMS(Int)= 0.90232889
Iteration 4 RMS(Cart)= 0.04404598 RMS(Int)= 0.90318145
Iteration 5 RMS(Cart)= 0.03914185 RMS(Int)= 0.90599539
Iteration 6 RMS(Cart)= 0.03512511 RMS(Int)= 0.91016544
Iteration 7 RMS(Cart)= 0.03333111 RMS(Int)= 0.91349735
Iteration 8 RMS(Cart)= 0.01751015 RMS(Int)= 0.91574361
Iteration 9 RMS(Cart)= 0.00218239 RMS(Int)= 0.91663947
Iteration 10 RMS(Cart)= 0.00093635 RMS(Int)= 0.91698417
Iteration 11 RMS(Cart)= 0.00046519 RMS(Int)= 0.91712220
Iteration 12 RMS(Cart)= 0.00026074 RMS(Int)= 0.91718124
Iteration 13 RMS(Cart)= 0.00015731 RMS(Int)= 0.91720862
Iteration 14 RMS(Cart)= 0.00009809 RMS(Int)= 0.91722244
Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722995
Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723429
Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723688
Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723848
Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723948
Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724010
Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724050
Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724075
Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724091
Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724101
Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724108
Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724112
Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724115
Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724116
Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724117
Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724118
Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724118
Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724119
Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724119
Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724119
Var Old X New X DQ Goal DQ Act. Rel. Err. Overall
1 2.5200 2.6751 0.1613 0.1551 0.9616
2 2.0633 2.0633 0.0000 0.0000
3 2.8425 2.6869 -0.1613 -0.1556 0.9648
4 2.0570 2.0659 0.0089 0.0089
5 2.0538 2.0660 0.0122 0.0122 1.0000
6 6.3533 4.6758 -1.7139 -1.6774 0.9788
7 2.9256 4.6030 1.7139 1.6774 0.9788
8 2.0782 2.0660 -0.0122 -0.0122 1.0000
9 2.0749 2.0659 -0.0089 -0.0089
10 2.0749 2.0659 -0.0089 -0.0089
11 2.0782 2.0660 -0.0122 -0.0122 1.0000
12 2.8425 2.6869 -0.1613 -0.1556 0.9648
13 2.5200 2.6751 0.1613 0.1551 0.9616
14 2.0633 2.0633 0.0000 0.0000
15 2.0538 2.0660 0.0122 0.0122 1.0000
16 2.0570 2.0659 0.0089 0.0089
17 2.0766 2.0484 -0.0284 -0.0282 0.9942
18 2.1867 2.1878 0.0000 0.0012
19 2.0198 2.0469 0.0284 0.0271 0.9551
20 2.1232 2.0948 -0.0751 -0.0284 0.3785
21 2.1270 2.1215 -0.0782 -0.0055 0.0708
22 1.0653 1.4000 0.3400 0.3347 0.9843
23 2.0329 2.0221 -0.0857 -0.0108 0.1259
24 1.9540 1.8678 0.0084 -0.0862
25 1.7110 1.7312 0.1168 0.0202 0.1728
26 1.7453 1.4145 -0.3400 -0.3309 0.9731
27 1.9707 2.0940 0.0782 0.1234 1.5779
28 1.9730 2.0676 0.0751 0.0947 1.2600
29 1.9446 1.8976 -0.1168 -0.0470 0.4021
30 1.9707 2.0446 -0.0084 0.0739
31 1.8616 1.8988 0.0857 0.0373 0.4349
32 1.9707 2.0446 -0.0084 0.0739
33 1.9446 1.8976 -0.1168 -0.0470 0.4021
34 1.7453 1.4145 -0.3400 -0.3309 0.9731
35 1.8616 1.8988 0.0857 0.0373 0.4349
36 1.9730 2.0676 0.0751 0.0947 1.2600
37 1.9707 2.0940 0.0782 0.1234 1.5779
38 2.1867 2.1878 0.0000 0.0012
39 2.0198 2.0469 0.0284 0.0271 0.9551
40 2.0766 2.0484 -0.0284 -0.0282 0.9942
41 1.0653 1.4000 0.3400 0.3347 0.9843
42 1.7110 1.7312 0.1168 0.0202 0.1728
43 1.9540 1.8678 0.0084 -0.0862
44 2.1270 2.1215 -0.0782 -0.0055 0.0708
45 2.1232 2.0948 -0.0751 -0.0284 0.3785
46 2.0329 2.0221 -0.0857 -0.0108 0.1259
47 -3.1397 -3.0613 3.1321 0.0785 0.0251
48 0.0067 0.4104 0.5012 0.4037 0.8055
49 -1.4074 -1.2447 0.1742 0.1627 0.9341
50 -0.0125 0.0758 -0.0093 0.0883
51 3.1340 -2.7357 -2.6402 -5.8696 2.2232
52 1.7199 1.8924 0.1744 0.1725 0.9892
53 -2.0687 -1.8995 0.1744 0.1692 0.9701
54 2.1464 2.5246 -2.6402 0.3782 -0.1433
55 0.0311 0.1269 -0.0093 0.0958
56 1.0590 1.2376 0.1742 0.1786 1.0252
57 -1.0091 -0.6215 0.5012 0.3876 0.7734
58 -3.1244 -3.0192 3.1321 0.1052 0.0336
59 0.0000 0.0000 0.0000 0.0000
60 2.1310 2.1060 -0.0219 -0.0250 1.1424
61 -2.0082 -2.0694 -0.0466 -0.0612 1.3132
62 2.0082 2.0694 0.0466 0.0612 1.3132
63 -2.1440 -2.1078 0.0247 0.0362 1.4642
64 0.0000 0.0000 0.0000 0.0000
65 -2.1310 -2.1060 0.0219 0.0250 1.1424
66 0.0000 0.0000 0.0000 0.0000
67 2.1440 2.1078 -0.0247 -0.0362 1.4642
68 2.1014 2.0504 -0.0466 -0.0510 1.0933
69 -2.0872 -2.0723 -0.0219 0.0150 -0.6847
70 0.0000 0.0000 0.0000 0.0000
71 -2.0946 -2.1605 -0.0247 -0.0660 2.6654
72 0.0000 0.0000 0.0000 0.0000
73 2.0872 2.0723 0.0219 -0.0150 -0.6847
74 0.0000 0.0000 0.0000 0.0000
75 2.0946 2.1605 0.0247 0.0660 2.6654
76 -2.1014 -2.0504 0.0466 0.0510 1.0933
77 2.0687 1.8995 -0.1744 -0.1692 0.9701
78 -1.0590 -1.2376 -0.1742 -0.1786 1.0252
79 -0.0311 -0.1269 0.0093 -0.0958
80 3.1244 3.0192 -3.1321 -0.1052 0.0336
81 -2.1464 -2.5246 2.6402 -0.3782 -0.1433
82 1.0091 0.6215 -0.5012 -0.3876 0.7734
83 -1.7199 -1.8924 -0.1744 -0.1725 0.9892
84 -3.1340 2.7357 2.6402 5.8696 2.2232
85 0.0125 -0.0758 0.0093 -0.0883
86 1.4074 1.2447 -0.1742 -0.1627 0.9341
87 -0.0067 -0.4104 -0.5012 -0.4037 0.8055
88 3.1397 3.0613 -3.1321 -0.0785 0.0251
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition TS Reactant Product Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 !
! R2 R(1,3) 1.0919 1.0919 1.0919 estimate D2E/DX2 !
! R3 R(1,6) 1.4219 1.5042 1.3335 estimate D2E/DX2 !
! R4 R(2,4) 1.0932 1.0885 1.098 estimate D2E/DX2 !
! R5 R(2,5) 1.0933 1.0868 1.0997 estimate D2E/DX2 !
! R6 R(2,13) 2.4743 3.362 1.5481 estimate D2E/DX2 !
! R7 R(6,7) 2.4358 1.5481 3.362 estimate D2E/DX2 !
! R8 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 !
! R9 R(6,9) 1.0932 1.098 1.0885 estimate D2E/DX2 !
! R10 R(7,10) 1.0932 1.098 1.0885 estimate D2E/DX2 !
! R11 R(7,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 !
! R12 R(7,12) 1.4219 1.5042 1.3335 estimate D2E/DX2 !
! R13 R(12,13) 1.4156 1.3335 1.5042 estimate D2E/DX2 !
! R14 R(12,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 !
! R15 R(13,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 !
! R16 R(13,16) 1.0932 1.0885 1.098 estimate D2E/DX2 !
! A1 A(2,1,3) 117.3637 118.9815 115.7271 estimate D2E/DX2 !
! A2 A(2,1,6) 125.3545 125.2867 125.2867 estimate D2E/DX2 !
! A3 A(3,1,6) 117.2813 115.7271 118.9815 estimate D2E/DX2 !
! A4 A(1,2,4) 120.0225 121.6516 113.0432 estimate D2E/DX2 !
! A5 A(1,2,5) 121.5528 121.8701 112.9112 estimate D2E/DX2 !
! A6 A(1,2,13) 80.2125 61.0378 100.0 estimate D2E/DX2 !
! A7 A(4,2,5) 115.8595 116.4778 106.6601 estimate D2E/DX2 !
! A8 A(4,2,13) 107.018 111.956 112.9151 estimate D2E/DX2 !
! A9 A(5,2,13) 99.188 98.0317 111.4155 estimate D2E/DX2 !
! A10 A(1,6,7) 81.043 100.0 61.0378 estimate D2E/DX2 !
! A11 A(1,6,8) 119.9794 112.9112 121.8701 estimate D2E/DX2 !
! A12 A(1,6,9) 118.4666 113.0432 121.6516 estimate D2E/DX2 !
! A13 A(7,6,8) 108.7248 111.4155 98.0317 estimate D2E/DX2 !
! A14 A(7,6,9) 117.148 112.9151 111.956 estimate D2E/DX2 !
! A15 A(8,6,9) 108.7949 106.6601 116.4778 estimate D2E/DX2 !
! A16 A(6,7,10) 117.148 112.9151 111.956 estimate D2E/DX2 !
! A17 A(6,7,11) 108.7248 111.4155 98.0317 estimate D2E/DX2 !
! A18 A(6,7,12) 81.043 100.0 61.0378 estimate D2E/DX2 !
! A19 A(10,7,11) 108.7949 106.6601 116.4778 estimate D2E/DX2 !
! A20 A(10,7,12) 118.4666 113.0432 121.6516 estimate D2E/DX2 !
! A21 A(11,7,12) 119.9794 112.9112 121.8701 estimate D2E/DX2 !
! A22 A(7,12,13) 125.3545 125.2867 125.2867 estimate D2E/DX2 !
! A23 A(7,12,14) 117.2813 115.7271 118.9815 estimate D2E/DX2 !
! A24 A(13,12,14) 117.3637 118.9815 115.7271 estimate D2E/DX2 !
! A25 A(2,13,12) 80.2125 61.0378 100.0 estimate D2E/DX2 !
! A26 A(2,13,15) 99.188 98.0317 111.4155 estimate D2E/DX2 !
! A27 A(2,13,16) 107.018 111.956 112.9151 estimate D2E/DX2 !
! A28 A(12,13,15) 121.5528 121.8701 112.9112 estimate D2E/DX2 !
! A29 A(12,13,16) 120.0225 121.6516 113.0432 estimate D2E/DX2 !
! A30 A(15,13,16) 115.8595 116.4778 106.6601 estimate D2E/DX2 !
! D1 D(3,1,2,4) -175.3976 -179.8938 179.016 estimate D2E/DX2 !
! D2 D(3,1,2,5) 23.5165 0.3843 57.8168 estimate D2E/DX2 !
! D3 D(3,1,2,13) -71.3144 -80.6381 -60.6754 estimate D2E/DX2 !
! D4 D(6,1,2,4) 4.3442 -0.714 -1.7805 estimate D2E/DX2 !
! D5 D(6,1,2,5) -156.7417 179.564 -122.9796 estimate D2E/DX2 !
! D6 D(6,1,2,13) 108.4275 98.5416 118.5281 estimate D2E/DX2 !
! D7 D(2,1,6,7) -108.834 -118.5281 -98.5416 estimate D2E/DX2 !
! D8 D(2,1,6,8) 144.6514 122.9796 -179.564 estimate D2E/DX2 !
! D9 D(2,1,6,9) 7.2695 1.7805 0.714 estimate D2E/DX2 !
! D10 D(3,1,6,7) 70.908 60.6754 80.6381 estimate D2E/DX2 !
! D11 D(3,1,6,8) -35.6066 -57.8168 -0.3843 estimate D2E/DX2 !
! D12 D(3,1,6,9) -172.9884 -179.016 179.8938 estimate D2E/DX2 !
! D13 D(1,2,13,12) 0.0 0.0 0.0 estimate D2E/DX2 !
! D14 D(1,2,13,15) 120.6646 122.0966 119.5895 estimate D2E/DX2 !
! D15 D(1,2,13,16) -118.5666 -115.0587 -120.4014 estimate D2E/DX2 !
! D16 D(4,2,13,12) 118.5666 115.0587 120.4014 estimate D2E/DX2 !
! D17 D(4,2,13,15) -120.7688 -122.8446 -120.009 estimate D2E/DX2 !
! D18 D(4,2,13,16) 0.0 0.0 0.0 estimate D2E/DX2 !
! D19 D(5,2,13,12) -120.6646 -122.0966 -119.5895 estimate D2E/DX2 !
! D20 D(5,2,13,15) 0.0 0.0 0.0 estimate D2E/DX2 !
! D21 D(5,2,13,16) 120.7688 122.8446 120.009 estimate D2E/DX2 !
! D22 D(1,6,7,10) 117.4807 120.4014 115.0587 estimate D2E/DX2 !
! D23 D(1,6,7,11) -118.7313 -119.5895 -122.0966 estimate D2E/DX2 !
! D24 D(1,6,7,12) 0.0 0.0 0.0 estimate D2E/DX2 !
! D25 D(8,6,7,10) -123.788 -120.009 -122.8446 estimate D2E/DX2 !
! D26 D(8,6,7,11) 0.0 0.0 0.0 estimate D2E/DX2 !
! D27 D(8,6,7,12) 118.7313 119.5895 122.0966 estimate D2E/DX2 !
! D28 D(9,6,7,10) 0.0 0.0 0.0 estimate D2E/DX2 !
! D29 D(9,6,7,11) 123.788 120.009 122.8446 estimate D2E/DX2 !
! D30 D(9,6,7,12) -117.4807 -120.4014 -115.0587 estimate D2E/DX2 !
! D31 D(6,7,12,13) 108.834 118.5281 98.5416 estimate D2E/DX2 !
! D32 D(6,7,12,14) -70.908 -60.6754 -80.6381 estimate D2E/DX2 !
! D33 D(10,7,12,13) -7.2695 -1.7805 -0.714 estimate D2E/DX2 !
! D34 D(10,7,12,14) 172.9884 179.016 -179.8938 estimate D2E/DX2 !
! D35 D(11,7,12,13) -144.6514 -122.9796 179.564 estimate D2E/DX2 !
! D36 D(11,7,12,14) 35.6066 57.8168 0.3843 estimate D2E/DX2 !
! D37 D(7,12,13,2) -108.4275 -98.5416 -118.5281 estimate D2E/DX2 !
! D38 D(7,12,13,15) 156.7417 -179.564 122.9796 estimate D2E/DX2 !
! D39 D(7,12,13,16) -4.3442 0.714 1.7805 estimate D2E/DX2 !
! D40 D(14,12,13,2) 71.3144 80.6381 60.6754 estimate D2E/DX2 !
! D41 D(14,12,13,15) -23.5165 -0.3843 -57.8168 estimate D2E/DX2 !
! D42 D(14,12,13,16) 175.3976 179.8938 -179.016 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 98 maximum allowed number of steps= 100.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.099342 -1.455899 0.219883
2 6 0 -0.749432 -2.798216 -0.062266
3 1 0 -1.515374 -1.242491 1.206567
4 1 0 -0.260180 -3.048897 -1.007230
5 1 0 -1.207616 -3.633655 0.473811
6 6 0 -0.948726 -0.360982 -0.674621
7 6 0 0.811564 0.200962 0.912441
8 1 0 -1.686867 0.445482 -0.680128
9 1 0 -0.644784 -0.567309 -1.704289
10 1 0 1.836493 0.224799 0.532809
11 1 0 0.580693 1.169364 1.364286
12 6 0 0.340987 -0.996097 1.518471
13 6 0 1.038703 -2.227383 1.549903
14 1 0 -0.640835 -0.963309 1.995044
15 1 0 0.832833 -2.982275 2.313463
16 1 0 1.990407 -2.330433 1.021880
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.415578 0.000000
3 H 1.091866 2.148694 0.000000
4 H 2.178908 1.093237 3.120820 0.000000
5 H 2.195182 1.093283 2.519784 1.852852 0.000000
6 C 1.421853 2.520874 2.153374 2.794567 3.477975
7 C 2.622286 3.518783 2.754035 3.923691 4.355889
8 H 2.184137 3.432509 2.537377 3.788551 4.266218
9 H 2.167638 2.772028 3.112376 2.606164 3.803075
10 H 3.397321 4.022405 3.720471 4.181487 4.915053
11 H 3.320269 4.421083 3.199284 4.911709 5.201922
12 C 1.993063 2.633511 1.898439 3.309767 3.232059
13 C 2.633511 2.474342 2.758841 2.983440 2.860337
14 H 1.898439 2.758841 1.210148 3.675354 3.125083
15 H 3.232059 2.860337 3.125083 3.496587 2.823482
16 H 3.309767 2.983440 3.675354 3.114260 3.496587
6 7 8 9 10
6 C 0.000000
7 C 2.435810 0.000000
8 H 1.093283 2.972915 0.000000
9 H 1.093237 3.091677 1.777805 0.000000
10 H 3.091677 1.093237 3.732825 3.433478 0.000000
11 H 2.972915 1.093283 3.137748 3.732825 1.777805
12 C 2.622286 1.421853 3.320269 3.397321 2.167638
13 C 3.518783 2.520874 4.421083 4.022405 2.772028
14 H 2.754035 2.153374 3.199284 3.720471 3.112376
15 H 4.355889 3.477975 5.201922 4.915053 3.803075
16 H 3.923691 2.794567 4.911709 4.181487 2.606164
11 12 13 14 15
11 H 0.000000
12 C 2.184137 0.000000
13 C 3.432509 1.415578 0.000000
14 H 2.537377 1.091866 2.148694 0.000000
15 H 4.266218 2.195182 1.093283 2.519784 0.000000
16 H 3.788551 2.178908 1.093237 3.120820 1.852852
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.373744 0.179989 0.996531
2 6 0 0.718968 1.047130 1.237171
3 1 0 -1.290781 0.624935 0.605074
4 1 0 1.681241 0.638690 1.557130
5 1 0 0.573059 2.116478 1.411741
6 6 0 -0.373744 -1.224525 1.217905
7 6 0 -0.373744 -1.224525 -1.217905
8 1 0 -1.281685 -1.722252 1.568874
9 1 0 0.489287 -1.673422 1.716739
10 1 0 0.489287 -1.673422 -1.716739
11 1 0 -1.281685 -1.722252 -1.568874
12 6 0 -0.373744 0.179989 -0.996531
13 6 0 0.718968 1.047130 -1.237171
14 1 0 -1.290781 0.624935 -0.605074
15 1 0 0.573059 2.116478 -1.411741
16 1 0 1.681241 0.638690 -1.557130
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2842323 3.7917360 2.3171829
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 226.5409720416 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A")
(A') (A") (A') (A') (A") (A") (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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.411765563 A.U. after 13 cycles
Convg = 0.5696D-08 -V/T = 2.0025
**********************************************************************
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 -- -11.17938 -11.17857 -11.17842 -11.17775 -11.17577
Alpha occ. eigenvalues -- -11.17490 -1.10923 -1.01573 -0.92390 -0.87922
Alpha occ. eigenvalues -- -0.82550 -0.71034 -0.66471 -0.60734 -0.60326
Alpha occ. eigenvalues -- -0.56700 -0.54271 -0.53079 -0.51101 -0.48725
Alpha occ. eigenvalues -- -0.44017 -0.26591 -0.25398
Alpha virt. eigenvalues -- 0.09332 0.11017 0.23612 0.29121 0.30401
Alpha virt. eigenvalues -- 0.31684 0.34754 0.34787 0.35538 0.35719
Alpha virt. eigenvalues -- 0.36969 0.39229 0.48975 0.50355 0.54014
Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86549 0.94710
Alpha virt. eigenvalues -- 0.97208 0.97870 1.02547 1.02885 1.03970
Alpha virt. eigenvalues -- 1.05854 1.05911 1.10877 1.15492 1.21397
Alpha virt. eigenvalues -- 1.21444 1.25352 1.27527 1.30771 1.30994
Alpha virt. eigenvalues -- 1.34694 1.34785 1.35612 1.35997 1.37083
Alpha virt. eigenvalues -- 1.43277 1.45590 1.59834 1.62249 1.67314
Alpha virt. eigenvalues -- 1.77107 1.82401 2.06222 2.11049 2.31850
Alpha virt. eigenvalues -- 2.95174
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.861286 0.495602 0.423626 -0.051635 -0.047066 0.432481
2 C 0.495602 5.271668 -0.045434 0.393145 0.389426 -0.070704
3 H 0.423626 -0.045434 0.505001 0.001978 -0.000758 -0.045089
4 H -0.051635 0.393145 0.001978 0.466319 -0.022377 0.000593
5 H -0.047066 0.389426 -0.000758 -0.022377 0.463173 0.001757
6 C 0.432481 -0.070704 -0.045089 0.000593 0.001757 5.249285
7 C -0.054523 -0.003630 0.002989 0.000134 -0.000027 0.074960
8 H -0.047776 0.002011 -0.002140 -0.000010 -0.000049 0.387880
9 H -0.052831 -0.000226 0.002254 0.001587 0.000027 0.391258
10 H 0.001135 0.000104 -0.000116 -0.000015 0.000001 -0.000165
11 H 0.000580 -0.000011 0.000155 0.000001 0.000000 -0.001755
12 C -0.506437 -0.056408 -0.054097 0.000989 0.000842 -0.054523
13 C -0.056408 -0.005940 0.001720 -0.000921 -0.000673 -0.003630
14 H -0.054097 0.001720 -0.030385 -0.000097 0.000117 0.002989
15 H 0.000842 -0.000673 0.000117 0.000005 -0.000070 -0.000027
16 H 0.000989 -0.000921 -0.000097 -0.000165 0.000005 0.000134
7 8 9 10 11 12
1 C -0.054523 -0.047776 -0.052831 0.001135 0.000580 -0.506437
2 C -0.003630 0.002011 -0.000226 0.000104 -0.000011 -0.056408
3 H 0.002989 -0.002140 0.002254 -0.000116 0.000155 -0.054097
4 H 0.000134 -0.000010 0.001587 -0.000015 0.000001 0.000989
5 H -0.000027 -0.000049 0.000027 0.000001 0.000000 0.000842
6 C 0.074960 0.387880 0.391258 -0.000165 -0.001755 -0.054523
7 C 5.249285 -0.001755 -0.000165 0.391258 0.387880 0.432481
8 H -0.001755 0.482607 -0.032459 0.000011 -0.000109 0.000580
9 H -0.000165 -0.032459 0.486110 -0.000138 0.000011 0.001135
10 H 0.391258 0.000011 -0.000138 0.486110 -0.032459 -0.052831
11 H 0.387880 -0.000109 0.000011 -0.032459 0.482607 -0.047776
12 C 0.432481 0.000580 0.001135 -0.052831 -0.047776 5.861286
13 C -0.070704 -0.000011 0.000104 -0.000226 0.002011 0.495602
14 H -0.045089 0.000155 -0.000116 0.002254 -0.002140 0.423626
15 H 0.001757 0.000000 0.000001 0.000027 -0.000049 -0.047066
16 H 0.000593 0.000001 -0.000015 0.001587 -0.000010 -0.051635
13 14 15 16
1 C -0.056408 -0.054097 0.000842 0.000989
2 C -0.005940 0.001720 -0.000673 -0.000921
3 H 0.001720 -0.030385 0.000117 -0.000097
4 H -0.000921 -0.000097 0.000005 -0.000165
5 H -0.000673 0.000117 -0.000070 0.000005
6 C -0.003630 0.002989 -0.000027 0.000134
7 C -0.070704 -0.045089 0.001757 0.000593
8 H -0.000011 0.000155 0.000000 0.000001
9 H 0.000104 -0.000116 0.000001 -0.000015
10 H -0.000226 0.002254 0.000027 0.001587
11 H 0.002011 -0.002140 -0.000049 -0.000010
12 C 0.495602 0.423626 -0.047066 -0.051635
13 C 5.271668 -0.045434 0.389426 0.393145
14 H -0.045434 0.505001 -0.000758 0.001978
15 H 0.389426 -0.000758 0.463173 -0.022377
16 H 0.393145 0.001978 -0.022377 0.466319
Mulliken atomic charges:
1
1 C -0.345767
2 C -0.369726
3 H 0.240275
4 H 0.210467
5 H 0.215670
6 C -0.365444
7 C -0.365444
8 H 0.211064
9 H 0.203461
10 H 0.203461
11 H 0.211064
12 C -0.345767
13 C -0.369726
14 H 0.240275
15 H 0.215670
16 H 0.210467
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.105492
2 C 0.056411
6 C 0.049081
7 C 0.049081
12 C -0.105492
13 C 0.056411
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 604.9635
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.1810 Y= 0.4961 Z= 0.0000 Tot= 0.5281
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.7738 YY= -37.4025 ZZ= -42.7725
XY= 0.2090 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.2091 YY= 1.5805 ZZ= -3.7896
XY= 0.2090 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.2779 YYY= 6.5957 ZZZ= 0.0000 XYY= -0.6035
XXY= -1.1424 XXZ= 0.0000 XZZ= 4.6256 YZZ= -5.6238
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -137.3365 YYYY= -291.6172 ZZZZ= -426.8088 XXXY= -48.7207
XXXZ= 0.0000 YYYX= -46.4753 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -72.1291 XXZZ= -82.8026 YYZZ= -100.7124
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3600
N-N= 2.265409720416D+02 E-N=-9.907280241732D+02 KE= 2.308282812586D+02
Symmetry A' KE= 1.149075515544D+02
Symmetry A" KE= 1.159207297041D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.103037241 -0.065624092 -0.114111954
2 6 -0.025496686 0.048010368 -0.008254342
3 1 -0.043520222 -0.019725850 -0.061386659
4 1 -0.004997962 0.005580236 0.012492099
5 1 0.013946818 0.014281369 0.002644261
6 6 -0.008155748 -0.025743285 0.004986566
7 6 0.004250945 -0.021782648 0.016172337
8 1 0.016567040 -0.002013412 0.017624398
9 1 0.009693985 -0.001054255 0.015274821
10 1 -0.014464518 -0.008766468 -0.006506284
11 1 -0.016663239 -0.012621644 -0.012335746
12 6 0.133929218 0.010023634 0.099535038
13 6 -0.007100614 0.053883018 0.008331403
14 1 0.066323417 0.015339963 0.037647454
15 1 -0.007872903 0.007315775 -0.017028218
16 1 -0.013402290 0.002897290 0.004914826
-------------------------------------------------------------------
Cartesian Forces: Max 0.133929218 RMS 0.040470495
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.112723398 RMS 0.036670636
Search for a saddle point.
Step number 1 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
ITU= 0
LST/QST climbing along tangent vector
Eigenvalues --- 0.00732 0.01765 0.01841 0.01841 0.03174
Eigenvalues --- 0.03227 0.03674 0.03863 0.04863 0.04879
Eigenvalues --- 0.05072 0.05101 0.05184 0.05972 0.07410
Eigenvalues --- 0.07468 0.07728 0.08233 0.08389 0.08832
Eigenvalues --- 0.08839 0.10066 0.10233 0.12572 0.15996
Eigenvalues --- 0.16000 0.17476 0.21944 0.34433 0.34436
Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441
Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40744
Eigenvalues --- 0.41722 0.428841000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
D28 D18 D29 D25 D21
1 0.23031 0.22306 0.22214 0.22214 0.22132
D17 D20 D26 D30 D22
1 0.22132 0.21957 0.21396 0.20116 0.20116
QST in optimization variable space.
Eigenvectors 1 and 12 swapped, overlap= 1.0000
Tangent TS vect // Eig F Eigenval
1 R1 0.05482 -0.05482 0.01910 0.05101
2 R2 0.00000 0.00000 0.00000 0.01765
3 R3 -0.05482 0.05482 0.03440 0.01841
4 R4 0.00304 -0.00304 0.00000 0.01841
5 R5 0.00413 -0.00413 -0.06975 0.03174
6 R6 -0.58247 0.58247 0.00000 0.03227
7 R7 0.58247 -0.58247 0.00000 0.03674
8 R8 -0.00413 0.00413 0.07068 0.03863
9 R9 -0.00304 0.00304 0.00215 0.04863
10 R10 -0.00304 0.00304 0.00000 0.04879
11 R11 -0.00413 0.00413 0.00000 0.05072
12 R12 -0.05482 0.05482 0.00000 0.00732
13 R13 0.05482 -0.05482 0.00613 0.05184
14 R14 0.00000 0.00000 -0.00152 0.05972
15 R15 0.00413 -0.00413 0.00000 0.07410
16 R16 0.00304 -0.00304 -0.01043 0.07468
17 A1 -0.00979 0.00979 -0.01301 0.07728
18 A2 0.00037 -0.00037 0.00000 0.08233
19 A3 0.00942 -0.00942 0.00079 0.08389
20 A4 -0.01328 0.01328 0.00000 0.08832
21 A5 -0.01403 0.01403 0.00063 0.08839
22 A6 0.11363 -0.11363 0.00000 0.10066
23 A7 -0.01876 0.01876 -0.08343 0.10233
24 A8 -0.00558 0.00558 0.00000 0.12572
25 A9 0.03512 -0.03512 0.00088 0.15996
26 A10 -0.11333 0.11333 0.00000 0.16000
27 A11 0.03654 -0.03654 0.00000 0.17476
28 A12 0.03443 -0.03443 0.06539 0.21944
29 A13 -0.03828 0.03828 -0.00162 0.34433
30 A14 0.00293 -0.00293 -0.00027 0.34436
31 A15 0.03175 -0.03175 -0.00535 0.34436
32 A16 0.00293 -0.00293 -0.01305 0.34436
33 A17 -0.03828 0.03828 -0.00105 0.34440
34 A18 -0.11333 0.11333 -0.00468 0.34441
35 A19 0.03175 -0.03175 -0.01022 0.34441
36 A20 0.03443 -0.03443 -0.00634 0.34441
37 A21 0.03654 -0.03654 -0.02134 0.34598
38 A22 0.00037 -0.00037 -0.02141 0.34598
39 A23 0.00942 -0.00942 0.00000 0.38109
40 A24 -0.00979 0.00979 0.00000 0.40744
41 A25 0.11363 -0.11363 -0.01914 0.41722
42 A26 0.03512 -0.03512 -0.07238 0.42884
43 A27 -0.00558 0.00558 0.000001000.00000
44 A28 -0.01403 0.01403 0.000001000.00000
45 A29 -0.01328 0.01328 0.000001000.00000
46 A30 -0.01876 0.01876 0.000001000.00000
47 D1 -0.00163 0.00163 0.000001000.00000
48 D2 0.16665 -0.16665 0.000001000.00000
49 D3 0.05515 -0.05515 0.000001000.00000
50 D4 -0.00131 0.00131 0.000001000.00000
51 D5 0.16696 -0.16696 0.000001000.00000
52 D6 0.05546 -0.05546 0.000001000.00000
53 D7 0.05566 -0.05566 0.000001000.00000
54 D8 0.16250 -0.16250 0.000001000.00000
55 D9 0.00243 -0.00243 0.000001000.00000
56 D10 0.05593 -0.05593 0.000001000.00000
57 D11 0.16277 -0.16277 0.000001000.00000
58 D12 0.00270 -0.00270 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 -0.00822 0.00822 0.000001000.00000
61 D15 -0.01520 0.01520 0.000001000.00000
62 D16 0.01520 -0.01520 0.000001000.00000
63 D17 0.00698 -0.00698 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 0.00822 -0.00822 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00698 0.00698 0.000001000.00000
68 D22 -0.01714 0.01714 0.000001000.00000
69 D23 -0.00433 0.00433 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01280 0.01280 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 0.00433 -0.00433 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01280 -0.01280 0.000001000.00000
76 D30 0.01714 -0.01714 0.000001000.00000
77 D31 -0.05566 0.05566 0.000001000.00000
78 D32 -0.05593 0.05593 0.000001000.00000
79 D33 -0.00243 0.00243 0.000001000.00000
80 D34 -0.00270 0.00270 0.000001000.00000
81 D35 -0.16250 0.16250 0.000001000.00000
82 D36 -0.16277 0.16277 0.000001000.00000
83 D37 -0.05546 0.05546 0.000001000.00000
84 D38 -0.16696 0.16696 0.000001000.00000
85 D39 0.00131 -0.00131 0.000001000.00000
86 D40 -0.05515 0.05515 0.000001000.00000
87 D41 -0.16665 0.16665 0.000001000.00000
88 D42 0.00163 -0.00163 0.000001000.00000
RFO step: Lambda0=5.737071632D-02 Lambda=-1.26433946D-01.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.113
Iteration 1 RMS(Cart)= 0.03522081 RMS(Int)= 0.00317791
Iteration 2 RMS(Cart)= 0.00446159 RMS(Int)= 0.00025483
Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025482
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025482
ClnCor: largest displacement from symmetrization is 7.03D-09 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.67505 -0.08898 0.00000 0.00966 0.00967 2.68473
R2 2.06333 -0.04275 0.00000 -0.00509 -0.00509 2.05824
R3 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233
R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524
R5 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556
R6 4.67583 0.11272 0.00000 -0.16180 -0.16188 4.51395
R7 4.60301 0.08792 0.00000 0.23023 0.23030 4.83332
R8 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308
R9 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351
R10 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351
R11 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308
R12 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233
R13 2.67505 -0.08898 0.00000 0.00966 0.00967 2.68473
R14 2.06333 -0.04275 0.00000 -0.00509 -0.00509 2.05824
R15 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556
R16 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524
A1 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073
A2 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625
A3 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615
A4 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895
A5 2.12150 -0.00341 0.00000 -0.00581 -0.00695 2.11454
A6 1.39997 0.04219 0.00000 0.04986 0.04976 1.44973
A7 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656
A8 1.86782 -0.05290 0.00000 -0.01395 -0.01397 1.85385
A9 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727
A10 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38801
A11 2.09404 -0.00988 0.00000 0.01056 0.01010 2.10414
A12 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606
A13 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699
A14 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257
A15 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268
A16 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257
A17 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699
A18 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38801
A19 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268
A20 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606
A21 2.09404 -0.00988 0.00000 0.01056 0.01010 2.10414
A22 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625
A23 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615
A24 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073
A25 1.39997 0.04219 0.00000 0.04986 0.04976 1.44973
A26 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727
A27 1.86782 -0.05290 0.00000 -0.01395 -0.01397 1.85385
A28 2.12150 -0.00341 0.00000 -0.00581 -0.00695 2.11454
A29 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895
A30 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656
D1 -3.06127 -0.01056 0.00000 -0.00702 -0.00699 -3.06825
D2 0.41044 -0.00438 0.00000 0.05391 0.05374 0.46418
D3 -1.24467 -0.04817 0.00000 0.00459 0.00455 -1.24013
D4 0.07582 -0.03456 0.00000 -0.01407 -0.01404 0.06178
D5 -2.73566 -0.02838 0.00000 0.04686 0.04668 -2.68898
D6 1.89242 -0.07217 0.00000 -0.00246 -0.00251 1.88991
D7 -1.89951 0.06925 0.00000 0.03982 0.03972 -1.85979
D8 2.52464 0.02962 0.00000 0.06677 0.06692 2.59156
D9 0.12688 0.02923 0.00000 0.01281 0.01266 0.13954
D10 1.23758 0.04526 0.00000 0.03276 0.03263 1.27021
D11 -0.62145 0.00563 0.00000 0.05971 0.05983 -0.56162
D12 -3.01922 0.00524 0.00000 0.00575 0.00558 -3.01364
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.10599 -0.00145 0.00000 -0.00330 -0.00270 2.10329
D15 -2.06938 -0.00576 0.00000 -0.00721 -0.00689 -2.07627
D16 2.06938 0.00576 0.00000 0.00721 0.00689 2.07627
D17 -2.10781 0.00431 0.00000 0.00392 0.00419 -2.10362
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.10599 0.00145 0.00000 0.00330 0.00270 -2.10329
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.10781 -0.00431 0.00000 -0.00392 -0.00419 2.10362
D22 2.05043 0.00415 0.00000 -0.00414 -0.00407 2.04635
D23 -2.07225 -0.00431 0.00000 -0.00316 -0.00321 -2.07547
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.16051 0.00846 0.00000 -0.00098 -0.00086 -2.16137
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.07225 0.00431 0.00000 0.00316 0.00321 2.07547
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.16051 -0.00846 0.00000 0.00098 0.00086 2.16137
D30 -2.05043 -0.00415 0.00000 0.00414 0.00407 -2.04635
D31 1.89951 -0.06925 0.00000 -0.03982 -0.03972 1.85979
D32 -1.23758 -0.04526 0.00000 -0.03276 -0.03263 -1.27021
D33 -0.12688 -0.02923 0.00000 -0.01281 -0.01266 -0.13954
D34 3.01922 -0.00524 0.00000 -0.00575 -0.00558 3.01364
D35 -2.52464 -0.02962 0.00000 -0.06677 -0.06692 -2.59156
D36 0.62145 -0.00563 0.00000 -0.05971 -0.05983 0.56162
D37 -1.89242 0.07217 0.00000 0.00246 0.00251 -1.88991
D38 2.73566 0.02838 0.00000 -0.04686 -0.04668 2.68898
D39 -0.07582 0.03456 0.00000 0.01407 0.01404 -0.06178
D40 1.24467 0.04817 0.00000 -0.00459 -0.00455 1.24013
D41 -0.41044 0.00438 0.00000 -0.05391 -0.05374 -0.46418
D42 3.06127 0.01056 0.00000 0.00702 0.00699 3.06825
Item Value Threshold Converged?
Maximum Force 0.112723 0.000450 NO
RMS Force 0.036671 0.000300 NO
Maximum Displacement 0.093303 0.001800 NO
RMS Displacement 0.038396 0.001200 NO
Predicted change in Energy=-1.883444D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.118921 -1.451398 0.199749
2 6 0 -0.713868 -2.792194 -0.038107
3 1 0 -1.552286 -1.232683 1.174764
4 1 0 -0.210806 -3.047716 -0.974066
5 1 0 -1.185810 -3.627000 0.486418
6 6 0 -0.997791 -0.379967 -0.707002
7 6 0 0.850572 0.210093 0.959466
8 1 0 -1.727052 0.432472 -0.706828
9 1 0 -0.681270 -0.587577 -1.731257
10 1 0 1.870270 0.226961 0.569191
11 1 0 0.611964 1.179165 1.402009
12 6 0 0.359318 -0.979494 1.532518
13 6 0 1.012361 -2.241123 1.518247
14 1 0 -0.612513 -0.932676 2.022055
15 1 0 0.817771 -2.987389 2.292830
16 1 0 1.956584 -2.355811 0.980035
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.420695 0.000000
3 H 1.089172 2.146176 0.000000
4 H 2.179620 1.092878 3.116309 0.000000
5 H 2.195426 1.093049 2.518110 1.849112 0.000000
6 C 1.408842 2.519299 2.139073 2.794199 3.464509
7 C 2.686378 3.529355 2.810993 3.934258 4.369657
8 H 2.177308 3.445605 2.518665 3.805538 4.265688
9 H 2.160211 2.779956 3.101578 2.616669 3.796147
10 H 3.447991 4.020184 3.769771 4.175647 4.919298
11 H 3.370647 4.427579 3.248481 4.918252 5.212439
12 C 2.045521 2.627635 1.961204 3.299324 3.238986
13 C 2.627635 2.388678 2.777111 2.891082 2.795941
14 H 1.961204 2.777111 1.300416 3.689377 3.153765
15 H 3.238986 2.795941 3.153765 3.425524 2.772465
16 H 3.299324 2.891082 3.689377 2.999136 3.425524
6 7 8 9 10
6 C 0.000000
7 C 2.557681 0.000000
8 H 1.091732 3.077358 0.000000
9 H 1.091964 3.197312 1.784268 0.000000
10 H 3.197312 1.091964 3.822458 3.530707 0.000000
11 H 3.077358 1.091732 3.236626 3.822458 1.784268
12 C 2.686378 1.408842 3.370647 3.447991 2.160211
13 C 3.529355 2.519299 4.427579 4.020184 2.779956
14 H 2.810993 2.139073 3.248481 3.769771 3.101578
15 H 4.369657 3.464509 5.212439 4.919298 3.796147
16 H 3.934258 2.794199 4.918252 4.175647 2.616669
11 12 13 14 15
11 H 0.000000
12 C 2.177308 0.000000
13 C 3.445605 1.420695 0.000000
14 H 2.518665 1.089172 2.146176 0.000000
15 H 4.265688 2.195426 1.093049 2.518110 0.000000
16 H 3.805538 2.179620 1.092878 3.116309 1.849112
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.377725 0.170022 1.022761
2 6 0 0.726268 1.047596 1.194339
3 1 0 -1.302723 0.608061 0.650208
4 1 0 1.695376 0.645046 1.499568
5 1 0 0.577035 2.113271 1.386232
6 6 0 -0.377725 -1.215351 1.278840
7 6 0 -0.377725 -1.215351 -1.278840
8 1 0 -1.285983 -1.717055 1.618313
9 1 0 0.491392 -1.662926 1.765353
10 1 0 0.491392 -1.662926 -1.765353
11 1 0 -1.285983 -1.717055 -1.618313
12 6 0 -0.377725 0.170022 -1.022761
13 6 0 0.726268 1.047596 -1.194339
14 1 0 -1.302723 0.608061 -0.650208
15 1 0 0.577035 2.113271 -1.386232
16 1 0 1.695376 0.645046 -1.499568
---------------------------------------------------------------------
Rotational constants (GHZ): 4.2902677 3.7157839 2.2908738
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 225.7836555673 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.438518065 A.U. after 13 cycles
Convg = 0.5724D-08 -V/T = 2.0027
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.093500447 -0.019384380 -0.110315977
2 6 0.007310233 0.028264612 0.006640353
3 1 -0.033521889 -0.016561397 -0.049564535
4 1 -0.006318005 0.005505362 0.011683574
5 1 0.010106915 0.014628019 0.000337689
6 6 -0.030550313 -0.050622440 0.002444063
7 6 0.015937758 -0.035781872 0.044357322
8 1 0.018895670 0.000844001 0.018248812
9 1 0.009583823 -0.000341465 0.014143597
10 1 -0.013631993 -0.007752741 -0.006787590
11 1 -0.018307686 -0.011032571 -0.015293424
12 6 0.114511740 0.047020161 0.077226085
13 6 -0.016003325 0.020822134 -0.014378957
14 1 0.053690129 0.011279635 0.029065097
15 1 -0.005645442 0.009599333 -0.013864505
16 1 -0.012557169 0.003513609 0.006058395
-------------------------------------------------------------------
Cartesian Forces: Max 0.114511740 RMS 0.035966681
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.091467274 RMS 0.030654522
Search for a saddle point.
Step number 2 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
ITU= 0 0
LST/QST climbing along tangent vector
Eigenvalues --- -0.15720 0.00718 0.01776 0.01841 0.01973
Eigenvalues --- 0.03208 0.03442 0.03798 0.04755 0.04768
Eigenvalues --- 0.05228 0.05280 0.05597 0.06013 0.07437
Eigenvalues --- 0.07455 0.07823 0.08110 0.08255 0.08662
Eigenvalues --- 0.08721 0.10092 0.11347 0.12450 0.15980
Eigenvalues --- 0.15999 0.17539 0.21956 0.34401 0.34434
Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441
Eigenvalues --- 0.34441 0.34571 0.34598 0.37525 0.38211
Eigenvalues --- 0.40719 0.428161000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 D2 D41 D5
1 0.57705 -0.57514 -0.17157 0.17157 -0.17140
D38 D8 D35 D11 D36
1 0.17140 -0.16876 0.16876 -0.16848 0.16848
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05458 -0.05458 -0.02188 -0.15720
2 R2 0.00014 -0.00014 0.00000 0.00718
3 R3 -0.05427 0.05427 0.00000 0.01776
4 R4 0.00304 -0.00304 0.00000 0.01841
5 R5 0.00412 -0.00412 0.00623 0.01973
6 R6 -0.57705 0.57705 0.00000 0.03208
7 R7 0.57514 -0.57514 -0.01412 0.03442
8 R8 -0.00402 0.00402 0.00000 0.03798
9 R9 -0.00295 0.00295 0.00996 0.04755
10 R10 -0.00295 0.00295 0.00000 0.04768
11 R11 -0.00402 0.00402 0.03742 0.05228
12 R12 -0.05427 0.05427 0.00000 0.05280
13 R13 0.05458 -0.05458 0.04854 0.05597
14 R14 0.00014 -0.00014 0.00656 0.06013
15 R15 0.00412 -0.00412 -0.00253 0.07437
16 R16 0.00304 -0.00304 0.00000 0.07455
17 A1 -0.00932 0.00932 -0.00421 0.07823
18 A2 -0.00033 0.00033 0.00000 0.08110
19 A3 0.00964 -0.00964 -0.00343 0.08255
20 A4 -0.01582 0.01582 0.00222 0.08662
21 A5 -0.02003 0.02003 0.00000 0.08721
22 A6 0.11179 -0.11179 0.00000 0.10092
23 A7 -0.02313 0.02313 -0.08575 0.11347
24 A8 0.00162 -0.00162 0.00000 0.12450
25 A9 0.04193 -0.04193 0.00014 0.15980
26 A10 -0.11254 0.11254 0.00000 0.15999
27 A11 0.03386 -0.03386 0.00000 0.17539
28 A12 0.03247 -0.03247 0.05645 0.21956
29 A13 -0.04305 0.04305 -0.00985 0.34401
30 A14 -0.00259 0.00259 0.00024 0.34434
31 A15 0.03514 -0.03514 0.00000 0.34436
32 A16 -0.00259 0.00259 0.00000 0.34436
33 A17 -0.04305 0.04305 -0.00077 0.34439
34 A18 -0.11254 0.11254 -0.00255 0.34441
35 A19 0.03514 -0.03514 0.00000 0.34441
36 A20 0.03247 -0.03247 0.00000 0.34441
37 A21 0.03386 -0.03386 -0.02913 0.34571
38 A22 -0.00033 0.00033 0.00000 0.34598
39 A23 0.00964 -0.00964 -0.01984 0.37525
40 A24 -0.00932 0.00932 0.00000 0.38211
41 A25 0.11179 -0.11179 0.00000 0.40719
42 A26 0.04193 -0.04193 -0.06701 0.42816
43 A27 0.00162 -0.00162 0.000001000.00000
44 A28 -0.02003 0.02003 0.000001000.00000
45 A29 -0.01582 0.01582 0.000001000.00000
46 A30 -0.02313 0.02313 0.000001000.00000
47 D1 -0.00847 0.00847 0.000001000.00000
48 D2 0.17157 -0.17157 0.000001000.00000
49 D3 0.05534 -0.05534 0.000001000.00000
50 D4 -0.00863 0.00863 0.000001000.00000
51 D5 0.17140 -0.17140 0.000001000.00000
52 D6 0.05518 -0.05518 0.000001000.00000
53 D7 0.05439 -0.05439 0.000001000.00000
54 D8 0.16876 -0.16876 0.000001000.00000
55 D9 -0.00590 0.00590 0.000001000.00000
56 D10 0.05412 -0.05412 0.000001000.00000
57 D11 0.16848 -0.16848 0.000001000.00000
58 D12 -0.00618 0.00618 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 -0.00675 0.00675 0.000001000.00000
61 D15 -0.01319 0.01319 0.000001000.00000
62 D16 0.01319 -0.01319 0.000001000.00000
63 D17 0.00644 -0.00644 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 0.00675 -0.00675 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00644 0.00644 0.000001000.00000
68 D22 -0.01611 0.01611 0.000001000.00000
69 D23 -0.00638 0.00638 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.00972 0.00972 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 0.00638 -0.00638 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.00972 -0.00972 0.000001000.00000
76 D30 0.01611 -0.01611 0.000001000.00000
77 D31 -0.05439 0.05439 0.000001000.00000
78 D32 -0.05412 0.05412 0.000001000.00000
79 D33 0.00590 -0.00590 0.000001000.00000
80 D34 0.00618 -0.00618 0.000001000.00000
81 D35 -0.16876 0.16876 0.000001000.00000
82 D36 -0.16848 0.16848 0.000001000.00000
83 D37 -0.05518 0.05518 0.000001000.00000
84 D38 -0.17140 0.17140 0.000001000.00000
85 D39 0.00863 -0.00863 0.000001000.00000
86 D40 -0.05534 0.05534 0.000001000.00000
87 D41 -0.17157 0.17157 0.000001000.00000
88 D42 0.00847 -0.00847 0.000001000.00000
RFO step: Lambda0=2.987518282D-03 Lambda=-8.81408842D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.614
Iteration 1 RMS(Cart)= 0.07125191 RMS(Int)= 0.00248326
Iteration 2 RMS(Cart)= 0.00324012 RMS(Int)= 0.00048718
Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00048714
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048714
ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 14.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226
R2 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619
R3 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62097
R4 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543
R5 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486
R6 4.51395 0.07181 0.00000 0.20535 0.20536 4.71930
R7 4.83332 0.09147 0.00000 0.09987 0.09987 4.93318
R8 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550
R9 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692
R10 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692
R11 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550
R12 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62097
R13 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226
R14 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619
R15 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486
R16 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543
A1 2.04073 -0.02179 0.00000 -0.01360 -0.01391 2.02682
A2 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856
A3 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680
A4 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370
A5 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013
A6 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214
A7 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499
A8 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288
A9 1.74727 0.01122 0.00000 0.00953 0.01004 1.75730
A10 1.38801 0.03386 0.00000 0.06288 0.06217 1.45019
A11 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357
A12 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464
A13 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027
A14 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868
A15 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553
A16 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868
A17 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027
A18 1.38801 0.03386 0.00000 0.06288 0.06217 1.45019
A19 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553
A20 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464
A21 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357
A22 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856
A23 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680
A24 2.04073 -0.02179 0.00000 -0.01360 -0.01391 2.02682
A25 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214
A26 1.74727 0.01122 0.00000 0.00953 0.01004 1.75730
A27 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288
A28 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013
A29 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370
A30 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499
D1 -3.06825 -0.00868 0.00000 -0.03056 -0.03034 -3.09859
D2 0.46418 0.00008 0.00000 -0.02840 -0.02852 0.43565
D3 -1.24013 -0.03684 0.00000 -0.06543 -0.06544 -1.30557
D4 0.06178 -0.03056 0.00000 -0.06891 -0.06896 -0.00717
D5 -2.68898 -0.02180 0.00000 -0.06675 -0.06714 -2.75612
D6 1.88991 -0.05872 0.00000 -0.10378 -0.10406 1.78585
D7 -1.85979 0.06047 0.00000 0.09396 0.09411 -1.76567
D8 2.59156 0.03112 0.00000 0.04342 0.04383 2.63540
D9 0.13954 0.02369 0.00000 0.05320 0.05324 0.19278
D10 1.27021 0.03855 0.00000 0.05554 0.05553 1.32574
D11 -0.56162 0.00919 0.00000 0.00500 0.00525 -0.55637
D12 -3.01364 0.00177 0.00000 0.01478 0.01465 -2.99899
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.10329 0.00016 0.00000 0.00148 0.00196 2.10526
D15 -2.07627 -0.00338 0.00000 -0.00408 -0.00336 -2.07963
D16 2.07627 0.00338 0.00000 0.00408 0.00336 2.07963
D17 -2.10362 0.00354 0.00000 0.00556 0.00532 -2.09830
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.10329 -0.00016 0.00000 -0.00148 -0.00196 -2.10526
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.10362 -0.00354 0.00000 -0.00556 -0.00532 2.09830
D22 2.04635 0.00356 0.00000 0.01168 0.01034 2.05670
D23 -2.07547 -0.00293 0.00000 -0.00656 -0.00752 -2.08299
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.16137 0.00649 0.00000 0.01825 0.01787 -2.14350
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.07547 0.00293 0.00000 0.00656 0.00752 2.08299
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.16137 -0.00649 0.00000 -0.01825 -0.01787 2.14350
D30 -2.04635 -0.00356 0.00000 -0.01168 -0.01034 -2.05670
D31 1.85979 -0.06047 0.00000 -0.09396 -0.09411 1.76567
D32 -1.27021 -0.03855 0.00000 -0.05554 -0.05553 -1.32574
D33 -0.13954 -0.02369 0.00000 -0.05320 -0.05324 -0.19278
D34 3.01364 -0.00177 0.00000 -0.01478 -0.01465 2.99899
D35 -2.59156 -0.03112 0.00000 -0.04342 -0.04383 -2.63540
D36 0.56162 -0.00919 0.00000 -0.00500 -0.00525 0.55637
D37 -1.88991 0.05872 0.00000 0.10378 0.10406 -1.78585
D38 2.68898 0.02180 0.00000 0.06675 0.06714 2.75612
D39 -0.06178 0.03056 0.00000 0.06891 0.06896 0.00717
D40 1.24013 0.03684 0.00000 0.06543 0.06544 1.30557
D41 -0.46418 -0.00008 0.00000 0.02840 0.02852 -0.43565
D42 3.06825 0.00868 0.00000 0.03056 0.03034 3.09859
Item Value Threshold Converged?
Maximum Force 0.091467 0.000450 NO
RMS Force 0.030655 0.000300 NO
Maximum Displacement 0.285197 0.001800 NO
RMS Displacement 0.072319 0.001200 NO
Predicted change in Energy=-1.019612D-01
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.200722 -1.480658 0.123369
2 6 0 -0.757138 -2.797896 -0.071488
3 1 0 -1.703205 -1.282186 1.055646
4 1 0 -0.207733 -3.047718 -0.976369
5 1 0 -1.233781 -3.629407 0.442138
6 6 0 -1.021039 -0.392318 -0.717398
7 6 0 0.865515 0.209934 0.983503
8 1 0 -1.753784 0.411475 -0.729413
9 1 0 -0.641659 -0.573103 -1.721473
10 1 0 1.854468 0.223745 0.529014
11 1 0 0.641423 1.176107 1.430086
12 6 0 0.444644 -0.955402 1.606817
13 6 0 1.047624 -2.221755 1.555671
14 1 0 -0.477115 -0.890776 2.161080
15 1 0 0.862408 -2.960232 2.332045
16 1 0 1.958617 -2.356146 0.976794
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.403514 0.000000
3 H 1.077507 2.112547 0.000000
4 H 2.156648 1.087689 3.079388 0.000000
5 H 2.172517 1.087387 2.471073 1.844803 0.000000
6 C 1.386960 2.504725 2.097832 2.789208 3.445073
7 C 2.804864 3.576737 2.971523 3.950349 4.409156
8 H 2.147856 3.424359 2.461195 3.797010 4.239300
9 H 2.130645 2.772272 3.056480 2.620533 3.791149
10 H 3.521892 4.038738 3.899001 4.149858 4.938786
11 H 3.487034 4.472516 3.417702 4.934855 5.252180
12 C 2.276783 2.766907 2.241391 3.387659 3.365099
13 C 2.766907 2.497348 2.949556 2.944378 2.902800
14 H 2.241391 2.949556 1.696609 3.816878 3.320754
15 H 3.365099 2.902800 3.320754 3.478284 2.900612
16 H 3.387659 2.944378 3.816878 2.997698 3.478284
6 7 8 9 10
6 C 0.000000
7 C 2.610528 0.000000
8 H 1.087724 3.136148 0.000000
9 H 1.088476 3.193997 1.786169 0.000000
10 H 3.193997 1.088476 3.826011 3.454029 0.000000
11 H 3.136148 1.087724 3.314380 3.826011 1.786169
12 C 2.804864 1.386960 3.487034 3.521892 2.130645
13 C 3.576737 2.504725 4.472516 4.038738 2.772272
14 H 2.971523 2.097832 3.417702 3.899001 3.056480
15 H 4.409156 3.445073 5.252180 4.938786 3.791149
16 H 3.950349 2.789208 4.934855 4.149858 2.620533
11 12 13 14 15
11 H 0.000000
12 C 2.147856 0.000000
13 C 3.424359 1.403514 0.000000
14 H 2.461195 1.077507 2.112547 0.000000
15 H 4.239300 2.172517 1.087387 2.471073 0.000000
16 H 3.797010 2.156648 1.087689 3.079388 1.844803
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.373804 0.167945 1.138391
2 6 0 0.715855 1.045631 1.248674
3 1 0 -1.312308 0.610757 0.848305
4 1 0 1.697335 0.649175 1.498849
5 1 0 0.562933 2.103161 1.450306
6 6 0 -0.373804 -1.208940 1.305264
7 6 0 -0.373804 -1.208940 -1.305264
8 1 0 -1.270945 -1.713350 1.657190
9 1 0 0.513500 -1.677554 1.727014
10 1 0 0.513500 -1.677554 -1.727014
11 1 0 -1.270945 -1.713350 -1.657190
12 6 0 -0.373804 0.167945 -1.138391
13 6 0 0.715855 1.045631 -1.248674
14 1 0 -1.312308 0.610757 -0.848305
15 1 0 0.562933 2.103161 -1.450306
16 1 0 1.697335 0.649175 -1.498849
---------------------------------------------------------------------
Rotational constants (GHZ): 4.3265404 3.4193792 2.1843237
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 222.9323252191 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.510134411 A.U. after 13 cycles
Convg = 0.3108D-08 -V/T = 2.0030
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.047351395 -0.019981141 -0.053011133
2 6 0.008279823 0.026810740 0.003940177
3 1 -0.013613676 -0.006287348 -0.015369304
4 1 -0.004778705 0.002466905 0.008459325
5 1 0.009888211 0.011041907 0.002207456
6 6 -0.014605212 -0.029764508 -0.007585151
7 6 0.017717870 -0.019445884 0.021557072
8 1 0.016302716 0.002180047 0.016668591
9 1 0.008930347 0.001738379 0.011378126
10 1 -0.011692118 -0.004845011 -0.007214918
11 1 -0.017149649 -0.008499082 -0.013491783
12 6 0.058691663 0.013871397 0.042596407
13 6 -0.013018888 0.020011469 -0.015262564
14 1 0.017175950 0.003541744 0.012390367
15 1 -0.006200743 0.005905768 -0.012298211
16 1 -0.008576192 0.001254618 0.005035543
-------------------------------------------------------------------
Cartesian Forces: Max 0.058691663 RMS 0.019319670
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.037311389 RMS 0.013782464
Search for a saddle point.
Step number 3 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
ITU= 0 0 0
LST/QST climbing along tangent vector
Eigenvalues --- -0.18105 0.00660 0.01803 0.01848 0.02000
Eigenvalues --- 0.02507 0.03148 0.04193 0.04786 0.05189
Eigenvalues --- 0.05481 0.05590 0.05940 0.06798 0.07367
Eigenvalues --- 0.07714 0.07936 0.07946 0.08260 0.08313
Eigenvalues --- 0.08406 0.10196 0.12184 0.15366 0.15971
Eigenvalues --- 0.15982 0.17761 0.32039 0.34347 0.34434
Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34441
Eigenvalues --- 0.34441 0.34598 0.36916 0.38493 0.39943
Eigenvalues --- 0.40868 0.528641000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 D5 D38 D2
1 0.58062 -0.57714 -0.17005 0.17005 -0.16960
D41 D8 D35 D11 D36
1 0.16960 -0.16582 0.16582 -0.16581 0.16581
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05479 -0.05479 -0.01047 -0.18105
2 R2 0.00025 -0.00025 0.00000 0.00660
3 R3 -0.05408 0.05408 0.00000 0.01803
4 R4 0.00311 -0.00311 0.00000 0.01848
5 R5 0.00420 -0.00420 0.00119 0.02000
6 R6 -0.58062 0.58062 -0.02013 0.02507
7 R7 0.57714 -0.57714 0.00000 0.03148
8 R8 -0.00400 0.00400 0.00000 0.04193
9 R9 -0.00293 0.00293 0.01075 0.04786
10 R10 -0.00293 0.00293 0.00000 0.05189
11 R11 -0.00400 0.00400 0.00000 0.05481
12 R12 -0.05408 0.05408 0.00335 0.05590
13 R13 0.05479 -0.05479 0.00229 0.05940
14 R14 0.00025 -0.00025 0.00160 0.06798
15 R15 0.00420 -0.00420 0.00000 0.07367
16 R16 0.00311 -0.00311 -0.00374 0.07714
17 A1 -0.00909 0.00909 0.00000 0.07936
18 A2 -0.00054 0.00054 0.00077 0.07946
19 A3 0.00964 -0.00964 0.00390 0.08260
20 A4 -0.01379 0.01379 0.00000 0.08313
21 A5 -0.02320 0.02320 0.01119 0.08406
22 A6 0.11187 -0.11187 0.00000 0.10196
23 A7 -0.02186 0.02186 0.00000 0.12184
24 A8 -0.00035 0.00035 -0.01978 0.15366
25 A9 0.04220 -0.04220 0.00107 0.15971
26 A10 -0.11296 0.11296 0.00000 0.15982
27 A11 0.03880 -0.03880 0.00000 0.17761
28 A12 0.03033 -0.03033 0.00641 0.32039
29 A13 -0.04405 0.04405 -0.01262 0.34347
30 A14 -0.00023 0.00023 -0.00028 0.34434
31 A15 0.03383 -0.03383 0.00000 0.34436
32 A16 -0.00023 0.00023 0.00000 0.34436
33 A17 -0.04405 0.04405 0.00007 0.34439
34 A18 -0.11296 0.11296 -0.00075 0.34440
35 A19 0.03383 -0.03383 0.00000 0.34441
36 A20 0.03033 -0.03033 0.00000 0.34441
37 A21 0.03880 -0.03880 0.00000 0.34598
38 A22 -0.00054 0.00054 0.00362 0.36916
39 A23 0.00964 -0.00964 0.00000 0.38493
40 A24 -0.00909 0.00909 -0.01019 0.39943
41 A25 0.11187 -0.11187 0.00000 0.40868
42 A26 0.04220 -0.04220 -0.05239 0.52864
43 A27 -0.00035 0.00035 0.000001000.00000
44 A28 -0.02320 0.02320 0.000001000.00000
45 A29 -0.01379 0.01379 0.000001000.00000
46 A30 -0.02186 0.02186 0.000001000.00000
47 D1 -0.00704 0.00704 0.000001000.00000
48 D2 0.16960 -0.16960 0.000001000.00000
49 D3 0.05452 -0.05452 0.000001000.00000
50 D4 -0.00658 0.00658 0.000001000.00000
51 D5 0.17005 -0.17005 0.000001000.00000
52 D6 0.05497 -0.05497 0.000001000.00000
53 D7 0.05320 -0.05320 0.000001000.00000
54 D8 0.16582 -0.16582 0.000001000.00000
55 D9 -0.00446 0.00446 0.000001000.00000
56 D10 0.05319 -0.05319 0.000001000.00000
57 D11 0.16581 -0.16581 0.000001000.00000
58 D12 -0.00446 0.00446 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 -0.00345 0.00345 0.000001000.00000
61 D15 -0.01116 0.01116 0.000001000.00000
62 D16 0.01116 -0.01116 0.000001000.00000
63 D17 0.00771 -0.00771 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 0.00345 -0.00345 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00771 0.00771 0.000001000.00000
68 D22 -0.01348 0.01348 0.000001000.00000
69 D23 -0.00210 0.00210 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01138 0.01138 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 0.00210 -0.00210 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01138 -0.01138 0.000001000.00000
76 D30 0.01348 -0.01348 0.000001000.00000
77 D31 -0.05320 0.05320 0.000001000.00000
78 D32 -0.05319 0.05319 0.000001000.00000
79 D33 0.00446 -0.00446 0.000001000.00000
80 D34 0.00446 -0.00446 0.000001000.00000
81 D35 -0.16582 0.16582 0.000001000.00000
82 D36 -0.16581 0.16581 0.000001000.00000
83 D37 -0.05497 0.05497 0.000001000.00000
84 D38 -0.17005 0.17005 0.000001000.00000
85 D39 0.00658 -0.00658 0.000001000.00000
86 D40 -0.05452 0.05452 0.000001000.00000
87 D41 -0.16960 0.16960 0.000001000.00000
88 D42 0.00704 -0.00704 0.000001000.00000
RFO step: Lambda0=6.038933251D-04 Lambda=-2.04581615D-02.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.06524633 RMS(Int)= 0.00390286
Iteration 2 RMS(Cart)= 0.00399775 RMS(Int)= 0.00155643
Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00155635
Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155635
ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972
R2 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901
R3 2.62097 -0.03490 0.00000 -0.02703 -0.02703 2.59394
R4 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031
R5 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594
R6 4.71930 0.02131 0.00000 0.00515 0.00505 4.72435
R7 4.93318 0.02982 0.00000 -0.09009 -0.08999 4.84319
R8 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049
R9 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581
R10 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581
R11 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049
R12 2.62097 -0.03490 0.00000 -0.02703 -0.02703 2.59394
R13 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972
R14 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901
R15 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594
R16 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031
A1 2.02682 -0.00356 0.00000 0.02768 0.02657 2.05339
A2 2.22856 0.00529 0.00000 -0.06464 -0.06645 2.16211
A3 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850
A4 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858
A5 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926
A6 1.49214 0.01489 0.00000 0.03538 0.03952 1.53166
A7 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376
A8 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081
A9 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387
A10 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833
A11 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327
A12 2.06464 -0.00147 0.00000 0.01767 0.01803 2.08267
A13 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904
A14 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329
A15 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185
A16 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329
A17 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904
A18 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833
A19 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185
A20 2.06464 -0.00147 0.00000 0.01767 0.01803 2.08267
A21 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327
A22 2.22856 0.00529 0.00000 -0.06464 -0.06645 2.16211
A23 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850
A24 2.02682 -0.00356 0.00000 0.02768 0.02657 2.05339
A25 1.49214 0.01489 0.00000 0.03538 0.03952 1.53166
A26 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387
A27 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081
A28 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926
A29 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858
A30 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376
D1 -3.09859 -0.00141 0.00000 -0.01127 -0.01236 -3.11095
D2 0.43565 -0.00203 0.00000 -0.05396 -0.05379 0.38186
D3 -1.30557 -0.01406 0.00000 -0.01486 -0.01502 -1.32059
D4 -0.00717 -0.01482 0.00000 -0.11067 -0.11067 -0.11785
D5 -2.75612 -0.01544 0.00000 -0.15336 -0.15210 -2.90822
D6 1.78585 -0.02747 0.00000 -0.11425 -0.11334 1.67251
D7 -1.76567 0.02836 0.00000 0.10742 0.10554 -1.66014
D8 2.63540 0.02261 0.00000 0.15463 0.15368 2.78908
D9 0.19278 0.00832 0.00000 0.05375 0.05323 0.24601
D10 1.32574 0.01492 0.00000 0.00789 0.00682 1.33256
D11 -0.55637 0.00916 0.00000 0.05511 0.05496 -0.50141
D12 -2.99899 -0.00512 0.00000 -0.04578 -0.04549 -3.04448
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.10526 0.00021 0.00000 0.00412 0.00369 2.10895
D15 -2.07963 -0.00151 0.00000 -0.01259 -0.01259 -2.09222
D16 2.07963 0.00151 0.00000 0.01259 0.01259 2.09222
D17 -2.09830 0.00172 0.00000 0.01671 0.01628 -2.08202
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.10526 -0.00021 0.00000 -0.00412 -0.00369 -2.10895
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.09830 -0.00172 0.00000 -0.01671 -0.01628 2.08202
D22 2.05670 0.00175 0.00000 0.03517 0.03371 2.09040
D23 -2.08299 -0.00214 0.00000 -0.02394 -0.02251 -2.10549
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.14350 0.00389 0.00000 0.05911 0.05621 -2.08729
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.08299 0.00214 0.00000 0.02394 0.02251 2.10549
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.14350 -0.00389 0.00000 -0.05911 -0.05621 2.08729
D30 -2.05670 -0.00175 0.00000 -0.03517 -0.03371 -2.09040
D31 1.76567 -0.02836 0.00000 -0.10742 -0.10554 1.66014
D32 -1.32574 -0.01492 0.00000 -0.00789 -0.00682 -1.33256
D33 -0.19278 -0.00832 0.00000 -0.05375 -0.05323 -0.24601
D34 2.99899 0.00512 0.00000 0.04578 0.04549 3.04448
D35 -2.63540 -0.02261 0.00000 -0.15463 -0.15368 -2.78908
D36 0.55637 -0.00916 0.00000 -0.05511 -0.05496 0.50141
D37 -1.78585 0.02747 0.00000 0.11425 0.11334 -1.67251
D38 2.75612 0.01544 0.00000 0.15336 0.15210 2.90822
D39 0.00717 0.01482 0.00000 0.11067 0.11067 0.11785
D40 1.30557 0.01406 0.00000 0.01486 0.01502 1.32059
D41 -0.43565 0.00203 0.00000 0.05396 0.05379 -0.38186
D42 3.09859 0.00141 0.00000 0.01127 0.01236 3.11095
Item Value Threshold Converged?
Maximum Force 0.037311 0.000450 NO
RMS Force 0.013782 0.000300 NO
Maximum Displacement 0.201526 0.001800 NO
RMS Displacement 0.066973 0.001200 NO
Predicted change in Energy=-3.175749D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.273200 -1.496061 0.121154
2 6 0 -0.761128 -2.768597 -0.079486
3 1 0 -1.809517 -1.309330 1.044831
4 1 0 -0.197018 -2.982591 -0.974864
5 1 0 -1.164792 -3.616244 0.448983
6 6 0 -1.000521 -0.424496 -0.692218
7 6 0 0.851619 0.166769 0.977655
8 1 0 -1.650689 0.437570 -0.699560
9 1 0 -0.547661 -0.595498 -1.660562
10 1 0 1.800390 0.154079 0.456422
11 1 0 0.600021 1.156073 1.329661
12 6 0 0.455092 -0.944332 1.679367
13 6 0 1.045564 -2.191839 1.549413
14 1 0 -0.453147 -0.876331 2.267723
15 1 0 0.848502 -2.973532 2.264152
16 1 0 1.935007 -2.301977 0.947351
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.386297 0.000000
3 H 1.084290 2.119592 0.000000
4 H 2.137567 1.079683 3.078819 0.000000
5 H 2.148115 1.077372 2.468311 1.834515 0.000000
6 C 1.372654 2.434657 2.110627 2.696174 3.393608
7 C 2.830805 3.512104 3.043850 3.851031 4.319328
8 H 2.134245 3.384571 2.473820 3.726453 4.241304
9 H 2.124130 2.695872 3.069362 2.508255 3.735764
10 H 3.504615 3.923087 3.939444 3.984585 4.796634
11 H 3.464572 4.386508 3.459076 4.803607 5.163832
12 C 2.391532 2.810818 2.379981 3.409500 3.358122
13 C 2.810818 2.500019 3.030662 2.922545 2.850535
14 H 2.379981 3.030662 1.876883 3.875088 3.364725
15 H 3.358122 2.850535 3.364725 3.403589 2.785905
16 H 3.409500 2.922545 3.875088 2.950199 3.403589
6 7 8 9 10
6 C 0.000000
7 C 2.562907 0.000000
8 H 1.079783 3.024554 0.000000
9 H 1.082595 3.082082 1.790928 0.000000
10 H 3.082082 1.082595 3.650563 3.249128 0.000000
11 H 3.024554 1.079783 3.114430 3.650563 1.790928
12 C 2.830805 1.372654 3.464572 3.504615 2.124130
13 C 3.512104 2.434657 4.386508 3.923087 2.695872
14 H 3.043850 2.110627 3.459076 3.939444 3.069362
15 H 4.319328 3.393608 5.163832 4.796634 3.735764
16 H 3.851031 2.696174 4.803607 3.984585 2.508255
11 12 13 14 15
11 H 0.000000
12 C 2.134245 0.000000
13 C 3.384571 1.386297 0.000000
14 H 2.473820 1.084290 2.119592 0.000000
15 H 4.241304 2.148115 1.077372 2.468311 0.000000
16 H 3.726453 2.137567 1.079683 3.078819 1.834515
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.396534 0.203628 1.195766
2 6 0 0.749793 0.981325 1.250010
3 1 0 -1.327354 0.696622 0.938442
4 1 0 1.699120 0.518908 1.475100
5 1 0 0.687946 2.047379 1.392953
6 6 0 -0.396534 -1.166349 1.281454
7 6 0 -0.396534 -1.166349 -1.281454
8 1 0 -1.294794 -1.698340 1.557215
9 1 0 0.494730 -1.676189 1.624564
10 1 0 0.494730 -1.676189 -1.624564
11 1 0 -1.294794 -1.698340 -1.557215
12 6 0 -0.396534 0.203628 -1.195766
13 6 0 0.749793 0.981325 -1.250010
14 1 0 -1.327354 0.696622 -0.938442
15 1 0 0.687946 2.047379 -1.392953
16 1 0 1.699120 0.518908 -1.475100
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4551798 3.3826467 2.2258676
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 224.1092388649 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.544333581 A.U. after 12 cycles
Convg = 0.8478D-08 -V/T = 2.0023
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.026667314 -0.019778410 -0.032825745
2 6 0.005075997 0.016329177 0.011579153
3 1 -0.006888306 -0.004926305 -0.015552201
4 1 -0.001807268 0.000836441 0.004288784
5 1 0.005444672 0.004252179 0.002295910
6 6 -0.007572154 -0.004264989 -0.004473293
7 6 0.005971732 0.000058678 0.007737762
8 1 0.010259961 0.002608014 0.012260112
9 1 0.006691181 0.000007504 0.008485759
10 1 -0.008291514 -0.004775480 -0.005022515
11 1 -0.012871853 -0.004776445 -0.008595340
12 6 0.038694494 0.001087295 0.026103919
13 6 -0.016575070 0.009417422 -0.007941269
14 1 0.016595028 0.002570372 0.005620179
15 1 -0.003822288 0.001293852 -0.006059104
16 1 -0.004237298 0.000060693 0.002097889
-------------------------------------------------------------------
Cartesian Forces: Max 0.038694494 RMS 0.012024258
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.020306472 RMS 0.008768725
Search for a saddle point.
Step number 4 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 0 0
Eigenvalues --- -0.23432 0.00627 0.01107 0.01804 0.01905
Eigenvalues --- 0.02126 0.03355 0.04290 0.05178 0.05627
Eigenvalues --- 0.05678 0.05727 0.06156 0.07312 0.07326
Eigenvalues --- 0.07781 0.07858 0.08095 0.08096 0.08187
Eigenvalues --- 0.08351 0.10079 0.12374 0.15595 0.15806
Eigenvalues --- 0.15906 0.17469 0.32041 0.34413 0.34436
Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441
Eigenvalues --- 0.34466 0.34598 0.38581 0.39288 0.40708
Eigenvalues --- 0.41661 0.523531000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R3 R12 R13
1 0.58896 -0.53531 -0.17136 -0.17136 0.16937
R1 D8 D35 D11 D36
1 0.16937 0.14800 -0.14800 0.14070 -0.14070
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05409 0.16937 -0.00097 -0.23432
2 R2 -0.00004 0.02143 0.00000 0.00627
3 R3 -0.05455 -0.17136 -0.03687 0.01107
4 R4 0.00293 -0.00473 0.00000 0.01804
5 R5 0.00400 -0.00498 0.00000 0.01905
6 R6 -0.57691 -0.53531 0.01008 0.02126
7 R7 0.57778 0.58896 0.00000 0.03355
8 R8 -0.00417 -0.00591 0.00000 0.04290
9 R9 -0.00307 -0.00217 -0.01760 0.05178
10 R10 -0.00307 -0.00217 0.00000 0.05627
11 R11 -0.00417 -0.00591 0.00000 0.05678
12 R12 -0.05455 -0.17136 0.00118 0.05727
13 R13 0.05409 0.16937 -0.00165 0.06156
14 R14 -0.00004 0.02143 0.00366 0.07312
15 R15 0.00400 -0.00498 0.00000 0.07326
16 R16 0.00293 -0.00473 0.01041 0.07781
17 A1 -0.00945 0.03260 0.00000 0.07858
18 A2 -0.00005 -0.05113 0.00000 0.08095
19 A3 0.00944 0.01724 -0.00015 0.08096
20 A4 -0.01256 -0.02280 -0.00358 0.08187
21 A5 -0.02022 -0.01581 -0.00763 0.08351
22 A6 0.11240 0.10644 0.00000 0.10079
23 A7 -0.01931 -0.00651 0.00000 0.12374
24 A8 0.00035 0.02215 -0.02089 0.15595
25 A9 0.03846 0.00168 0.00000 0.15806
26 A10 -0.11149 -0.11620 0.00610 0.15906
27 A11 0.03413 0.03128 0.00000 0.17469
28 A12 0.02483 0.03241 0.00983 0.32041
29 A13 -0.03950 -0.02217 -0.00938 0.34413
30 A14 -0.00198 0.00876 0.00131 0.34436
31 A15 0.02826 0.01154 0.00000 0.34436
32 A16 -0.00198 0.00876 0.00000 0.34436
33 A17 -0.03950 -0.02217 0.00048 0.34441
34 A18 -0.11149 -0.11620 0.00000 0.34441
35 A19 0.02826 0.01154 0.00000 0.34441
36 A20 0.02483 0.03241 -0.00709 0.34466
37 A21 0.03413 0.03128 0.00000 0.34598
38 A22 -0.00005 -0.05113 0.00000 0.38581
39 A23 0.00944 0.01724 0.01268 0.39288
40 A24 -0.00945 0.03260 0.00000 0.40708
41 A25 0.11240 0.10644 -0.01170 0.41661
42 A26 0.03846 0.00168 -0.06156 0.52353
43 A27 0.00035 0.02215 0.000001000.00000
44 A28 -0.02022 -0.01581 0.000001000.00000
45 A29 -0.01256 -0.02280 0.000001000.00000
46 A30 -0.01931 -0.00651 0.000001000.00000
47 D1 -0.00566 -0.01356 0.000001000.00000
48 D2 0.16943 0.13613 0.000001000.00000
49 D3 0.05826 0.07121 0.000001000.00000
50 D4 -0.00542 -0.02203 0.000001000.00000
51 D5 0.16967 0.12766 0.000001000.00000
52 D6 0.05851 0.06275 0.000001000.00000
53 D7 0.06032 0.05617 0.000001000.00000
54 D8 0.16926 0.14800 0.000001000.00000
55 D9 -0.00266 0.00387 0.000001000.00000
56 D10 0.05906 0.04887 0.000001000.00000
57 D11 0.16801 0.14070 0.000001000.00000
58 D12 -0.00391 -0.00343 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 -0.00420 -0.00180 0.000001000.00000
61 D15 -0.01225 -0.00210 0.000001000.00000
62 D16 0.01225 0.00210 0.000001000.00000
63 D17 0.00806 0.00031 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 0.00420 0.00180 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00806 -0.00031 0.000001000.00000
68 D22 -0.01282 -0.00515 0.000001000.00000
69 D23 -0.00201 0.00076 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01081 -0.00591 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 0.00201 -0.00076 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01081 0.00591 0.000001000.00000
76 D30 0.01282 0.00515 0.000001000.00000
77 D31 -0.06032 -0.05617 0.000001000.00000
78 D32 -0.05906 -0.04887 0.000001000.00000
79 D33 0.00266 -0.00387 0.000001000.00000
80 D34 0.00391 0.00343 0.000001000.00000
81 D35 -0.16926 -0.14800 0.000001000.00000
82 D36 -0.16801 -0.14070 0.000001000.00000
83 D37 -0.05851 -0.06275 0.000001000.00000
84 D38 -0.16967 -0.12766 0.000001000.00000
85 D39 0.00542 0.02203 0.000001000.00000
86 D40 -0.05826 -0.07121 0.000001000.00000
87 D41 -0.16943 -0.13613 0.000001000.00000
88 D42 0.00566 0.01356 0.000001000.00000
RFO step: Lambda0=4.032503746D-06 Lambda=-4.23431175D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.694
Iteration 1 RMS(Cart)= 0.07394693 RMS(Int)= 0.00369891
Iteration 2 RMS(Cart)= 0.00420716 RMS(Int)= 0.00144555
Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144547
Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144547
ClnCor: largest displacement from symmetrization is 3.13D-09 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091
R2 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649
R3 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599
R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168
R5 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005
R6 4.72435 0.00986 0.00000 -0.11079 -0.11052 4.61383
R7 4.84319 0.01154 0.00000 -0.13846 -0.13873 4.70446
R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298
R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456
R10 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456
R11 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298
R12 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599
R13 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091
R14 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649
R15 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005
R16 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168
A1 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239
A2 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163
A3 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574
A4 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411
A5 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634
A6 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389
A7 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629
A8 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73191
A9 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393
A10 1.50833 0.01117 0.00000 0.06601 0.06823 1.57656
A11 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674
A12 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581
A13 1.82904 -0.00209 0.00000 -0.06534 -0.06756 1.76148
A14 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79340
A15 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399
A16 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79340
A17 1.82904 -0.00209 0.00000 -0.06534 -0.06756 1.76148
A18 1.50833 0.01117 0.00000 0.06601 0.06823 1.57656
A19 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399
A20 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581
A21 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674
A22 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163
A23 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574
A24 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239
A25 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389
A26 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393
A27 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73191
A28 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634
A29 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411
A30 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629
D1 -3.11095 -0.00090 0.00000 -0.01521 -0.01572 -3.12666
D2 0.38186 -0.00124 0.00000 -0.03387 -0.03353 0.34833
D3 -1.32059 -0.01078 0.00000 -0.03685 -0.03676 -1.35735
D4 -0.11785 -0.01043 0.00000 -0.10198 -0.10199 -0.21983
D5 -2.90822 -0.01076 0.00000 -0.12064 -0.11980 -3.02802
D6 1.67251 -0.02031 0.00000 -0.12362 -0.12304 1.54948
D7 -1.66014 0.02028 0.00000 0.12092 0.12023 -1.53990
D8 2.78908 0.01617 0.00000 0.15663 0.15619 2.94526
D9 0.24601 0.00557 0.00000 0.04521 0.04474 0.29075
D10 1.33256 0.01071 0.00000 0.03404 0.03393 1.36649
D11 -0.50141 0.00660 0.00000 0.06975 0.06989 -0.43152
D12 -3.04448 -0.00400 0.00000 -0.04167 -0.04156 -3.08604
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.10895 0.00085 0.00000 0.01394 0.01361 2.12256
D15 -2.09222 -0.00053 0.00000 -0.00446 -0.00378 -2.09600
D16 2.09222 0.00053 0.00000 0.00446 0.00378 2.09600
D17 -2.08202 0.00137 0.00000 0.01840 0.01739 -2.06463
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.10895 -0.00085 0.00000 -0.01394 -0.01361 -2.12256
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.08202 -0.00137 0.00000 -0.01840 -0.01739 2.06463
D22 2.09040 0.00011 0.00000 0.01355 0.01131 2.10171
D23 -2.10549 -0.00191 0.00000 -0.02574 -0.02382 -2.12932
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.08729 0.00202 0.00000 0.03929 0.03513 -2.05216
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.10549 0.00191 0.00000 0.02574 0.02382 2.12932
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.08729 -0.00202 0.00000 -0.03929 -0.03513 2.05216
D30 -2.09040 -0.00011 0.00000 -0.01355 -0.01131 -2.10171
D31 1.66014 -0.02028 0.00000 -0.12092 -0.12023 1.53990
D32 -1.33256 -0.01071 0.00000 -0.03404 -0.03393 -1.36649
D33 -0.24601 -0.00557 0.00000 -0.04521 -0.04474 -0.29075
D34 3.04448 0.00400 0.00000 0.04167 0.04156 3.08604
D35 -2.78908 -0.01617 0.00000 -0.15663 -0.15619 -2.94526
D36 0.50141 -0.00660 0.00000 -0.06975 -0.06989 0.43152
D37 -1.67251 0.02031 0.00000 0.12362 0.12304 -1.54948
D38 2.90822 0.01076 0.00000 0.12064 0.11980 3.02802
D39 0.11785 0.01043 0.00000 0.10198 0.10199 0.21983
D40 1.32059 0.01078 0.00000 0.03685 0.03676 1.35735
D41 -0.38186 0.00124 0.00000 0.03387 0.03353 -0.34833
D42 3.11095 0.00090 0.00000 0.01521 0.01572 3.12666
Item Value Threshold Converged?
Maximum Force 0.020306 0.000450 NO
RMS Force 0.008769 0.000300 NO
Maximum Displacement 0.221015 0.001800 NO
RMS Displacement 0.074657 0.001200 NO
Predicted change in Energy=-2.508021D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.331578 -1.512104 0.104254
2 6 0 -0.744147 -2.751893 -0.059352
3 1 0 -1.921985 -1.341779 0.989560
4 1 0 -0.139510 -2.939080 -0.928405
5 1 0 -1.102514 -3.613182 0.473361
6 6 0 -0.976178 -0.428377 -0.661507
7 6 0 0.822908 0.145952 0.960534
8 1 0 -1.556687 0.477311 -0.651259
9 1 0 -0.430705 -0.581907 -1.576956
10 1 0 1.711920 0.102092 0.354817
11 1 0 0.537100 1.145718 1.236482
12 6 0 0.478955 -0.934120 1.736614
13 6 0 1.020278 -2.188629 1.531440
14 1 0 -0.385272 -0.851208 2.375048
15 1 0 0.821752 -2.998891 2.208264
16 1 0 1.874188 -2.296240 0.887127
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381636 0.000000
3 H 1.077664 2.115642 0.000000
4 H 2.126893 1.075119 3.067113 0.000000
5 H 2.145517 1.074257 2.469265 1.829410 0.000000
6 C 1.373740 2.411464 2.110658 2.659865 3.383323
7 C 2.850293 3.448672 3.122279 3.743229 4.251551
8 H 2.139916 3.382060 2.476856 3.709033 4.266518
9 H 2.122099 2.666498 3.064038 2.462048 3.720720
10 H 3.454169 3.788011 3.961430 3.784597 4.662441
11 H 3.440627 4.302575 3.506524 4.672270 5.090955
12 C 2.505333 2.832979 2.547310 3.391857 3.357711
13 C 2.832979 2.441532 3.109293 2.821191 2.766791
14 H 2.547310 3.109293 2.126435 3.915663 3.429192
15 H 3.357711 2.766791 3.429192 3.281203 2.662713
16 H 3.391857 2.821191 3.915663 2.786464 3.281203
6 7 8 9 10
6 C 0.000000
7 C 2.489494 0.000000
8 H 1.075809 2.893120 0.000000
9 H 1.076642 2.922358 1.801858 0.000000
10 H 2.922358 1.076642 3.440460 2.964868 0.000000
11 H 2.893120 1.075809 2.897287 3.440460 1.801858
12 C 2.850293 1.373740 3.440627 3.454169 2.122099
13 C 3.448672 2.411464 4.302575 3.788011 2.666498
14 H 3.122279 2.110658 3.506524 3.961430 3.064038
15 H 4.251551 3.383323 5.090955 4.662441 3.720720
16 H 3.743229 2.659865 4.672270 3.784597 2.462048
11 12 13 14 15
11 H 0.000000
12 C 2.139916 0.000000
13 C 3.382060 1.381636 0.000000
14 H 2.476856 1.077664 2.115642 0.000000
15 H 4.266518 2.145517 1.074257 2.469265 0.000000
16 H 3.709033 2.126893 1.075119 3.067113 1.829410
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.407199 0.222316 1.252666
2 6 0 0.762228 0.957395 1.220766
3 1 0 -1.335816 0.735288 1.063217
4 1 0 1.701328 0.463202 1.393232
5 1 0 0.752173 2.025898 1.331357
6 6 0 -0.407199 -1.151401 1.244747
7 6 0 -0.407199 -1.151401 -1.244747
8 1 0 -1.302992 -1.711175 1.448644
9 1 0 0.498330 -1.683078 1.482434
10 1 0 0.498330 -1.683078 -1.482434
11 1 0 -1.302992 -1.711175 -1.448644
12 6 0 -0.407199 0.222316 -1.252666
13 6 0 0.762228 0.957395 -1.220766
14 1 0 -1.335816 0.735288 -1.063217
15 1 0 0.752173 2.025898 -1.331357
16 1 0 1.701328 0.463202 -1.393232
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4803176 3.4233393 2.2638017
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 224.9343557918 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.569100232 A.U. after 13 cycles
Convg = 0.1310D-08 -V/T = 2.0021
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.009485534 -0.012381140 -0.026838799
2 6 0.004810017 0.011449461 0.014772862
3 1 -0.006078529 -0.002754386 -0.008136817
4 1 -0.000192563 -0.000611951 0.001551627
5 1 0.002034520 0.002157488 0.000892920
6 6 -0.002221121 0.001003003 0.004278162
7 6 -0.004264415 0.000350715 0.002435946
8 1 0.005204612 0.000877487 0.007961382
9 1 0.004441613 -0.000214659 0.004178008
10 1 -0.004060620 -0.002928860 -0.003487534
11 1 -0.008021623 -0.003344775 -0.003963282
12 6 0.029825189 0.000168175 0.008603423
13 6 -0.017943707 0.004185701 -0.005741706
14 1 0.008851567 0.002011807 0.005324034
15 1 -0.001650829 0.000980999 -0.002429760
16 1 -0.001248576 -0.000949066 0.000599534
-------------------------------------------------------------------
Cartesian Forces: Max 0.029825189 RMS 0.008195323
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.013854101 RMS 0.005599521
Search for a saddle point.
Step number 5 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
ITU= 0 0 0 0 0
Eigenvalues --- -0.23357 0.00607 0.01450 0.01759 0.01944
Eigenvalues --- 0.02306 0.03569 0.04488 0.05560 0.05718
Eigenvalues --- 0.05766 0.05971 0.06459 0.07316 0.07490
Eigenvalues --- 0.07735 0.07784 0.07872 0.07998 0.08431
Eigenvalues --- 0.08604 0.09661 0.12968 0.15515 0.15524
Eigenvalues --- 0.15727 0.17636 0.31960 0.34422 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444
Eigenvalues --- 0.34463 0.34598 0.38602 0.39221 0.40633
Eigenvalues --- 0.41681 0.518001000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.59359 -0.53518 -0.17136 -0.17136 0.16903
R1 D8 D35 D11 D36
1 0.16903 0.14489 -0.14489 0.14080 -0.14080
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05419 0.16903 -0.00184 -0.23357
2 R2 -0.00002 0.02153 0.00000 0.00607
3 R3 -0.05434 -0.17136 -0.02747 0.01450
4 R4 0.00298 -0.00468 0.00000 0.01759
5 R5 0.00406 -0.00498 0.00000 0.01944
6 R6 -0.57693 -0.53518 0.01444 0.02306
7 R7 0.57697 0.59359 0.00000 0.03569
8 R8 -0.00412 -0.00587 0.00000 0.04488
9 R9 -0.00304 -0.00207 -0.01285 0.05560
10 R10 -0.00304 -0.00207 0.00764 0.05718
11 R11 -0.00412 -0.00587 0.00000 0.05766
12 R12 -0.05434 -0.17136 0.00000 0.05971
13 R13 0.05419 0.16903 0.00096 0.06459
14 R14 -0.00002 0.02153 0.00297 0.07316
15 R15 0.00406 -0.00498 0.00000 0.07490
16 R16 0.00298 -0.00468 0.00000 0.07735
17 A1 -0.00957 0.03089 -0.00455 0.07784
18 A2 -0.00004 -0.04956 0.00000 0.07872
19 A3 0.00956 0.01694 -0.00086 0.07998
20 A4 -0.01088 -0.02113 -0.00146 0.08431
21 A5 -0.02095 -0.01628 0.00097 0.08604
22 A6 0.11080 0.10456 0.00000 0.09661
23 A7 -0.01768 -0.00534 0.00000 0.12968
24 A8 0.00216 0.02394 0.00000 0.15515
25 A9 0.03770 0.00144 0.00723 0.15524
26 A10 -0.11023 -0.11039 0.00859 0.15727
27 A11 0.03028 0.02621 0.00000 0.17636
28 A12 0.01787 0.02542 0.00993 0.31960
29 A13 -0.03797 -0.02279 -0.00294 0.34422
30 A14 -0.00279 0.00854 0.00000 0.34436
31 A15 0.02309 0.00800 0.00000 0.34436
32 A16 -0.00279 0.00854 -0.00080 0.34438
33 A17 -0.03797 -0.02279 0.00000 0.34441
34 A18 -0.11023 -0.11039 0.00000 0.34441
35 A19 0.02309 0.00800 0.00016 0.34444
36 A20 0.01787 0.02542 -0.00312 0.34463
37 A21 0.03028 0.02621 0.00000 0.34598
38 A22 -0.00004 -0.04956 0.00000 0.38602
39 A23 0.00956 0.01694 0.00704 0.39221
40 A24 -0.00957 0.03089 0.00000 0.40633
41 A25 0.11080 0.10456 -0.00601 0.41681
42 A26 0.03770 0.00144 -0.03472 0.51800
43 A27 0.00216 0.02394 0.000001000.00000
44 A28 -0.02095 -0.01628 0.000001000.00000
45 A29 -0.01088 -0.02113 0.000001000.00000
46 A30 -0.01768 -0.00534 0.000001000.00000
47 D1 -0.00564 -0.01306 0.000001000.00000
48 D2 0.16989 0.13669 0.000001000.00000
49 D3 0.05960 0.07234 0.000001000.00000
50 D4 -0.00467 -0.01891 0.000001000.00000
51 D5 0.17086 0.13083 0.000001000.00000
52 D6 0.06057 0.06648 0.000001000.00000
53 D7 0.06158 0.05287 0.000001000.00000
54 D8 0.17081 0.14489 0.000001000.00000
55 D9 -0.00358 0.00194 0.000001000.00000
56 D10 0.06009 0.04878 0.000001000.00000
57 D11 0.16931 0.14080 0.000001000.00000
58 D12 -0.00508 -0.00215 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 -0.00268 -0.00211 0.000001000.00000
61 D15 -0.01145 -0.00238 0.000001000.00000
62 D16 0.01145 0.00238 0.000001000.00000
63 D17 0.00877 0.00027 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 0.00268 0.00211 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00877 -0.00027 0.000001000.00000
68 D22 -0.01121 -0.00185 0.000001000.00000
69 D23 -0.00076 0.00153 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01046 -0.00338 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 0.00076 -0.00153 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01046 0.00338 0.000001000.00000
76 D30 0.01121 0.00185 0.000001000.00000
77 D31 -0.06158 -0.05287 0.000001000.00000
78 D32 -0.06009 -0.04878 0.000001000.00000
79 D33 0.00358 -0.00194 0.000001000.00000
80 D34 0.00508 0.00215 0.000001000.00000
81 D35 -0.17081 -0.14489 0.000001000.00000
82 D36 -0.16931 -0.14080 0.000001000.00000
83 D37 -0.06057 -0.06648 0.000001000.00000
84 D38 -0.17086 -0.13083 0.000001000.00000
85 D39 0.00467 0.01891 0.000001000.00000
86 D40 -0.05960 -0.07234 0.000001000.00000
87 D41 -0.16989 -0.13669 0.000001000.00000
88 D42 0.00564 0.01306 0.000001000.00000
RFO step: Lambda0=1.455496428D-05 Lambda=-2.81668842D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.609
Iteration 1 RMS(Cart)= 0.06562060 RMS(Int)= 0.00219274
Iteration 2 RMS(Cart)= 0.00300977 RMS(Int)= 0.00069335
Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00069333
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069333
ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 11.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654
R2 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550
R3 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221
R4 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036
R5 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710
R6 4.61383 0.00122 0.00000 -0.15738 -0.15728 4.45654
R7 4.70446 0.00084 0.00000 -0.16648 -0.16658 4.53789
R8 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867
R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171
R10 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171
R11 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867
R12 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221
R13 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654
R14 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550
R15 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710
R16 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036
A1 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984
A2 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12656
A3 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095
A4 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511
A5 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490
A6 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031
A7 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441
A8 1.73191 -0.00981 0.00000 -0.05004 -0.05018 1.68173
A9 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269
A10 1.57656 0.00752 0.00000 0.05839 0.05846 1.63502
A11 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649
A12 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946
A13 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551
A14 1.79340 -0.01236 0.00000 -0.08439 -0.08469 1.70870
A15 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549
A16 1.79340 -0.01236 0.00000 -0.08439 -0.08469 1.70870
A17 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551
A18 1.57656 0.00752 0.00000 0.05839 0.05846 1.63502
A19 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549
A20 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946
A21 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649
A22 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12656
A23 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095
A24 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984
A25 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031
A26 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269
A27 1.73191 -0.00981 0.00000 -0.05004 -0.05018 1.68173
A28 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490
A29 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511
A30 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441
D1 -3.12666 -0.00089 0.00000 -0.02393 -0.02400 3.13252
D2 0.34833 -0.00021 0.00000 -0.01572 -0.01569 0.33264
D3 -1.35735 -0.00788 0.00000 -0.04908 -0.04907 -1.40642
D4 -0.21983 -0.00686 0.00000 -0.07911 -0.07922 -0.29905
D5 -3.02802 -0.00618 0.00000 -0.07091 -0.07091 -3.09893
D6 1.54948 -0.01385 0.00000 -0.10426 -0.10428 1.44520
D7 -1.53990 0.01375 0.00000 0.10316 0.10314 -1.43676
D8 2.94526 0.01005 0.00000 0.10876 0.10886 3.05412
D9 0.29075 0.00378 0.00000 0.03998 0.03987 0.33062
D10 1.36649 0.00775 0.00000 0.04817 0.04818 1.41467
D11 -0.43152 0.00405 0.00000 0.05377 0.05390 -0.37763
D12 -3.08604 -0.00222 0.00000 -0.01502 -0.01509 -3.10113
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.12256 0.00038 0.00000 0.00657 0.00702 2.12957
D15 -2.09600 -0.00045 0.00000 -0.00549 -0.00466 -2.10067
D16 2.09600 0.00045 0.00000 0.00549 0.00466 2.10067
D17 -2.06463 0.00084 0.00000 0.01206 0.01168 -2.05295
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.12256 -0.00038 0.00000 -0.00657 -0.00702 -2.12957
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.06463 -0.00084 0.00000 -0.01206 -0.01168 2.05295
D22 2.10171 -0.00012 0.00000 0.00634 0.00477 2.10648
D23 -2.12932 -0.00056 0.00000 -0.00838 -0.00764 -2.13696
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.05216 0.00044 0.00000 0.01472 0.01241 -2.03975
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.12932 0.00056 0.00000 0.00838 0.00764 2.13696
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.05216 -0.00044 0.00000 -0.01472 -0.01241 2.03975
D30 -2.10171 0.00012 0.00000 -0.00634 -0.00477 -2.10648
D31 1.53990 -0.01375 0.00000 -0.10316 -0.10314 1.43676
D32 -1.36649 -0.00775 0.00000 -0.04817 -0.04818 -1.41467
D33 -0.29075 -0.00378 0.00000 -0.03998 -0.03987 -0.33062
D34 3.08604 0.00222 0.00000 0.01502 0.01509 3.10113
D35 -2.94526 -0.01005 0.00000 -0.10876 -0.10886 -3.05412
D36 0.43152 -0.00405 0.00000 -0.05377 -0.05390 0.37763
D37 -1.54948 0.01385 0.00000 0.10426 0.10428 -1.44520
D38 3.02802 0.00618 0.00000 0.07091 0.07091 3.09893
D39 0.21983 0.00686 0.00000 0.07911 0.07922 0.29905
D40 1.35735 0.00788 0.00000 0.04908 0.04907 1.40642
D41 -0.34833 0.00021 0.00000 0.01572 0.01569 -0.33264
D42 3.12666 0.00089 0.00000 0.02393 0.02400 -3.13252
Item Value Threshold Converged?
Maximum Force 0.013854 0.000450 NO
RMS Force 0.005600 0.000300 NO
Maximum Displacement 0.196201 0.001800 NO
RMS Displacement 0.065691 0.001200 NO
Predicted change in Energy=-1.474768D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.356577 -1.522030 0.080183
2 6 0 -0.716749 -2.738954 -0.030451
3 1 0 -2.007786 -1.367598 0.924163
4 1 0 -0.068412 -2.921040 -0.867637
5 1 0 -1.069899 -3.602192 0.499436
6 6 0 -0.946626 -0.421722 -0.628996
7 6 0 0.788758 0.132271 0.935611
8 1 0 -1.498043 0.498813 -0.597230
9 1 0 -0.326880 -0.548504 -1.498336
10 1 0 1.622123 0.073684 0.258869
11 1 0 0.476440 1.129134 1.182948
12 6 0 0.506045 -0.927418 1.759507
13 6 0 0.987528 -2.194891 1.506110
14 1 0 -0.311258 -0.826009 2.453739
15 1 0 0.792080 -3.007785 2.178181
16 1 0 1.807781 -2.322095 0.823923
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.379320 0.000000
3 H 1.077138 2.111560 0.000000
4 H 2.124843 1.074418 3.063479 0.000000
5 H 2.141268 1.072695 2.460373 1.826426 0.000000
6 C 1.371740 2.404301 2.105480 2.659849 3.376972
7 C 2.840938 3.382862 3.173388 3.648171 4.194170
8 H 2.136049 3.378578 2.461293 3.716498 4.266640
9 H 2.121262 2.665475 3.060206 2.468504 3.724001
10 H 3.383915 3.669463 3.961836 3.618742 4.562556
11 H 3.406569 4.225890 3.531575 4.572272 5.024321
12 C 2.577412 2.825038 2.685313 3.347598 3.350491
13 C 2.825038 2.358301 3.161484 2.697587 2.688288
14 H 2.685313 3.161484 2.347579 3.934421 3.478797
15 H 3.350491 2.688288 3.478797 3.166225 2.576523
16 H 3.347598 2.697587 3.934421 2.596192 3.166225
6 7 8 9 10
6 C 0.000000
7 C 2.401346 0.000000
8 H 1.073525 2.777303 0.000000
9 H 1.075133 2.762644 1.811212 0.000000
10 H 2.762644 1.075133 3.263292 2.696942 0.000000
11 H 2.777303 1.073525 2.732201 3.263292 1.811212
12 C 2.840938 1.371740 3.406569 3.383915 2.121262
13 C 3.382862 2.404301 4.225890 3.669463 2.665475
14 H 3.173388 2.105480 3.531575 3.961836 3.060206
15 H 4.194170 3.376972 5.024321 4.562556 3.724001
16 H 3.648171 2.659849 4.572272 3.618742 2.468504
11 12 13 14 15
11 H 0.000000
12 C 2.136049 0.000000
13 C 3.378578 1.379320 0.000000
14 H 2.461293 1.077138 2.111560 0.000000
15 H 4.266640 2.141268 1.072695 2.460373 0.000000
16 H 3.716498 2.124843 1.074418 3.063479 1.826426
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.404959 0.220882 1.288706
2 6 0 0.756265 0.957143 1.179151
3 1 0 -1.343717 0.736393 1.173790
4 1 0 1.705447 0.467980 1.298096
5 1 0 0.749545 2.024254 1.288262
6 6 0 -0.404959 -1.148031 1.200673
7 6 0 -0.404959 -1.148031 -1.200673
8 1 0 -1.300155 -1.716988 1.366100
9 1 0 0.510793 -1.691598 1.348471
10 1 0 0.510793 -1.691598 -1.348471
11 1 0 -1.300155 -1.716988 -1.366100
12 6 0 -0.404959 0.220882 -1.288706
13 6 0 0.756265 0.957143 -1.179151
14 1 0 -1.343717 0.736393 -1.173790
15 1 0 0.749545 2.024254 -1.288262
16 1 0 1.705447 0.467980 -1.298096
---------------------------------------------------------------------
Rotational constants (GHZ): 4.4941635 3.5246808 2.3117418
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 226.2763692909 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.583971902 A.U. after 12 cycles
Convg = 0.5948D-08 -V/T = 2.0019
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.005185391 -0.007404232 -0.019396747
2 6 0.007110739 0.007543916 0.014458326
3 1 -0.004785225 -0.002189933 -0.006040489
4 1 -0.000550939 -0.000929360 0.000552048
5 1 0.000088428 0.000641343 -0.000231891
6 6 0.001274187 0.002611146 0.006313589
7 6 -0.006873007 0.000010285 -0.001031853
8 1 0.002234939 0.000446303 0.004268311
9 1 0.002106642 0.000012942 0.002144545
10 1 -0.002117636 -0.001335591 -0.001664029
11 1 -0.004267839 -0.001629604 -0.001594540
12 6 0.020965964 0.000944167 0.004181098
13 6 -0.016447627 0.000023286 -0.006781701
14 1 0.006631640 0.001454717 0.004252862
15 1 0.000000590 0.000613302 -0.000311086
16 1 -0.000185465 -0.000812688 0.000881556
-------------------------------------------------------------------
Cartesian Forces: Max 0.020965964 RMS 0.006195901
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.010118853 RMS 0.003800438
Search for a saddle point.
Step number 6 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6
ITU= 0 0 0 0 0 0
Eigenvalues --- -0.23314 0.00599 0.01389 0.01690 0.01963
Eigenvalues --- 0.02307 0.03713 0.04735 0.05512 0.05782
Eigenvalues --- 0.05892 0.06097 0.06580 0.07156 0.07444
Eigenvalues --- 0.07737 0.07893 0.07898 0.07943 0.08682
Eigenvalues --- 0.08854 0.09234 0.13634 0.15303 0.15341
Eigenvalues --- 0.15692 0.17997 0.31796 0.34424 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444
Eigenvalues --- 0.34464 0.34598 0.38559 0.39119 0.40598
Eigenvalues --- 0.41675 0.514941000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.59493 -0.53998 -0.17104 -0.17104 0.16874
R1 D8 D35 D11 D36
1 0.16874 0.14378 -0.14378 0.14053 -0.14053
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05444 0.16874 -0.00021 -0.23314
2 R2 0.00009 0.02157 0.00000 0.00599
3 R3 -0.05393 -0.17104 -0.02273 0.01389
4 R4 0.00312 -0.00470 0.00000 0.01690
5 R5 0.00422 -0.00500 0.00000 0.01963
6 R6 -0.57737 -0.53998 0.00960 0.02307
7 R7 0.57828 0.59493 0.00000 0.03713
8 R8 -0.00398 -0.00588 0.00000 0.04735
9 R9 -0.00290 -0.00209 -0.00366 0.05512
10 R10 -0.00290 -0.00209 0.00000 0.05782
11 R11 -0.00398 -0.00588 0.00928 0.05892
12 R12 -0.05393 -0.17104 0.00000 0.06097
13 R13 0.05444 0.16874 0.00086 0.06580
14 R14 0.00009 0.02157 -0.00220 0.07156
15 R15 0.00422 -0.00500 0.00000 0.07444
16 R16 0.00312 -0.00470 0.00000 0.07737
17 A1 -0.00925 0.02985 -0.00080 0.07893
18 A2 0.00020 -0.04816 0.00000 0.07898
19 A3 0.00926 0.01614 0.00058 0.07943
20 A4 -0.00981 -0.02013 -0.00062 0.08682
21 A5 -0.02426 -0.01861 0.00042 0.08854
22 A6 0.10924 0.10492 0.00000 0.09234
23 A7 -0.01694 -0.00514 0.00000 0.13634
24 A8 0.00290 0.02289 0.00000 0.15303
25 A9 0.03913 0.00230 0.00278 0.15341
26 A10 -0.11063 -0.10455 -0.00692 0.15692
27 A11 0.02916 0.02397 0.00000 0.17997
28 A12 0.01269 0.02083 0.00759 0.31796
29 A13 -0.03817 -0.02623 -0.00094 0.34424
30 A14 -0.00118 0.00742 0.00000 0.34436
31 A15 0.01949 0.00609 0.00000 0.34436
32 A16 -0.00118 0.00742 -0.00030 0.34438
33 A17 -0.03817 -0.02623 0.00000 0.34441
34 A18 -0.11063 -0.10455 0.00000 0.34441
35 A19 0.01949 0.00609 -0.00013 0.34444
36 A20 0.01269 0.02083 -0.00124 0.34464
37 A21 0.02916 0.02397 0.00000 0.34598
38 A22 0.00020 -0.04816 0.00000 0.38559
39 A23 0.00926 0.01614 0.00658 0.39119
40 A24 -0.00925 0.02985 0.00000 0.40598
41 A25 0.10924 0.10492 -0.00215 0.41675
42 A26 0.03913 0.00230 -0.01980 0.51494
43 A27 0.00290 0.02289 0.000001000.00000
44 A28 -0.02426 -0.01861 0.000001000.00000
45 A29 -0.00981 -0.02013 0.000001000.00000
46 A30 -0.01694 -0.00514 0.000001000.00000
47 D1 -0.00621 -0.01413 0.000001000.00000
48 D2 0.16996 0.13562 0.000001000.00000
49 D3 0.05959 0.07051 0.000001000.00000
50 D4 -0.00391 -0.01955 0.000001000.00000
51 D5 0.17226 0.13021 0.000001000.00000
52 D6 0.06189 0.06510 0.000001000.00000
53 D7 0.05936 0.05090 0.000001000.00000
54 D8 0.16923 0.14378 0.000001000.00000
55 D9 -0.00555 0.00109 0.000001000.00000
56 D10 0.05872 0.04766 0.000001000.00000
57 D11 0.16858 0.14053 0.000001000.00000
58 D12 -0.00619 -0.00215 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.00011 -0.00069 0.000001000.00000
61 D15 -0.00967 -0.00155 0.000001000.00000
62 D16 0.00967 0.00155 0.000001000.00000
63 D17 0.00978 0.00086 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.00011 0.00069 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.00978 -0.00086 0.000001000.00000
68 D22 -0.00930 0.00158 0.000001000.00000
69 D23 0.00170 0.00358 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01100 -0.00199 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.00170 -0.00358 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01100 0.00199 0.000001000.00000
76 D30 0.00930 -0.00158 0.000001000.00000
77 D31 -0.05936 -0.05090 0.000001000.00000
78 D32 -0.05872 -0.04766 0.000001000.00000
79 D33 0.00555 -0.00109 0.000001000.00000
80 D34 0.00619 0.00215 0.000001000.00000
81 D35 -0.16923 -0.14378 0.000001000.00000
82 D36 -0.16858 -0.14053 0.000001000.00000
83 D37 -0.06189 -0.06510 0.000001000.00000
84 D38 -0.17226 -0.13021 0.000001000.00000
85 D39 0.00391 0.01955 0.000001000.00000
86 D40 -0.05959 -0.07051 0.000001000.00000
87 D41 -0.16996 -0.13562 0.000001000.00000
88 D42 0.00621 0.01413 0.000001000.00000
RFO step: Lambda0=1.923462137D-07 Lambda=-2.00454202D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.596
Iteration 1 RMS(Cart)= 0.06183361 RMS(Int)= 0.00195359
Iteration 2 RMS(Cart)= 0.00281558 RMS(Int)= 0.00046557
Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00046555
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046555
ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783
R2 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593
R3 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345
R4 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978
R5 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657
R6 4.45654 -0.00198 0.00000 -0.16959 -0.16956 4.28698
R7 4.53789 -0.00120 0.00000 -0.17755 -0.17758 4.36031
R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723
R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030
R10 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030
R11 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723
R12 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345
R13 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783
R14 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593
R15 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657
R16 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978
A1 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513
A2 2.12656 0.00476 0.00000 -0.00280 -0.00318 2.12338
A3 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768
A4 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531
A5 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002
A6 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458
A7 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918
A8 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577
A9 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050
A10 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107
A11 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337
A12 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190
A13 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469
A14 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517
A15 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562
A16 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517
A17 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469
A18 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107
A19 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562
A20 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190
A21 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337
A22 2.12656 0.00476 0.00000 -0.00280 -0.00318 2.12338
A23 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768
A24 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513
A25 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458
A26 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050
A27 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577
A28 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002
A29 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531
A30 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918
D1 3.13252 -0.00138 0.00000 -0.03858 -0.03855 3.09397
D2 0.33264 0.00056 0.00000 -0.00544 -0.00555 0.32709
D3 -1.40642 -0.00618 0.00000 -0.06005 -0.06008 -1.46650
D4 -0.29905 -0.00525 0.00000 -0.08000 -0.08005 -0.37910
D5 -3.09893 -0.00332 0.00000 -0.04686 -0.04705 3.13721
D6 1.44520 -0.01006 0.00000 -0.10147 -0.10157 1.34362
D7 -1.43676 0.01012 0.00000 0.10040 0.10048 -1.33628
D8 3.05412 0.00613 0.00000 0.07790 0.07805 3.13217
D9 0.33062 0.00329 0.00000 0.04848 0.04849 0.37911
D10 1.41467 0.00617 0.00000 0.05872 0.05870 1.47337
D11 -0.37763 0.00219 0.00000 0.03622 0.03626 -0.34137
D12 -3.10113 -0.00066 0.00000 0.00680 0.00671 -3.09442
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.12957 0.00047 0.00000 0.00831 0.00931 2.13888
D15 -2.10067 -0.00010 0.00000 -0.00189 -0.00108 -2.10174
D16 2.10067 0.00010 0.00000 0.00189 0.00108 2.10174
D17 -2.05295 0.00057 0.00000 0.01020 0.01039 -2.04256
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.12957 -0.00047 0.00000 -0.00831 -0.00931 -2.13888
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.05295 -0.00057 0.00000 -0.01020 -0.01039 2.04256
D22 2.10648 -0.00032 0.00000 0.00104 -0.00015 2.10632
D23 -2.13696 -0.00042 0.00000 -0.00779 -0.00790 -2.14485
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.03975 0.00010 0.00000 0.00883 0.00774 -2.03201
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.13696 0.00042 0.00000 0.00779 0.00790 2.14485
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.03975 -0.00010 0.00000 -0.00883 -0.00774 2.03201
D30 -2.10648 0.00032 0.00000 -0.00104 0.00015 -2.10632
D31 1.43676 -0.01012 0.00000 -0.10040 -0.10048 1.33628
D32 -1.41467 -0.00617 0.00000 -0.05872 -0.05870 -1.47337
D33 -0.33062 -0.00329 0.00000 -0.04848 -0.04849 -0.37911
D34 3.10113 0.00066 0.00000 -0.00680 -0.00671 3.09442
D35 -3.05412 -0.00613 0.00000 -0.07790 -0.07805 -3.13217
D36 0.37763 -0.00219 0.00000 -0.03622 -0.03626 0.34137
D37 -1.44520 0.01006 0.00000 0.10147 0.10157 -1.34362
D38 3.09893 0.00332 0.00000 0.04686 0.04705 -3.13721
D39 0.29905 0.00525 0.00000 0.08000 0.08005 0.37910
D40 1.40642 0.00618 0.00000 0.06005 0.06008 1.46650
D41 -0.33264 -0.00056 0.00000 0.00544 0.00555 -0.32709
D42 -3.13252 0.00138 0.00000 0.03858 0.03855 -3.09397
Item Value Threshold Converged?
Maximum Force 0.010119 0.000450 NO
RMS Force 0.003800 0.000300 NO
Maximum Displacement 0.174185 0.001800 NO
RMS Displacement 0.061755 0.001200 NO
Predicted change in Energy=-1.023538D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.371531 -1.530189 0.054157
2 6 0 -0.687360 -2.727507 0.001756
3 1 0 -2.086985 -1.395594 0.848341
4 1 0 -0.000012 -2.908728 -0.803492
5 1 0 -1.053059 -3.593720 0.517525
6 6 0 -0.915242 -0.410762 -0.595574
7 6 0 0.752232 0.121552 0.907807
8 1 0 -1.459000 0.513120 -0.555685
9 1 0 -0.234705 -0.511402 -1.420834
10 1 0 1.532664 0.052802 0.172611
11 1 0 0.430808 1.116411 1.148150
12 6 0 0.533940 -0.921898 1.772114
13 6 0 0.952073 -2.204145 1.479855
14 1 0 -0.226995 -0.801822 2.525293
15 1 0 0.771472 -3.011268 2.162507
16 1 0 1.740225 -2.353185 0.765491
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.380002 0.000000
3 H 1.077367 2.109419 0.000000
4 H 2.125322 1.074111 3.061631 0.000000
5 H 2.138760 1.072417 2.451571 1.822967 0.000000
6 C 1.372395 2.403339 2.104226 2.668466 3.374789
7 C 2.822647 3.318206 3.219693 3.560479 4.149054
8 H 2.134168 3.377548 2.451295 3.728149 4.264118
9 H 2.122710 2.672037 3.059721 2.486637 3.731973
10 H 3.309719 3.561996 3.956807 3.474554 4.483531
11 H 3.383746 4.164159 3.569221 4.494024 4.978442
12 C 2.636706 2.808196 2.819041 3.296414 3.351298
13 C 2.808196 2.268574 3.207559 2.572271 2.622510
14 H 2.819041 3.207559 2.573771 3.946059 3.536695
15 H 3.351298 2.622510 3.536695 3.066407 2.524705
16 H 3.296414 2.572271 3.946059 2.408061 3.066407
6 7 8 9 10
6 C 0.000000
7 C 2.307376 0.000000
8 H 1.072764 2.680426 0.000000
9 H 1.074390 2.607152 1.815771 0.000000
10 H 2.607152 1.074390 3.113255 2.445605 0.000000
11 H 2.680426 1.072764 2.615031 3.113255 1.815771
12 C 2.822647 1.372395 3.383746 3.309719 2.122710
13 C 3.318206 2.403339 4.164159 3.561996 2.672037
14 H 3.219693 2.104226 3.569221 3.956807 3.059721
15 H 4.149054 3.374789 4.978442 4.483531 3.731973
16 H 3.560479 2.668466 4.494024 3.474554 2.486637
11 12 13 14 15
11 H 0.000000
12 C 2.134168 0.000000
13 C 3.377548 1.380002 0.000000
14 H 2.451295 1.077367 2.109419 0.000000
15 H 4.264118 2.138760 1.072417 2.451571 0.000000
16 H 3.728149 2.125322 1.074111 3.061631 1.822967
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.452141 -0.001850 1.318353
2 6 0 0.195558 1.202729 1.134287
3 1 0 -1.529048 -0.002301 1.286885
4 1 0 1.266645 1.243020 1.204030
5 1 0 -0.323629 2.132310 1.262352
6 6 0 0.195558 -1.200532 1.153688
7 6 0 0.195558 -1.200532 -1.153688
8 1 0 -0.314684 -2.131559 1.307516
9 1 0 1.266859 -1.243546 1.222802
10 1 0 1.266859 -1.243546 -1.222802
11 1 0 -0.314684 -2.131559 -1.307516
12 6 0 -0.452141 -0.001850 -1.318353
13 6 0 0.195558 1.202729 -1.134287
14 1 0 -1.529048 -0.002301 -1.286885
15 1 0 -0.323629 2.132310 -1.262352
16 1 0 1.266645 1.243020 -1.204030
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5046670 3.6411777 2.3579469
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 227.6354789817 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.594010030 A.U. after 13 cycles
Convg = 0.7490D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002997122 -0.003643329 -0.014364474
2 6 0.007598552 0.005241122 0.012996253
3 1 -0.003374185 -0.001600018 -0.005005970
4 1 -0.001404219 -0.001085681 -0.000536796
5 1 -0.000818751 -0.000094632 -0.001049860
6 6 0.001707702 0.001703525 0.006983586
7 6 -0.007220611 -0.001146696 -0.001066107
8 1 0.000442933 0.000037012 0.001619426
9 1 -0.000080581 -0.000215037 0.000326440
10 1 -0.000232126 -0.000263415 0.000189808
11 1 -0.001557100 -0.000601467 -0.000183787
12 6 0.014875537 0.002062230 0.001749367
13 6 -0.014324627 -0.001757500 -0.006769504
14 1 0.005397909 0.001200332 0.002902877
15 1 0.001056668 0.000504066 0.000641003
16 1 0.000930022 -0.000340512 0.001567736
-------------------------------------------------------------------
Cartesian Forces: Max 0.014875537 RMS 0.004934985
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.007092355 RMS 0.002547050
Search for a saddle point.
Step number 7 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 6 7
ITU= 0 0 0 0 0 0 0
Eigenvalues --- -0.23271 0.00594 0.01530 0.01603 0.01978
Eigenvalues --- 0.02301 0.03836 0.04983 0.05380 0.05815
Eigenvalues --- 0.06171 0.06220 0.06548 0.06884 0.07111
Eigenvalues --- 0.07924 0.07998 0.08016 0.08060 0.08858
Eigenvalues --- 0.08966 0.09109 0.14367 0.15131 0.15164
Eigenvalues --- 0.15791 0.18401 0.31634 0.34424 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444
Eigenvalues --- 0.34465 0.34598 0.38502 0.39023 0.40580
Eigenvalues --- 0.41644 0.513421000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.58907 -0.55184 -0.17040 -0.17040 0.16844
R1 D8 D35 D11 D36
1 0.16844 0.14517 -0.14517 0.14113 -0.14113
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05444 0.16844 0.00235 -0.23271
2 R2 0.00016 0.02170 0.00000 0.00594
3 R3 -0.05354 -0.17040 -0.01602 0.01530
4 R4 0.00322 -0.00472 0.00000 0.01603
5 R5 0.00432 -0.00502 0.00000 0.01978
6 R6 -0.57735 -0.55184 0.00609 0.02301
7 R7 0.58096 0.58907 0.00000 0.03836
8 R8 -0.00388 -0.00594 0.00000 0.04983
9 R9 -0.00281 -0.00214 -0.00117 0.05380
10 R10 -0.00281 -0.00214 0.00000 0.05815
11 R11 -0.00388 -0.00594 0.00000 0.06171
12 R12 -0.05354 -0.17040 -0.00514 0.06220
13 R13 0.05444 0.16844 -0.00043 0.06548
14 R14 0.00016 0.02170 -0.00138 0.06884
15 R15 0.00432 -0.00502 0.00000 0.07111
16 R16 0.00322 -0.00472 0.00000 0.07924
17 A1 -0.00860 0.02888 0.00024 0.07998
18 A2 0.00035 -0.04664 0.00000 0.08016
19 A3 0.00876 0.01486 0.00016 0.08060
20 A4 -0.00968 -0.01994 0.00000 0.08858
21 A5 -0.02946 -0.02261 0.00033 0.08966
22 A6 0.10797 0.10714 -0.00013 0.09109
23 A7 -0.01700 -0.00602 0.00000 0.14367
24 A8 0.00337 0.02023 0.00000 0.15131
25 A9 0.04061 0.00400 0.00116 0.15164
26 A10 -0.11124 -0.09735 -0.00550 0.15791
27 A11 0.03077 0.02385 0.00000 0.18401
28 A12 0.00910 0.01816 0.00497 0.31634
29 A13 -0.03876 -0.03027 -0.00030 0.34424
30 A14 0.00067 0.00400 0.00000 0.34436
31 A15 0.01719 0.00540 0.00000 0.34436
32 A16 0.00067 0.00400 -0.00013 0.34438
33 A17 -0.03876 -0.03027 0.00000 0.34441
34 A18 -0.11124 -0.09735 0.00000 0.34441
35 A19 0.01719 0.00540 -0.00021 0.34444
36 A20 0.00910 0.01816 -0.00036 0.34465
37 A21 0.03077 0.02385 0.00000 0.34598
38 A22 0.00035 -0.04664 0.00000 0.38502
39 A23 0.00876 0.01486 0.00484 0.39023
40 A24 -0.00860 0.02888 0.00000 0.40580
41 A25 0.10797 0.10714 0.00024 0.41644
42 A26 0.04061 0.00400 -0.01270 0.51342
43 A27 0.00337 0.02023 0.000001000.00000
44 A28 -0.02946 -0.02261 0.000001000.00000
45 A29 -0.00968 -0.01994 0.000001000.00000
46 A30 -0.01700 -0.00602 0.000001000.00000
47 D1 -0.00652 -0.01662 0.000001000.00000
48 D2 0.16932 0.13369 0.000001000.00000
49 D3 0.05924 0.06609 0.000001000.00000
50 D4 -0.00319 -0.02317 0.000001000.00000
51 D5 0.17266 0.12714 0.000001000.00000
52 D6 0.06257 0.05954 0.000001000.00000
53 D7 0.05655 0.05199 0.000001000.00000
54 D8 0.16706 0.14517 0.000001000.00000
55 D9 -0.00728 0.00223 0.000001000.00000
56 D10 0.05673 0.04796 0.000001000.00000
57 D11 0.16723 0.14113 0.000001000.00000
58 D12 -0.00710 -0.00180 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.00380 0.00205 0.000001000.00000
61 D15 -0.00745 -0.00013 0.000001000.00000
62 D16 0.00745 0.00013 0.000001000.00000
63 D17 0.01125 0.00217 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.00380 -0.00205 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01125 -0.00217 0.000001000.00000
68 D22 -0.00694 0.00492 0.000001000.00000
69 D23 0.00516 0.00684 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01209 -0.00193 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.00516 -0.00684 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01209 0.00193 0.000001000.00000
76 D30 0.00694 -0.00492 0.000001000.00000
77 D31 -0.05655 -0.05199 0.000001000.00000
78 D32 -0.05673 -0.04796 0.000001000.00000
79 D33 0.00728 -0.00223 0.000001000.00000
80 D34 0.00710 0.00180 0.000001000.00000
81 D35 -0.16706 -0.14517 0.000001000.00000
82 D36 -0.16723 -0.14113 0.000001000.00000
83 D37 -0.06257 -0.05954 0.000001000.00000
84 D38 -0.17266 -0.12714 0.000001000.00000
85 D39 0.00319 0.02317 0.000001000.00000
86 D40 -0.05924 -0.06609 0.000001000.00000
87 D41 -0.16932 -0.13369 0.000001000.00000
88 D42 0.00652 0.01662 0.000001000.00000
RFO step: Lambda0=2.369824956D-05 Lambda=-1.16355322D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.722
Iteration 1 RMS(Cart)= 0.05809634 RMS(Int)= 0.00208744
Iteration 2 RMS(Cart)= 0.00298709 RMS(Int)= 0.00052030
Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00052028
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052028
ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 14.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977
R2 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604
R3 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712
R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949
R5 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718
R6 4.28698 -0.00210 0.00000 -0.16756 -0.16755 4.11943
R7 4.36031 0.00061 0.00000 -0.18982 -0.18983 4.17048
R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705
R9 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913
R10 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913
R11 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705
R12 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712
R13 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977
R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604
R15 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718
R16 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949
A1 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302
A2 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416
A3 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716
A4 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105
A5 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10129
A6 1.70458 0.00360 0.00000 0.05583 0.05525 1.75982
A7 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946
A8 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371
A9 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213
A10 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076
A11 2.11337 -0.00065 0.00000 -0.00495 -0.00593 2.10744
A12 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847
A13 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585
A14 1.63517 -0.00478 0.00000 -0.05601 -0.05567 1.57950
A15 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770
A16 1.63517 -0.00478 0.00000 -0.05601 -0.05567 1.57950
A17 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585
A18 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076
A19 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770
A20 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847
A21 2.11337 -0.00065 0.00000 -0.00495 -0.00593 2.10744
A22 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416
A23 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716
A24 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302
A25 1.70458 0.00360 0.00000 0.05583 0.05525 1.75982
A26 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213
A27 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371
A28 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10129
A29 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105
A30 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946
D1 3.09397 -0.00196 0.00000 -0.06372 -0.06356 3.03041
D2 0.32709 0.00108 0.00000 0.00239 0.00212 0.32921
D3 -1.46650 -0.00439 0.00000 -0.06950 -0.06949 -1.53599
D4 -0.37910 -0.00443 0.00000 -0.10166 -0.10157 -0.48066
D5 3.13721 -0.00139 0.00000 -0.03555 -0.03589 3.10132
D6 1.34362 -0.00686 0.00000 -0.10743 -0.10749 1.23613
D7 -1.33628 0.00709 0.00000 0.10490 0.10498 -1.23130
D8 3.13217 0.00324 0.00000 0.05360 0.05379 -3.09723
D9 0.37911 0.00333 0.00000 0.07444 0.07442 0.45352
D10 1.47337 0.00460 0.00000 0.06662 0.06660 1.53997
D11 -0.34137 0.00074 0.00000 0.01531 0.01540 -0.32596
D12 -3.09442 0.00083 0.00000 0.03615 0.03603 -3.05839
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.13888 0.00059 0.00000 0.01321 0.01459 2.15347
D15 -2.10174 0.00021 0.00000 0.00217 0.00292 -2.09882
D16 2.10174 -0.00021 0.00000 -0.00217 -0.00292 2.09882
D17 -2.04256 0.00037 0.00000 0.01104 0.01166 -2.03089
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.13888 -0.00059 0.00000 -0.01321 -0.01459 -2.15347
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.04256 -0.00037 0.00000 -0.01104 -0.01166 2.03089
D22 2.10632 -0.00053 0.00000 -0.00564 -0.00663 2.09970
D23 -2.14485 -0.00050 0.00000 -0.01263 -0.01357 -2.15843
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.03201 -0.00003 0.00000 0.00699 0.00695 -2.02506
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.14485 0.00050 0.00000 0.01263 0.01357 2.15843
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.03201 0.00003 0.00000 -0.00699 -0.00695 2.02506
D30 -2.10632 0.00053 0.00000 0.00564 0.00663 -2.09970
D31 1.33628 -0.00709 0.00000 -0.10490 -0.10498 1.23130
D32 -1.47337 -0.00460 0.00000 -0.06662 -0.06660 -1.53997
D33 -0.37911 -0.00333 0.00000 -0.07444 -0.07442 -0.45352
D34 3.09442 -0.00083 0.00000 -0.03615 -0.03603 3.05839
D35 -3.13217 -0.00324 0.00000 -0.05360 -0.05379 3.09723
D36 0.34137 -0.00074 0.00000 -0.01531 -0.01540 0.32596
D37 -1.34362 0.00686 0.00000 0.10743 0.10749 -1.23613
D38 -3.13721 0.00139 0.00000 0.03555 0.03589 -3.10132
D39 0.37910 0.00443 0.00000 0.10166 0.10157 0.48066
D40 1.46650 0.00439 0.00000 0.06950 0.06949 1.53599
D41 -0.32709 -0.00108 0.00000 -0.00239 -0.00212 -0.32921
D42 -3.09397 0.00196 0.00000 0.06372 0.06356 -3.03041
Item Value Threshold Converged?
Maximum Force 0.007092 0.000450 NO
RMS Force 0.002547 0.000300 NO
Maximum Displacement 0.188317 0.001800 NO
RMS Displacement 0.057918 0.001200 NO
Predicted change in Energy=-6.552423D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.384810 -1.538780 0.024191
2 6 0 -0.659926 -2.714229 0.034667
3 1 0 -2.166305 -1.427136 0.757438
4 1 0 0.053930 -2.897228 -0.746560
5 1 0 -1.047170 -3.586353 0.524776
6 6 0 -0.882930 -0.399632 -0.558268
7 6 0 0.711951 0.109508 0.879663
8 1 0 -1.433626 0.520368 -0.527466
9 1 0 -0.158835 -0.480859 -1.346979
10 1 0 1.449552 0.032592 0.103129
11 1 0 0.400687 1.105943 1.126335
12 6 0 0.565615 -0.916138 1.782678
13 6 0 0.915431 -2.211322 1.454996
14 1 0 -0.127342 -0.776230 2.595750
15 1 0 0.761925 -3.008829 2.155841
16 1 0 1.680376 -2.378012 0.719830
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381031 0.000000
3 H 1.077427 2.109072 0.000000
4 H 2.123538 1.073962 3.058206 0.000000
5 H 2.134746 1.072737 2.443115 1.817583 0.000000
6 C 1.374336 2.399722 2.105682 2.674163 3.369740
7 C 2.800909 3.251086 3.265053 3.481100 4.108508
8 H 2.132323 3.373015 2.445520 3.733737 4.256961
9 H 2.121867 2.673571 3.058422 2.498922 3.733188
10 H 3.241766 3.464045 3.953902 3.354636 4.416805
11 H 3.375986 4.112220 3.625192 4.433211 4.947303
12 C 2.698911 2.791169 2.962368 3.253242 3.363546
13 C 2.791169 2.179908 3.255554 2.461605 2.570569
14 H 2.962368 3.255554 2.821425 3.962642 3.609959
15 H 3.363546 2.570569 3.609959 2.989589 2.503344
16 H 3.253242 2.461605 3.962642 2.250602 2.989589
6 7 8 9 10
6 C 0.000000
7 C 2.206925 0.000000
8 H 1.072667 2.598522 0.000000
9 H 1.073767 2.462668 1.816356 0.000000
10 H 2.462668 1.073767 2.991369 2.225612 0.000000
11 H 2.598522 1.072667 2.538239 2.991369 1.816356
12 C 2.800909 1.374336 3.375986 3.241766 2.121867
13 C 3.251086 2.399722 4.112220 3.464045 2.673571
14 H 3.265053 2.105682 3.625192 3.953902 3.058422
15 H 4.108508 3.369740 4.947303 4.416805 3.733188
16 H 3.481100 2.674163 4.433211 3.354636 2.498922
11 12 13 14 15
11 H 0.000000
12 C 2.132323 0.000000
13 C 3.373015 1.381031 0.000000
14 H 2.445520 1.077427 2.109072 0.000000
15 H 4.256961 2.134746 1.072737 2.443115 0.000000
16 H 3.733737 2.123538 1.073962 3.058206 1.817583
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.438931 -0.001651 1.349455
2 6 0 0.189139 1.200611 1.089954
3 1 0 -1.514614 -0.000440 1.410712
4 1 0 1.261353 1.250627 1.125301
5 1 0 -0.325513 2.127836 1.251672
6 6 0 0.189139 -1.199072 1.103462
7 6 0 0.189139 -1.199072 -1.103462
8 1 0 -0.319043 -2.129085 1.269120
9 1 0 1.261738 -1.248264 1.112806
10 1 0 1.261738 -1.248264 -1.112806
11 1 0 -0.319043 -2.129085 -1.269120
12 6 0 -0.438931 -0.001651 -1.349455
13 6 0 0.189139 1.200611 -1.089954
14 1 0 -1.514614 -0.000440 -1.410712
15 1 0 -0.325513 2.127836 -1.251672
16 1 0 1.261353 1.250627 -1.125301
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5345176 3.7519624 2.4001385
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.0465845208 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.600142088 A.U. after 12 cycles
Convg = 0.7616D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001006510 -0.000601969 -0.008558364
2 6 0.005581246 0.001701460 0.009260587
3 1 -0.001894640 -0.000924490 -0.003847912
4 1 -0.002055613 -0.001159039 -0.001371973
5 1 -0.000859144 -0.000514665 -0.001205314
6 6 -0.000248272 0.001066954 0.004696449
7 6 -0.004767454 -0.000375723 0.000621992
8 1 -0.000457565 -0.000056281 -0.000167245
9 1 -0.002189551 -0.000511189 -0.001628255
10 1 0.001801263 0.000762814 0.001969830
11 1 0.000196629 0.000152560 0.000422572
12 6 0.008305096 0.002370612 -0.000163097
13 6 -0.009536621 -0.003124675 -0.004369556
14 1 0.004016243 0.000962465 0.001481291
15 1 0.001344916 0.000188946 0.000781849
16 1 0.001769976 0.000062219 0.002077147
-------------------------------------------------------------------
Cartesian Forces: Max 0.009536621 RMS 0.003258236
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.004539955 RMS 0.001545970
Search for a saddle point.
Step number 8 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8
ITU= 0 0 0 0 0 0 0 0
Eigenvalues --- -0.23190 0.00590 0.01500 0.01633 0.01995
Eigenvalues --- 0.02366 0.03971 0.05145 0.05174 0.06024
Eigenvalues --- 0.06264 0.06389 0.06506 0.06742 0.06831
Eigenvalues --- 0.07975 0.08120 0.08175 0.08206 0.08645
Eigenvalues --- 0.09333 0.09494 0.14951 0.14967 0.15198
Eigenvalues --- 0.15924 0.18815 0.31450 0.34425 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444
Eigenvalues --- 0.34466 0.34598 0.38468 0.38953 0.40584
Eigenvalues --- 0.41598 0.511221000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.57853 -0.56765 -0.16953 -0.16953 0.16779
R1 D8 D35 D36 D11
1 0.16779 0.14647 -0.14647 -0.14102 0.14102
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05408 0.16779 0.00418 -0.23190
2 R2 0.00014 0.02191 0.00000 0.00590
3 R3 -0.05333 -0.16953 0.00000 0.01500
4 R4 0.00319 -0.00472 -0.00784 0.01633
5 R5 0.00429 -0.00503 0.00000 0.01995
6 R6 -0.57810 -0.56765 0.00340 0.02366
7 R7 0.58307 0.57853 0.00000 0.03971
8 R8 -0.00390 -0.00600 0.00000 0.05145
9 R9 -0.00283 -0.00218 -0.00009 0.05174
10 R10 -0.00283 -0.00218 0.00000 0.06024
11 R11 -0.00390 -0.00600 0.00000 0.06264
12 R12 -0.05333 -0.16953 0.00024 0.06389
13 R13 0.05408 0.16779 0.00056 0.06506
14 R14 0.00014 0.02191 0.00000 0.06742
15 R15 0.00429 -0.00503 0.00089 0.06831
16 R16 0.00319 -0.00472 0.00000 0.07975
17 A1 -0.00779 0.02800 -0.00037 0.08120
18 A2 0.00032 -0.04542 0.00000 0.08175
19 A3 0.00803 0.01352 -0.00045 0.08206
20 A4 -0.01129 -0.02147 0.00000 0.08645
21 A5 -0.03655 -0.02864 0.00116 0.09333
22 A6 0.10788 0.11040 0.00101 0.09494
23 A7 -0.01832 -0.00841 0.00000 0.14951
24 A8 0.00319 0.01748 0.00024 0.14967
25 A9 0.04151 0.00692 0.00000 0.15198
26 A10 -0.11129 -0.08932 -0.00277 0.15924
27 A11 0.03561 0.02597 0.00000 0.18815
28 A12 0.00817 0.01768 0.00439 0.31450
29 A13 -0.03973 -0.03315 -0.00006 0.34425
30 A14 0.00095 -0.00059 0.00000 0.34436
31 A15 0.01675 0.00600 0.00000 0.34436
32 A16 0.00095 -0.00059 -0.00010 0.34438
33 A17 -0.03973 -0.03315 0.00000 0.34441
34 A18 -0.11129 -0.08932 0.00000 0.34441
35 A19 0.01675 0.00600 -0.00036 0.34444
36 A20 0.00817 0.01768 0.00019 0.34466
37 A21 0.03561 0.02597 0.00000 0.34598
38 A22 0.00032 -0.04542 0.00000 0.38468
39 A23 0.00803 0.01352 0.00537 0.38953
40 A24 -0.00779 0.02800 0.00000 0.40584
41 A25 0.10788 0.11040 0.00248 0.41598
42 A26 0.04151 0.00692 -0.00733 0.51122
43 A27 0.00319 0.01748 0.000001000.00000
44 A28 -0.03655 -0.02864 0.000001000.00000
45 A29 -0.01129 -0.02147 0.000001000.00000
46 A30 -0.01832 -0.00841 0.000001000.00000
47 D1 -0.00646 -0.02044 0.000001000.00000
48 D2 0.16744 0.13149 0.000001000.00000
49 D3 0.05825 0.05980 0.000001000.00000
50 D4 -0.00312 -0.02879 0.000001000.00000
51 D5 0.17078 0.12315 0.000001000.00000
52 D6 0.06159 0.05146 0.000001000.00000
53 D7 0.05512 0.05515 0.000001000.00000
54 D8 0.16578 0.14647 0.000001000.00000
55 D9 -0.00783 0.00579 0.000001000.00000
56 D10 0.05524 0.04970 0.000001000.00000
57 D11 0.16589 0.14102 0.000001000.00000
58 D12 -0.00772 0.00033 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.00810 0.00589 0.000001000.00000
61 D15 -0.00530 0.00136 0.000001000.00000
62 D16 0.00530 -0.00136 0.000001000.00000
63 D17 0.01339 0.00453 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.00810 -0.00589 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01339 -0.00453 0.000001000.00000
68 D22 -0.00439 0.00757 0.000001000.00000
69 D23 0.00938 0.01070 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01377 -0.00314 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.00938 -0.01070 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01377 0.00314 0.000001000.00000
76 D30 0.00439 -0.00757 0.000001000.00000
77 D31 -0.05512 -0.05515 0.000001000.00000
78 D32 -0.05524 -0.04970 0.000001000.00000
79 D33 0.00783 -0.00579 0.000001000.00000
80 D34 0.00772 -0.00033 0.000001000.00000
81 D35 -0.16578 -0.14647 0.000001000.00000
82 D36 -0.16589 -0.14102 0.000001000.00000
83 D37 -0.06159 -0.05146 0.000001000.00000
84 D38 -0.17078 -0.12315 0.000001000.00000
85 D39 0.00312 0.02879 0.000001000.00000
86 D40 -0.05825 -0.05980 0.000001000.00000
87 D41 -0.16744 -0.13149 0.000001000.00000
88 D42 0.00646 0.02044 0.000001000.00000
RFO step: Lambda0=7.534373789D-05 Lambda=-3.82029572D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.03757376 RMS(Int)= 0.00137919
Iteration 2 RMS(Cart)= 0.00184054 RMS(Int)= 0.00052091
Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00052091
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052091
ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485
R2 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591
R3 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846
R4 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937
R5 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899
R6 4.11943 -0.00021 0.00000 -0.11141 -0.11137 4.00806
R7 4.17048 0.00454 0.00000 -0.14836 -0.14840 4.02208
R8 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831
R9 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781
R10 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781
R11 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831
R12 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846
R13 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485
R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591
R15 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899
R16 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937
A1 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231
A2 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10860
A3 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683
A4 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112
A5 2.10129 -0.00059 0.00000 -0.00817 -0.00976 2.09152
A6 1.75982 0.00167 0.00000 0.03988 0.03932 1.79914
A7 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349
A8 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783
A9 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325
A10 1.75076 0.00092 0.00000 0.04682 0.04619 1.79695
A11 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839
A12 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457
A13 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450
A14 1.57950 -0.00067 0.00000 -0.00151 -0.00102 1.57848
A15 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738
A16 1.57950 -0.00067 0.00000 -0.00151 -0.00102 1.57848
A17 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450
A18 1.75076 0.00092 0.00000 0.04682 0.04619 1.79695
A19 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738
A20 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457
A21 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839
A22 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10860
A23 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683
A24 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231
A25 1.75982 0.00167 0.00000 0.03988 0.03932 1.79914
A26 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325
A27 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783
A28 2.10129 -0.00059 0.00000 -0.00817 -0.00976 2.09152
A29 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112
A30 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349
D1 3.03041 -0.00215 0.00000 -0.09038 -0.08999 2.94042
D2 0.32921 0.00100 0.00000 -0.00336 -0.00370 0.32551
D3 -1.53599 -0.00217 0.00000 -0.06476 -0.06477 -1.60075
D4 -0.48066 -0.00325 0.00000 -0.10962 -0.10935 -0.59001
D5 3.10132 -0.00010 0.00000 -0.02260 -0.02306 3.07826
D6 1.23613 -0.00327 0.00000 -0.08400 -0.08413 1.15200
D7 -1.23130 0.00365 0.00000 0.08020 0.08043 -1.15087
D8 -3.09723 0.00099 0.00000 0.01643 0.01691 -3.08032
D9 0.45352 0.00328 0.00000 0.10297 0.10266 0.55618
D10 1.53997 0.00258 0.00000 0.06084 0.06095 1.60091
D11 -0.32596 -0.00007 0.00000 -0.00293 -0.00258 -0.32854
D12 -3.05839 0.00222 0.00000 0.08360 0.08317 -2.97522
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.15347 0.00050 0.00000 0.01382 0.01445 2.16792
D15 -2.09882 0.00030 0.00000 0.00254 0.00276 -2.09606
D16 2.09882 -0.00030 0.00000 -0.00254 -0.00276 2.09606
D17 -2.03089 0.00020 0.00000 0.01128 0.01169 -2.01920
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.15347 -0.00050 0.00000 -0.01382 -0.01445 -2.16792
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.03089 -0.00020 0.00000 -0.01128 -0.01169 2.01920
D22 2.09970 -0.00053 0.00000 -0.00834 -0.00861 2.09109
D23 -2.15843 -0.00047 0.00000 -0.01592 -0.01669 -2.17512
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.02506 -0.00007 0.00000 0.00758 0.00808 -2.01698
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.15843 0.00047 0.00000 0.01592 0.01669 2.17512
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.02506 0.00007 0.00000 -0.00758 -0.00808 2.01698
D30 -2.09970 0.00053 0.00000 0.00834 0.00861 -2.09109
D31 1.23130 -0.00365 0.00000 -0.08020 -0.08043 1.15087
D32 -1.53997 -0.00258 0.00000 -0.06084 -0.06095 -1.60091
D33 -0.45352 -0.00328 0.00000 -0.10297 -0.10266 -0.55618
D34 3.05839 -0.00222 0.00000 -0.08360 -0.08317 2.97522
D35 3.09723 -0.00099 0.00000 -0.01643 -0.01691 3.08032
D36 0.32596 0.00007 0.00000 0.00293 0.00258 0.32854
D37 -1.23613 0.00327 0.00000 0.08400 0.08413 -1.15200
D38 -3.10132 0.00010 0.00000 0.02260 0.02306 -3.07826
D39 0.48066 0.00325 0.00000 0.10962 0.10935 0.59001
D40 1.53599 0.00217 0.00000 0.06476 0.06477 1.60075
D41 -0.32921 -0.00100 0.00000 0.00336 0.00370 -0.32551
D42 -3.03041 0.00215 0.00000 0.09038 0.08999 -2.94042
Item Value Threshold Converged?
Maximum Force 0.004540 0.000450 NO
RMS Force 0.001546 0.000300 NO
Maximum Displacement 0.169908 0.001800 NO
RMS Displacement 0.037454 0.001200 NO
Predicted change in Energy=-2.180492D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.392727 -1.546201 -0.001627
2 6 0 -0.642904 -2.707583 0.058661
3 1 0 -2.226420 -1.454882 0.674628
4 1 0 0.068230 -2.902764 -0.722012
5 1 0 -1.052343 -3.584204 0.524190
6 6 0 -0.859698 -0.386949 -0.528263
7 6 0 0.678431 0.104074 0.858502
8 1 0 -1.429513 0.522598 -0.519225
9 1 0 -0.136110 -0.461252 -1.317172
10 1 0 1.413932 0.033575 0.080334
11 1 0 0.392000 1.104087 1.123035
12 6 0 0.592756 -0.912367 1.788468
13 6 0 0.889863 -2.218272 1.440590
14 1 0 -0.037431 -0.756083 2.648202
15 1 0 0.761990 -3.005007 2.159978
16 1 0 1.658468 -2.395106 0.711733
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.383719 0.000000
3 H 1.077359 2.110971 0.000000
4 H 2.119815 1.073898 3.051620 0.000000
5 H 2.132088 1.073695 2.436206 1.809161 0.000000
6 C 1.380337 2.403502 2.110771 2.688478 3.371528
7 C 2.784408 3.207973 3.301865 3.451296 4.087877
8 H 2.132883 3.374430 2.443517 3.743990 4.254033
9 H 2.118220 2.682491 3.053516 2.521300 3.739375
10 H 3.221762 3.427097 3.977544 3.328176 4.400891
11 H 3.387350 4.090568 3.688565 4.423107 4.942147
12 C 2.747423 2.782425 3.079402 3.246431 3.382819
13 C 2.782425 2.120973 3.298587 2.412562 2.545137
14 H 3.079402 3.298587 3.029025 3.997218 3.679639
15 H 3.382819 2.545137 3.679639 2.966079 2.510593
16 H 3.246431 2.412562 3.997218 2.200499 2.966079
6 7 8 9 10
6 C 0.000000
7 C 2.128395 0.000000
8 H 1.073335 2.552787 0.000000
9 H 1.073069 2.390947 1.810406 0.000000
10 H 2.390947 1.073069 2.946828 2.144880 0.000000
11 H 2.552787 1.073335 2.520527 2.946828 1.810406
12 C 2.784408 1.380337 3.387350 3.221762 2.118220
13 C 3.207973 2.403502 4.090568 3.427097 2.682491
14 H 3.301865 2.110771 3.688565 3.977544 3.053516
15 H 4.087877 3.371528 4.942147 4.400891 3.739375
16 H 3.451296 2.688478 4.423107 3.328176 2.521300
11 12 13 14 15
11 H 0.000000
12 C 2.132883 0.000000
13 C 3.374430 1.383719 0.000000
14 H 2.443517 1.077359 2.110971 0.000000
15 H 4.254033 2.132088 1.073695 2.436206 0.000000
16 H 3.743990 2.119815 1.073898 3.051620 1.809161
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.379811 0.190806 1.373711
2 6 0 0.705324 0.990213 1.060487
3 1 0 -1.331974 0.674813 1.514512
4 1 0 1.689286 0.561850 1.100250
5 1 0 0.665419 2.045333 1.255297
6 6 0 -0.379811 -1.154382 1.064197
7 6 0 -0.379811 -1.154382 -1.064197
8 1 0 -1.248182 -1.753995 1.260263
9 1 0 0.551238 -1.687822 1.072440
10 1 0 0.551238 -1.687822 -1.072440
11 1 0 -1.248182 -1.753995 -1.260263
12 6 0 -0.379811 0.190806 -1.373711
13 6 0 0.705324 0.990213 -1.060487
14 1 0 -1.331974 0.674813 -1.514512
15 1 0 0.665419 2.045333 -1.255297
16 1 0 1.689286 0.561850 -1.100250
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5468521 3.8169464 2.4159218
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.6649852437 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602338385 A.U. after 14 cycles
Convg = 0.1277D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000556695 0.000422259 -0.003410859
2 6 0.000310586 0.000200514 0.002781941
3 1 -0.000197898 -0.000124095 -0.001866103
4 1 -0.000410409 -0.000482134 -0.000672886
5 1 -0.000523265 -0.000150627 -0.000446109
6 6 -0.002956810 -0.001144548 0.001025456
7 6 -0.000452450 -0.000345071 0.003283366
8 1 -0.000521518 -0.000065128 -0.000088319
9 1 -0.001492963 -0.000327617 -0.002043479
10 1 0.002100073 0.000819402 0.001195973
11 1 0.000128099 0.000142252 0.000497371
12 6 0.003046496 0.001217088 -0.001166075
13 6 -0.002700491 -0.000760724 0.000067179
14 1 0.001807532 0.000516106 -0.000058024
15 1 0.000493624 0.000173999 0.000470710
16 1 0.000812700 -0.000091676 0.000429858
-------------------------------------------------------------------
Cartesian Forces: Max 0.003410859 RMS 0.001335173
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005670770 RMS 0.000967432
Search for a saddle point.
Step number 9 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9
ITU= 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.23124 0.00588 0.01416 0.01663 0.02001
Eigenvalues --- 0.02377 0.04094 0.04939 0.05235 0.06209
Eigenvalues --- 0.06247 0.06401 0.06477 0.06573 0.06909
Eigenvalues --- 0.07881 0.08177 0.08229 0.08265 0.08660
Eigenvalues --- 0.09650 0.09854 0.14859 0.14859 0.15838
Eigenvalues --- 0.16057 0.19134 0.31225 0.34426 0.34436
Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446
Eigenvalues --- 0.34467 0.34598 0.38455 0.38799 0.40624
Eigenvalues --- 0.41525 0.508381000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R12 R3 R13
1 0.58106 -0.56917 0.16816 0.16816 -0.16765
R1 D8 D35 D36 D11
1 -0.16765 -0.14550 0.14550 0.13925 -0.13925
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05344 -0.16765 -0.00326 -0.23124
2 R2 0.00003 -0.02209 0.00000 0.00588
3 R3 -0.05329 0.16816 0.00000 0.01416
4 R4 0.00305 0.00475 -0.00180 0.01663
5 R5 0.00414 0.00494 0.00000 0.02001
6 R6 -0.58133 0.58106 -0.00062 0.02377
7 R7 0.58273 -0.56917 0.00000 0.04094
8 R8 -0.00406 0.00596 0.00073 0.04939
9 R9 -0.00297 0.00230 0.00000 0.05235
10 R10 -0.00297 0.00230 -0.00144 0.06209
11 R11 -0.00406 0.00596 0.00000 0.06247
12 R12 -0.05329 0.16816 0.00000 0.06401
13 R13 0.05344 -0.16765 -0.00110 0.06477
14 R14 0.00003 -0.02209 0.00000 0.06573
15 R15 0.00414 0.00494 0.00226 0.06909
16 R16 0.00305 0.00475 0.00000 0.07881
17 A1 -0.00707 -0.02755 -0.00047 0.08177
18 A2 0.00001 0.04433 -0.00103 0.08229
19 A3 0.00719 -0.01230 0.00000 0.08265
20 A4 -0.01503 0.02548 0.00000 0.08660
21 A5 -0.04330 0.03494 0.00166 0.09650
22 A6 0.10925 -0.11318 0.00047 0.09854
23 A7 -0.02106 0.01247 -0.00007 0.14859
24 A8 0.00182 -0.01723 0.00000 0.14859
25 A9 0.04232 -0.01033 0.00000 0.15838
26 A10 -0.11004 0.08308 -0.00108 0.16057
27 A11 0.04265 -0.02975 0.00000 0.19134
28 A12 0.01212 -0.01985 0.00285 0.31225
29 A13 -0.04132 0.03367 0.00070 0.34426
30 A14 -0.00098 0.00180 0.00000 0.34436
31 A15 0.01945 -0.00817 0.00000 0.34436
32 A16 -0.00098 0.00180 0.00030 0.34438
33 A17 -0.04132 0.03367 0.00000 0.34441
34 A18 -0.11004 0.08308 0.00000 0.34441
35 A19 0.01945 -0.00817 0.00052 0.34446
36 A20 0.01212 -0.01985 0.00028 0.34467
37 A21 0.04265 -0.02975 0.00000 0.34598
38 A22 0.00001 0.04433 0.00000 0.38455
39 A23 0.00719 -0.01230 0.00305 0.38799
40 A24 -0.00707 -0.02755 0.00000 0.40624
41 A25 0.10925 -0.11318 0.00158 0.41525
42 A26 0.04232 -0.01033 -0.00574 0.50838
43 A27 0.00182 -0.01723 0.000001000.00000
44 A28 -0.04330 0.03494 0.000001000.00000
45 A29 -0.01503 0.02548 0.000001000.00000
46 A30 -0.02106 0.01247 0.000001000.00000
47 D1 -0.00644 0.02651 0.000001000.00000
48 D2 0.16462 -0.12859 0.000001000.00000
49 D3 0.05576 -0.05286 0.000001000.00000
50 D4 -0.00452 0.03598 0.000001000.00000
51 D5 0.16654 -0.11912 0.000001000.00000
52 D6 0.05768 -0.04339 0.000001000.00000
53 D7 0.05607 -0.05847 0.000001000.00000
54 D8 0.16576 -0.14550 0.000001000.00000
55 D9 -0.00605 -0.01361 0.000001000.00000
56 D10 0.05491 -0.05222 0.000001000.00000
57 D11 0.16461 -0.13925 0.000001000.00000
58 D12 -0.00721 -0.00736 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01142 -0.00907 0.000001000.00000
61 D15 -0.00426 -0.00146 0.000001000.00000
62 D16 0.00426 0.00146 0.000001000.00000
63 D17 0.01569 -0.00760 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01142 0.00907 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01569 0.00760 0.000001000.00000
68 D22 -0.00319 -0.00839 0.000001000.00000
69 D23 0.01245 -0.01309 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01564 0.00470 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01245 0.01309 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01564 -0.00470 0.000001000.00000
76 D30 0.00319 0.00839 0.000001000.00000
77 D31 -0.05607 0.05847 0.000001000.00000
78 D32 -0.05491 0.05222 0.000001000.00000
79 D33 0.00605 0.01361 0.000001000.00000
80 D34 0.00721 0.00736 0.000001000.00000
81 D35 -0.16576 0.14550 0.000001000.00000
82 D36 -0.16461 0.13925 0.000001000.00000
83 D37 -0.05768 0.04339 0.000001000.00000
84 D38 -0.16654 0.11912 0.000001000.00000
85 D39 0.00452 -0.03598 0.000001000.00000
86 D40 -0.05576 0.05286 0.000001000.00000
87 D41 -0.16462 0.12859 0.000001000.00000
88 D42 0.00644 -0.02651 0.000001000.00000
RFO step: Lambda0=4.585843697D-05 Lambda=-5.17292363D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.01031601 RMS(Int)= 0.00014519
Iteration 2 RMS(Cart)= 0.00012072 RMS(Int)= 0.00009749
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009749
ClnCor: largest displacement from symmetrization is 6.96D-09 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400
R2 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522
R3 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251
R4 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076
R5 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980
R6 4.00806 0.00157 0.00000 0.00046 0.00047 4.00853
R7 4.02208 0.00567 0.00000 -0.01983 -0.01984 4.00224
R8 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935
R9 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968
R10 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968
R11 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935
R12 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251
R13 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400
R14 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522
R15 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980
R16 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076
A1 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218
A2 2.10860 0.00181 0.00000 0.00110 0.00107 2.10967
A3 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486
A4 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020
A5 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758
A6 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450
A7 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940
A8 1.60783 -0.00009 0.00000 0.00726 0.00727 1.61510
A9 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809
A10 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587
A11 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044
A12 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841
A13 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500
A14 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228
A15 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024
A16 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228
A17 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500
A18 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587
A19 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024
A20 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841
A21 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044
A22 2.10860 0.00181 0.00000 0.00110 0.00107 2.10967
A23 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486
A24 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218
A25 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450
A26 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809
A27 1.60783 -0.00009 0.00000 0.00726 0.00727 1.61510
A28 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758
A29 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020
A30 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940
D1 2.94042 -0.00059 0.00000 -0.02426 -0.02424 2.91618
D2 0.32551 0.00047 0.00000 -0.00478 -0.00480 0.32071
D3 -1.60075 -0.00049 0.00000 -0.01272 -0.01272 -1.61347
D4 -0.59001 -0.00101 0.00000 -0.02760 -0.02759 -0.61760
D5 3.07826 0.00005 0.00000 -0.00812 -0.00815 3.07011
D6 1.15200 -0.00091 0.00000 -0.01606 -0.01607 1.13593
D7 -1.15087 0.00123 0.00000 0.01420 0.01423 -1.13664
D8 -3.08032 0.00031 0.00000 -0.00155 -0.00144 -3.08176
D9 0.55618 0.00201 0.00000 0.04579 0.04570 0.60188
D10 1.60091 0.00089 0.00000 0.01125 0.01127 1.61218
D11 -0.32854 -0.00004 0.00000 -0.00450 -0.00440 -0.33294
D12 -2.97522 0.00167 0.00000 0.04284 0.04274 -2.93249
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.16792 0.00002 0.00000 -0.00027 -0.00027 2.16765
D15 -2.09606 0.00002 0.00000 -0.00216 -0.00217 -2.09824
D16 2.09606 -0.00002 0.00000 0.00216 0.00217 2.09824
D17 -2.01920 0.00000 0.00000 0.00190 0.00190 -2.01730
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.16792 -0.00002 0.00000 0.00027 0.00027 -2.16765
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01920 0.00000 0.00000 -0.00190 -0.00190 2.01730
D22 2.09109 -0.00014 0.00000 0.00167 0.00172 2.09280
D23 -2.17512 0.00003 0.00000 0.00078 0.00085 -2.17427
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01698 -0.00017 0.00000 0.00089 0.00086 -2.01612
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17512 -0.00003 0.00000 -0.00078 -0.00085 2.17427
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01698 0.00017 0.00000 -0.00089 -0.00086 2.01612
D30 -2.09109 0.00014 0.00000 -0.00167 -0.00172 -2.09280
D31 1.15087 -0.00123 0.00000 -0.01420 -0.01423 1.13664
D32 -1.60091 -0.00089 0.00000 -0.01125 -0.01127 -1.61218
D33 -0.55618 -0.00201 0.00000 -0.04579 -0.04570 -0.60188
D34 2.97522 -0.00167 0.00000 -0.04284 -0.04274 2.93249
D35 3.08032 -0.00031 0.00000 0.00155 0.00144 3.08176
D36 0.32854 0.00004 0.00000 0.00450 0.00440 0.33294
D37 -1.15200 0.00091 0.00000 0.01606 0.01607 -1.13593
D38 -3.07826 -0.00005 0.00000 0.00812 0.00815 -3.07011
D39 0.59001 0.00101 0.00000 0.02760 0.02759 0.61760
D40 1.60075 0.00049 0.00000 0.01272 0.01272 1.61347
D41 -0.32551 -0.00047 0.00000 0.00478 0.00480 -0.32071
D42 -2.94042 0.00059 0.00000 0.02426 0.02424 -2.91618
Item Value Threshold Converged?
Maximum Force 0.005671 0.000450 NO
RMS Force 0.000967 0.000300 NO
Maximum Displacement 0.038375 0.001800 NO
RMS Displacement 0.010338 0.001200 NO
Predicted change in Energy=-2.382134D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.394741 -1.548875 -0.009554
2 6 0 -0.643512 -2.708328 0.059406
3 1 0 -2.237231 -1.460272 0.655484
4 1 0 0.062553 -2.911491 -0.724835
5 1 0 -1.059307 -3.583284 0.523424
6 6 0 -0.856459 -0.384351 -0.524719
7 6 0 0.674084 0.104250 0.855205
8 1 0 -1.436633 0.519306 -0.519263
9 1 0 -0.151802 -0.458514 -1.331918
10 1 0 1.427605 0.045687 0.092062
11 1 0 0.393450 1.103530 1.130725
12 6 0 0.601202 -0.911703 1.789972
13 6 0 0.889436 -2.218959 1.441500
14 1 0 -0.017124 -0.751538 2.657114
15 1 0 0.762715 -3.001633 2.166143
16 1 0 1.664288 -2.400162 0.719277
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.383268 0.000000
3 H 1.076993 2.110188 0.000000
4 H 2.119446 1.074633 3.049642 0.000000
5 H 2.129648 1.074125 2.431486 1.807767 0.000000
6 C 1.382483 2.405705 2.111165 2.696491 3.372376
7 C 2.785798 3.206236 3.311098 3.459073 4.088108
8 H 2.130477 3.373651 2.437153 3.749691 4.249801
9 H 2.117175 2.690581 3.049967 2.536059 3.745670
10 H 3.243238 3.446040 4.002046 3.357914 4.420433
11 H 3.396045 4.093077 3.703974 4.435425 4.944243
12 C 2.761896 2.787837 3.105591 3.257844 3.390985
13 C 2.787837 2.121225 3.312019 2.419988 2.549871
14 H 3.105591 3.312019 3.072084 4.013641 3.695613
15 H 3.390985 2.549871 3.695613 2.975921 2.521231
16 H 3.257844 2.419988 4.013641 2.216410 2.975921
6 7 8 9 10
6 C 0.000000
7 C 2.117896 0.000000
8 H 1.073885 2.552756 0.000000
9 H 1.074062 2.404641 1.807576 0.000000
10 H 2.404641 1.074062 2.966799 2.185512 0.000000
11 H 2.552756 1.073885 2.532388 2.966799 1.807576
12 C 2.785798 1.382483 3.396045 3.243238 2.117175
13 C 3.206236 2.405705 4.093077 3.446040 2.690581
14 H 3.311098 2.111165 3.703974 4.002046 3.049967
15 H 4.088108 3.372376 4.944243 4.420433 3.745670
16 H 3.459073 2.696491 4.435425 3.357914 2.536059
11 12 13 14 15
11 H 0.000000
12 C 2.130477 0.000000
13 C 3.373651 1.383268 0.000000
14 H 2.437153 1.076993 2.110188 0.000000
15 H 4.249801 2.129648 1.074125 2.431486 0.000000
16 H 3.749691 2.119446 1.074633 3.049642 1.807767
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.421094 -0.000700 1.380948
2 6 0 0.180854 1.202826 1.060612
3 1 0 -1.486861 0.000501 1.536042
4 1 0 1.252258 1.271132 1.108205
5 1 0 -0.334495 2.123781 1.260616
6 6 0 0.180854 -1.202879 1.058948
7 6 0 0.180854 -1.202879 -1.058948
8 1 0 -0.327187 -2.126010 1.266194
9 1 0 1.252593 -1.264880 1.092756
10 1 0 1.252593 -1.264880 -1.092756
11 1 0 -0.327187 -2.126010 -1.266194
12 6 0 -0.421094 -0.000700 -1.380948
13 6 0 0.180854 1.202826 -1.060612
14 1 0 -1.486861 0.000501 -1.536042
15 1 0 -0.334495 2.123781 -1.260616
16 1 0 1.252258 1.271132 -1.108205
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5458731 3.8057890 2.4078901
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.4527270549 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602615237 A.U. after 14 cycles
Convg = 0.2332D-08 -V/T = 2.0016
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001438399 -0.000582369 -0.001143989
2 6 -0.002011691 -0.000304976 0.000085212
3 1 0.000060773 -0.000023708 -0.000955563
4 1 0.000495096 0.000159387 0.000490702
5 1 -0.000170579 0.000003766 -0.000161661
6 6 -0.002213443 -0.000266982 -0.000452472
7 6 0.000613640 0.000635518 0.002096402
8 1 -0.000095803 0.000087452 0.000273961
9 1 -0.000069177 0.000108140 -0.000450059
10 1 0.000390849 0.000254996 -0.000035303
11 1 -0.000282891 0.000027727 0.000105285
12 6 0.001207484 -0.000656085 -0.001352180
13 6 0.000110982 0.000372653 0.001998996
14 1 0.000905073 0.000245821 -0.000194349
15 1 0.000158576 0.000108844 0.000135102
16 1 -0.000537286 -0.000170184 -0.000440084
-------------------------------------------------------------------
Cartesian Forces: Max 0.002213443 RMS 0.000786188
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002198744 RMS 0.000534961
Search for a saddle point.
Step number 10 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10
ITU= 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.23066 0.00587 0.01400 0.01435 0.02002
Eigenvalues --- 0.02409 0.04141 0.04846 0.05296 0.06145
Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07144
Eigenvalues --- 0.07875 0.08176 0.08253 0.08302 0.08634
Eigenvalues --- 0.09735 0.09949 0.14846 0.14848 0.15941
Eigenvalues --- 0.16085 0.19189 0.31004 0.34419 0.34436
Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34445
Eigenvalues --- 0.34468 0.34598 0.38466 0.38604 0.40649
Eigenvalues --- 0.41519 0.503841000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R13 R1 R12
1 0.58548 -0.56524 -0.16800 -0.16800 0.16783
R3 D8 D35 D36 D11
1 0.16783 -0.14390 0.14390 0.13759 -0.13759
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05316 -0.16800 -0.00035 -0.23066
2 R2 -0.00004 -0.02255 0.00000 0.00587
3 R3 -0.05334 0.16783 0.00000 0.01400
4 R4 0.00296 0.00461 0.00081 0.01435
5 R5 0.00405 0.00488 0.00000 0.02002
6 R6 -0.58334 0.58548 0.00013 0.02409
7 R7 0.58157 -0.56524 0.00000 0.04141
8 R8 -0.00415 0.00605 0.00075 0.04846
9 R9 -0.00306 0.00255 0.00000 0.05296
10 R10 -0.00306 0.00255 -0.00013 0.06145
11 R11 -0.00415 0.00605 0.00000 0.06224
12 R12 -0.05334 0.16783 0.00000 0.06452
13 R13 0.05316 -0.16800 -0.00032 0.06504
14 R14 -0.00004 -0.02255 0.00000 0.06627
15 R15 0.00405 0.00488 0.00034 0.07144
16 R16 0.00296 0.00461 0.00000 0.07875
17 A1 -0.00692 -0.02834 -0.00014 0.08176
18 A2 -0.00018 0.04594 0.00000 0.08253
19 A3 0.00691 -0.01297 0.00057 0.08302
20 A4 -0.01615 0.02706 0.00000 0.08634
21 A5 -0.04446 0.03627 0.00007 0.09735
22 A6 0.11028 -0.11397 -0.00031 0.09949
23 A7 -0.02181 0.01379 -0.00004 0.14846
24 A8 0.00069 -0.01899 0.00000 0.14848
25 A9 0.04270 -0.01084 0.00000 0.15941
26 A10 -0.10914 0.08169 -0.00020 0.16085
27 A11 0.04499 -0.03090 0.00000 0.19189
28 A12 0.01529 -0.02128 0.00227 0.31004
29 A13 -0.04243 0.03383 0.00042 0.34419
30 A14 -0.00200 -0.00021 0.00000 0.34436
31 A15 0.02147 -0.00931 0.00000 0.34436
32 A16 -0.00200 -0.00021 0.00014 0.34437
33 A17 -0.04243 0.03383 0.00000 0.34441
34 A18 -0.10914 0.08169 0.00000 0.34441
35 A19 0.02147 -0.00931 -0.00002 0.34445
36 A20 0.01529 -0.02128 -0.00013 0.34468
37 A21 0.04499 -0.03090 0.00000 0.34598
38 A22 -0.00018 0.04594 0.00000 0.38466
39 A23 0.00691 -0.01297 -0.00229 0.38604
40 A24 -0.00692 -0.02834 0.00000 0.40649
41 A25 0.11028 -0.11397 0.00001 0.41519
42 A26 0.04270 -0.01084 -0.00353 0.50384
43 A27 0.00069 -0.01899 0.000001000.00000
44 A28 -0.04446 0.03627 0.000001000.00000
45 A29 -0.01615 0.02706 0.000001000.00000
46 A30 -0.02181 0.01379 0.000001000.00000
47 D1 -0.00690 0.02997 0.000001000.00000
48 D2 0.16358 -0.12759 0.000001000.00000
49 D3 0.05442 -0.05158 0.000001000.00000
50 D4 -0.00595 0.03957 0.000001000.00000
51 D5 0.16453 -0.11799 0.000001000.00000
52 D6 0.05537 -0.04198 0.000001000.00000
53 D7 0.05752 -0.05865 0.000001000.00000
54 D8 0.16618 -0.14390 0.000001000.00000
55 D9 -0.00429 -0.01770 0.000001000.00000
56 D10 0.05547 -0.05234 0.000001000.00000
57 D11 0.16413 -0.13759 0.000001000.00000
58 D12 -0.00634 -0.01139 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01200 -0.00918 0.000001000.00000
61 D15 -0.00428 -0.00092 0.000001000.00000
62 D16 0.00428 0.00092 0.000001000.00000
63 D17 0.01628 -0.00826 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01200 0.00918 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01628 0.00826 0.000001000.00000
68 D22 -0.00365 -0.00803 0.000001000.00000
69 D23 0.01248 -0.01328 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01613 0.00525 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01248 0.01328 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01613 -0.00525 0.000001000.00000
76 D30 0.00365 0.00803 0.000001000.00000
77 D31 -0.05752 0.05865 0.000001000.00000
78 D32 -0.05547 0.05234 0.000001000.00000
79 D33 0.00429 0.01770 0.000001000.00000
80 D34 0.00634 0.01139 0.000001000.00000
81 D35 -0.16618 0.14390 0.000001000.00000
82 D36 -0.16413 0.13759 0.000001000.00000
83 D37 -0.05537 0.04198 0.000001000.00000
84 D38 -0.16453 0.11799 0.000001000.00000
85 D39 0.00595 -0.03957 0.000001000.00000
86 D40 -0.05442 0.05158 0.000001000.00000
87 D41 -0.16358 0.12759 0.000001000.00000
88 D42 0.00690 -0.02997 0.000001000.00000
RFO step: Lambda0=5.325363266D-07 Lambda=-1.22694178D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00747079 RMS(Int)= 0.00003884
Iteration 2 RMS(Cart)= 0.00004322 RMS(Int)= 0.00001268
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268
ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350
R2 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463
R3 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473
R4 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074
R5 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998
R6 4.00853 0.00135 0.00000 -0.00458 -0.00458 4.00396
R7 4.00224 0.00220 0.00000 -0.01186 -0.01187 3.99037
R8 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003
R9 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102
R10 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102
R11 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003
R12 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473
R13 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350
R14 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463
R15 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998
R16 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074
A1 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103
A2 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482
A3 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135
A4 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128
A5 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739
A6 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773
A7 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916
A8 1.61510 -0.00085 0.00000 -0.00895 -0.00894 1.60616
A9 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206
A10 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029
A11 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632
A12 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947
A13 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619
A14 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752
A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772
A16 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752
A17 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619
A18 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029
A19 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772
A20 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947
A21 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632
A22 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482
A23 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135
A24 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103
A25 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773
A26 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206
A27 1.61510 -0.00085 0.00000 -0.00895 -0.00894 1.60616
A28 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739
A29 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128
A30 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916
D1 2.91618 0.00034 0.00000 -0.00326 -0.00325 2.91293
D2 0.32071 0.00005 0.00000 -0.00446 -0.00446 0.31624
D3 -1.61347 -0.00057 0.00000 -0.01158 -0.01158 -1.62505
D4 -0.61760 0.00014 0.00000 -0.00272 -0.00272 -0.62032
D5 3.07011 -0.00014 0.00000 -0.00392 -0.00393 3.06618
D6 1.13593 -0.00076 0.00000 -0.01104 -0.01105 1.12489
D7 -1.13664 0.00086 0.00000 0.01044 0.01045 -1.12619
D8 -3.08176 0.00046 0.00000 0.00782 0.00784 -3.07392
D9 0.60188 0.00050 0.00000 0.01966 0.01966 0.62154
D10 1.61218 0.00070 0.00000 0.01149 0.01150 1.62368
D11 -0.33294 0.00030 0.00000 0.00887 0.00888 -0.32405
D12 -2.93249 0.00035 0.00000 0.02071 0.02071 -2.91178
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.16765 0.00009 0.00000 0.00273 0.00274 2.17039
D15 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09728
D16 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09728
D17 -2.01730 0.00006 0.00000 0.00177 0.00178 -2.01552
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.16765 -0.00009 0.00000 -0.00273 -0.00274 -2.17039
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01730 -0.00006 0.00000 -0.00177 -0.00178 2.01552
D22 2.09280 0.00002 0.00000 0.00345 0.00346 2.09626
D23 -2.17427 0.00001 0.00000 0.00225 0.00225 -2.17201
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01612 0.00001 0.00000 0.00120 0.00120 -2.01492
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17427 -0.00001 0.00000 -0.00225 -0.00225 2.17201
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01612 -0.00001 0.00000 -0.00120 -0.00120 2.01492
D30 -2.09280 -0.00002 0.00000 -0.00345 -0.00346 -2.09626
D31 1.13664 -0.00086 0.00000 -0.01044 -0.01045 1.12619
D32 -1.61218 -0.00070 0.00000 -0.01149 -0.01150 -1.62368
D33 -0.60188 -0.00050 0.00000 -0.01966 -0.01966 -0.62154
D34 2.93249 -0.00035 0.00000 -0.02071 -0.02071 2.91178
D35 3.08176 -0.00046 0.00000 -0.00782 -0.00784 3.07392
D36 0.33294 -0.00030 0.00000 -0.00887 -0.00888 0.32405
D37 -1.13593 0.00076 0.00000 0.01104 0.01105 -1.12489
D38 -3.07011 0.00014 0.00000 0.00392 0.00393 -3.06618
D39 0.61760 -0.00014 0.00000 0.00272 0.00272 0.62032
D40 1.61347 0.00057 0.00000 0.01158 0.01158 1.62505
D41 -0.32071 -0.00005 0.00000 0.00446 0.00446 -0.31624
D42 -2.91618 -0.00034 0.00000 0.00326 0.00325 -2.91293
Item Value Threshold Converged?
Maximum Force 0.002199 0.000450 NO
RMS Force 0.000535 0.000300 NO
Maximum Displacement 0.029987 0.001800 NO
RMS Displacement 0.007476 0.001200 NO
Predicted change in Energy=-6.144476D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.393275 -1.550759 -0.015245
2 6 0 -0.643651 -2.710406 0.062154
3 1 0 -2.243151 -1.463189 0.639946
4 1 0 0.069813 -2.916031 -0.714696
5 1 0 -1.064133 -3.584126 0.524486
6 6 0 -0.854173 -0.382078 -0.523240
7 6 0 0.671831 0.105074 0.852592
8 1 0 -1.439073 0.518920 -0.513621
9 1 0 -0.154315 -0.449681 -1.336109
10 1 0 1.428718 0.055676 0.091141
11 1 0 0.388374 1.102303 1.133990
12 6 0 0.607124 -0.912163 1.788298
13 6 0 0.887547 -2.221596 1.442669
14 1 0 -0.001255 -0.747500 2.661221
15 1 0 0.762210 -3.001095 2.171102
16 1 0 1.655931 -2.409688 0.715335
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.383007 0.000000
3 H 1.076677 2.108980 0.000000
4 H 2.119865 1.074620 3.048870 0.000000
5 H 2.129372 1.074217 2.429359 1.807694 0.000000
6 C 1.383656 2.410003 2.109754 2.703946 3.375637
7 C 2.785603 3.206589 3.316895 3.456283 4.090406
8 H 2.129330 3.375316 2.430229 3.757134 4.248909
9 H 2.119451 2.702862 3.048807 2.553285 3.756903
10 H 3.248937 3.456409 4.011329 3.365567 4.432861
11 H 3.396138 4.092757 3.708201 4.434651 4.944076
12 C 2.768062 2.788850 3.121925 3.251025 3.395542
13 C 2.788850 2.118803 3.319762 2.409389 2.551197
14 H 3.121925 3.319762 3.102235 4.013028 3.706992
15 H 3.395542 2.551197 3.706992 2.968919 2.527211
16 H 3.251025 2.409389 4.013028 2.194799 2.968919
6 7 8 9 10
6 C 0.000000
7 C 2.111615 0.000000
8 H 1.074243 2.548278 0.000000
9 H 1.074768 2.404305 1.807008 0.000000
10 H 2.404305 1.074768 2.967247 2.190530 0.000000
11 H 2.548278 1.074243 2.528739 2.967247 1.807008
12 C 2.785603 1.383656 3.396138 3.248937 2.119451
13 C 3.206589 2.410003 4.092757 3.456409 2.702862
14 H 3.316895 2.109754 3.708201 4.011329 3.048807
15 H 4.090406 3.375637 4.944076 4.432861 3.756903
16 H 3.456283 2.703946 4.434651 3.365567 2.553285
11 12 13 14 15
11 H 0.000000
12 C 2.129330 0.000000
13 C 3.375316 1.383007 0.000000
14 H 2.430229 1.076677 2.108980 0.000000
15 H 4.248909 2.129372 1.074217 2.429359 0.000000
16 H 3.757134 2.119865 1.074620 3.048870 1.807694
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.373381 -0.184749 1.384031
2 6 0 -0.373381 1.159618 1.059401
3 1 0 -1.326866 -0.656112 1.551118
4 1 0 0.555135 1.699270 1.097399
5 1 0 -1.244047 1.754752 1.263606
6 6 0 0.694757 -1.000748 1.055807
7 6 0 0.694757 -1.000748 -1.055807
8 1 0 0.640877 -2.053173 1.264370
9 1 0 1.686933 -0.589463 1.095265
10 1 0 1.686933 -0.589463 -1.095265
11 1 0 0.640877 -2.053173 -1.264370
12 6 0 -0.373381 -0.184749 -1.384031
13 6 0 -0.373381 1.159618 -1.059401
14 1 0 -1.326866 -0.656112 -1.551118
15 1 0 -1.244047 1.754752 -1.263606
16 1 0 0.555135 1.699270 -1.097399
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5389031 3.8090072 2.4035894
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.3852879620 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602692737 A.U. after 14 cycles
Convg = 0.1370D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001217128 -0.001122951 -0.000392662
2 6 -0.002711752 0.000213342 -0.001316576
3 1 0.000068521 -0.000063852 -0.000385949
4 1 0.000199456 0.000156828 0.000320468
5 1 -0.000125400 0.000105475 -0.000103244
6 6 -0.001209328 -0.000063981 -0.000776177
7 6 0.000806099 0.000579412 0.001040916
8 1 -0.000051682 -0.000087619 0.000086751
9 1 -0.000039063 0.000016112 0.000176259
10 1 -0.000169620 -0.000025567 0.000058550
11 1 -0.000050179 -0.000087139 0.000088106
12 6 0.000690045 -0.001291214 -0.000867875
13 6 0.001289401 0.001490646 0.002290831
14 1 0.000381697 0.000036124 -0.000103592
15 1 0.000067638 0.000167099 0.000070797
16 1 -0.000362961 -0.000022714 -0.000186603
-------------------------------------------------------------------
Cartesian Forces: Max 0.002711752 RMS 0.000777580
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002299615 RMS 0.000408676
Search for a saddle point.
Step number 11 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11
ITU= 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.23339 0.00587 0.01392 0.01651 0.01999
Eigenvalues --- 0.02658 0.04134 0.04500 0.05295 0.06099
Eigenvalues --- 0.06223 0.06448 0.06607 0.06646 0.07197
Eigenvalues --- 0.07866 0.08198 0.08272 0.08326 0.08654
Eigenvalues --- 0.09779 0.09974 0.14864 0.14866 0.15994
Eigenvalues --- 0.16154 0.19255 0.30427 0.34421 0.34436
Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448
Eigenvalues --- 0.34469 0.34598 0.38211 0.38469 0.40674
Eigenvalues --- 0.41580 0.493211000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R13 R1 R12
1 0.58177 -0.57380 -0.17053 -0.17053 0.16929
R3 D8 D35 D2 D41
1 0.16929 -0.13401 0.13401 -0.13072 0.13072
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05306 -0.17053 0.00114 -0.23339
2 R2 -0.00005 -0.02282 0.00000 0.00587
3 R3 -0.05327 0.16929 0.00000 0.01392
4 R4 0.00295 0.00422 0.00053 0.01651
5 R5 0.00404 0.00479 0.00000 0.01999
6 R6 -0.58394 0.58177 0.00007 0.02658
7 R7 0.58176 -0.57380 0.00000 0.04134
8 R8 -0.00416 0.00641 0.00061 0.04500
9 R9 -0.00307 0.00300 0.00000 0.05295
10 R10 -0.00307 0.00300 -0.00020 0.06099
11 R11 -0.00416 0.00641 0.00000 0.06223
12 R12 -0.05327 0.16929 0.00000 0.06448
13 R13 0.05306 -0.17053 0.00023 0.06607
14 R14 -0.00005 -0.02282 0.00000 0.06646
15 R15 0.00404 0.00479 -0.00005 0.07197
16 R16 0.00295 0.00422 0.00000 0.07866
17 A1 -0.00675 -0.02917 -0.00007 0.08198
18 A2 -0.00015 0.04971 0.00000 0.08272
19 A3 0.00668 -0.01574 0.00024 0.08326
20 A4 -0.01566 0.02720 0.00000 0.08654
21 A5 -0.04495 0.03522 0.00051 0.09779
22 A6 0.11045 -0.10876 -0.00007 0.09974
23 A7 -0.02158 0.01273 0.00006 0.14864
24 A8 0.00020 -0.02671 0.00000 0.14866
25 A9 0.04290 -0.00537 0.00000 0.15994
26 A10 -0.10911 0.08712 -0.00093 0.16154
27 A11 0.04553 -0.03575 0.00000 0.19255
28 A12 0.01616 -0.02148 0.00139 0.30427
29 A13 -0.04311 0.03629 -0.00012 0.34421
30 A14 -0.00159 0.00515 0.00000 0.34436
31 A15 0.02191 -0.01249 0.00000 0.34436
32 A16 -0.00159 0.00515 -0.00007 0.34439
33 A17 -0.04311 0.03629 0.00000 0.34441
34 A18 -0.10911 0.08712 0.00000 0.34441
35 A19 0.02191 -0.01249 -0.00014 0.34448
36 A20 0.01616 -0.02148 -0.00019 0.34469
37 A21 0.04553 -0.03575 0.00000 0.34598
38 A22 -0.00015 0.04971 -0.00102 0.38211
39 A23 0.00668 -0.01574 0.00000 0.38469
40 A24 -0.00675 -0.02917 0.00000 0.40674
41 A25 0.11045 -0.10876 -0.00091 0.41580
42 A26 0.04290 -0.00537 -0.00275 0.49321
43 A27 0.00020 -0.02671 0.000001000.00000
44 A28 -0.04495 0.03522 0.000001000.00000
45 A29 -0.01566 0.02720 0.000001000.00000
46 A30 -0.02158 0.01273 0.000001000.00000
47 D1 -0.00720 0.02308 0.000001000.00000
48 D2 0.16329 -0.13072 0.000001000.00000
49 D3 0.05373 -0.06444 0.000001000.00000
50 D4 -0.00640 0.03254 0.000001000.00000
51 D5 0.16409 -0.12126 0.000001000.00000
52 D6 0.05453 -0.05499 0.000001000.00000
53 D7 0.05719 -0.04461 0.000001000.00000
54 D8 0.16588 -0.13401 0.000001000.00000
55 D9 -0.00424 0.00609 0.000001000.00000
56 D10 0.05510 -0.03804 0.000001000.00000
57 D11 0.16379 -0.12744 0.000001000.00000
58 D12 -0.00633 0.01266 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01275 -0.00687 0.000001000.00000
61 D15 -0.00372 -0.00068 0.000001000.00000
62 D16 0.00372 0.00068 0.000001000.00000
63 D17 0.01648 -0.00619 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01275 0.00687 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01648 0.00619 0.000001000.00000
68 D22 -0.00367 -0.00486 0.000001000.00000
69 D23 0.01268 -0.01159 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01634 0.00673 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01268 0.01159 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01634 -0.00673 0.000001000.00000
76 D30 0.00367 0.00486 0.000001000.00000
77 D31 -0.05719 0.04461 0.000001000.00000
78 D32 -0.05510 0.03804 0.000001000.00000
79 D33 0.00424 -0.00609 0.000001000.00000
80 D34 0.00633 -0.01266 0.000001000.00000
81 D35 -0.16588 0.13401 0.000001000.00000
82 D36 -0.16379 0.12744 0.000001000.00000
83 D37 -0.05453 0.05499 0.000001000.00000
84 D38 -0.16409 0.12126 0.000001000.00000
85 D39 0.00640 -0.03254 0.000001000.00000
86 D40 -0.05373 0.06444 0.000001000.00000
87 D41 -0.16329 0.13072 0.000001000.00000
88 D42 0.00720 -0.02308 0.000001000.00000
RFO step: Lambda0=5.570123074D-06 Lambda=-6.24776698D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00441747 RMS(Int)= 0.00000952
Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000225
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225
ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164
R2 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543
R3 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453
R4 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021
R5 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960
R6 4.00396 0.00230 0.00000 0.00833 0.00833 4.01228
R7 3.99037 0.00137 0.00000 0.00971 0.00971 4.00008
R8 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985
R9 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057
R10 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057
R11 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985
R12 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453
R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164
R14 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543
R15 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960
R16 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021
A1 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248
A2 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463
A3 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150
A4 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151
A5 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696
A6 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80918
A7 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918
A8 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211
A9 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478
A10 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131
A11 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404
A12 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175
A13 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241
A14 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059
A15 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772
A16 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059
A17 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241
A18 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131
A19 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772
A20 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175
A21 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404
A22 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463
A23 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150
A24 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248
A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80918
A26 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478
A27 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211
A28 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696
A29 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151
A30 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918
D1 2.91293 0.00016 0.00000 -0.00254 -0.00254 2.91039
D2 0.31624 0.00000 0.00000 -0.00222 -0.00222 0.31402
D3 -1.62505 -0.00035 0.00000 -0.00642 -0.00642 -1.63147
D4 -0.62032 0.00010 0.00000 0.00153 0.00153 -0.61879
D5 3.06618 -0.00006 0.00000 0.00185 0.00185 3.06803
D6 1.12489 -0.00042 0.00000 -0.00235 -0.00235 1.12254
D7 -1.12619 0.00039 0.00000 0.00257 0.00257 -1.12362
D8 -3.07392 0.00014 0.00000 0.00766 0.00766 -3.06626
D9 0.62154 0.00009 0.00000 0.00763 0.00763 0.62917
D10 1.62368 0.00032 0.00000 0.00692 0.00691 1.63059
D11 -0.32405 0.00007 0.00000 0.01201 0.01201 -0.31204
D12 -2.91178 0.00003 0.00000 0.01198 0.01198 -2.89980
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17039 0.00002 0.00000 0.00127 0.00127 2.17166
D15 -2.09728 0.00003 0.00000 0.00071 0.00071 -2.09656
D16 2.09728 -0.00003 0.00000 -0.00071 -0.00071 2.09656
D17 -2.01552 -0.00001 0.00000 0.00056 0.00056 -2.01496
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17039 -0.00002 0.00000 -0.00127 -0.00127 -2.17166
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01552 0.00001 0.00000 -0.00056 -0.00056 2.01496
D22 2.09626 -0.00003 0.00000 0.00352 0.00352 2.09978
D23 -2.17201 -0.00001 0.00000 0.00373 0.00373 -2.16828
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01513
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17201 0.00001 0.00000 -0.00373 -0.00373 2.16828
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513
D30 -2.09626 0.00003 0.00000 -0.00352 -0.00352 -2.09978
D31 1.12619 -0.00039 0.00000 -0.00257 -0.00257 1.12362
D32 -1.62368 -0.00032 0.00000 -0.00692 -0.00691 -1.63059
D33 -0.62154 -0.00009 0.00000 -0.00763 -0.00763 -0.62917
D34 2.91178 -0.00003 0.00000 -0.01198 -0.01198 2.89980
D35 3.07392 -0.00014 0.00000 -0.00766 -0.00766 3.06626
D36 0.32405 -0.00007 0.00000 -0.01201 -0.01201 0.31204
D37 -1.12489 0.00042 0.00000 0.00235 0.00235 -1.12254
D38 -3.06618 0.00006 0.00000 -0.00185 -0.00185 -3.06803
D39 0.62032 -0.00010 0.00000 -0.00153 -0.00153 0.61879
D40 1.62505 0.00035 0.00000 0.00642 0.00642 1.63147
D41 -0.31624 0.00000 0.00000 0.00222 0.00222 -0.31402
D42 -2.91293 -0.00016 0.00000 0.00254 0.00254 -2.91039
Item Value Threshold Converged?
Maximum Force 0.002300 0.000450 NO
RMS Force 0.000409 0.000300 NO
Maximum Displacement 0.017108 0.001800 NO
RMS Displacement 0.004417 0.001200 NO
Predicted change in Energy=-2.849373D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395263 -1.552263 -0.018512
2 6 0 -0.645916 -2.710742 0.061404
3 1 0 -2.249843 -1.464939 0.631268
4 1 0 0.070633 -2.915885 -0.712345
5 1 0 -1.068231 -3.584538 0.521454
6 6 0 -0.855067 -0.383812 -0.525577
7 6 0 0.674650 0.104526 0.853603
8 1 0 -1.439395 0.517373 -0.510525
9 1 0 -0.158306 -0.448746 -1.341009
10 1 0 1.433198 0.059316 0.093878
11 1 0 0.385989 1.100097 1.135226
12 6 0 0.610791 -0.911862 1.790129
13 6 0 0.888466 -2.220915 1.444790
14 1 0 0.007798 -0.744223 2.666738
15 1 0 0.765385 -2.999186 2.174627
16 1 0 1.653632 -2.410538 0.714874
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382021 0.000000
3 H 1.077101 2.109348 0.000000
4 H 2.118896 1.074343 3.048794 0.000000
5 H 2.128064 1.074019 2.429190 1.807309 0.000000
6 C 1.383548 2.408920 2.110101 2.702443 3.374369
7 C 2.791070 3.208926 3.326456 3.455418 4.093549
8 H 2.127772 3.373045 2.426948 3.756085 4.245988
9 H 2.120568 2.705762 3.049106 2.556248 3.758979
10 H 3.257301 3.463667 4.022056 3.370223 4.440455
11 H 3.396908 4.091505 3.712276 4.431826 4.943407
12 C 2.775886 2.793522 3.135614 3.251193 3.401741
13 C 2.793522 2.123209 3.329009 2.409371 2.557475
14 H 3.135614 3.329009 3.124021 4.017246 3.718530
15 H 3.401741 2.557475 3.718530 2.970560 2.537274
16 H 3.251193 2.409371 4.017246 2.190484 2.970560
6 7 8 9 10
6 C 0.000000
7 C 2.116753 0.000000
8 H 1.074150 2.549602 0.000000
9 H 1.074533 2.411689 1.806731 0.000000
10 H 2.411689 1.074533 2.971012 2.202252 0.000000
11 H 2.549602 1.074150 2.525884 2.971012 1.806731
12 C 2.791070 1.383548 3.396908 3.257301 2.120568
13 C 3.208926 2.408920 4.091505 3.463667 2.705762
14 H 3.326456 2.110101 3.712276 4.022056 3.049106
15 H 4.093549 3.374369 4.943407 4.440455 3.758979
16 H 3.455418 2.702443 4.431826 3.370223 2.556248
11 12 13 14 15
11 H 0.000000
12 C 2.127772 0.000000
13 C 3.373045 1.382021 0.000000
14 H 2.426948 1.077101 2.109348 0.000000
15 H 4.245988 2.128064 1.074019 2.429190 0.000000
16 H 3.756085 2.118896 1.074343 3.048794 1.807309
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.372927 -0.183761 1.387943
2 6 0 -0.372927 1.159178 1.061605
3 1 0 -1.325716 -0.654971 1.562011
4 1 0 0.555860 1.698100 1.095242
5 1 0 -1.242213 1.754992 1.268637
6 6 0 0.694049 -1.000555 1.058377
7 6 0 0.694049 -1.000555 -1.058377
8 1 0 0.635159 -2.053401 1.262942
9 1 0 1.687738 -0.593891 1.101126
10 1 0 1.687738 -0.593891 -1.101126
11 1 0 0.635159 -2.053401 -1.262942
12 6 0 -0.372927 -0.183761 -1.387943
13 6 0 -0.372927 1.159178 -1.061605
14 1 0 -1.325716 -0.654971 -1.562011
15 1 0 -1.242213 1.754992 -1.268637
16 1 0 0.555860 1.698100 -1.095242
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5430696 3.7925358 2.3975061
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.2477297517 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602723223 A.U. after 10 cycles
Convg = 0.8111D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001159280 -0.000601255 0.000184232
2 6 -0.002607444 -0.000483395 -0.001355068
3 1 0.000534096 -0.000085075 -0.000326016
4 1 0.000330300 0.000129792 0.000205134
5 1 -0.000015750 -0.000059815 0.000093741
6 6 -0.001141497 0.000693192 -0.000237494
7 6 0.000043319 0.001071425 0.000830726
8 1 -0.000127387 0.000008530 -0.000240748
9 1 0.000429530 -0.000061310 0.000378945
10 1 -0.000355534 -0.000311929 -0.000328862
11 1 0.000229543 0.000122474 0.000081057
12 6 -0.000024608 -0.000979192 -0.000883152
13 6 0.001553329 0.000844865 0.002396250
14 1 0.000311612 -0.000156100 -0.000526606
15 1 -0.000067631 -0.000076377 0.000046965
16 1 -0.000251158 -0.000055830 -0.000319104
-------------------------------------------------------------------
Cartesian Forces: Max 0.002607444 RMS 0.000748150
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001689659 RMS 0.000356261
Search for a saddle point.
Step number 12 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
ITU= 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.23436 0.00585 0.01304 0.01390 0.01996
Eigenvalues --- 0.02833 0.04035 0.04136 0.05295 0.06221
Eigenvalues --- 0.06257 0.06446 0.06635 0.06649 0.07371
Eigenvalues --- 0.07867 0.08210 0.08277 0.08318 0.08658
Eigenvalues --- 0.09752 0.10035 0.14885 0.14887 0.16008
Eigenvalues --- 0.16330 0.19256 0.29402 0.34422 0.34436
Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448
Eigenvalues --- 0.34477 0.34598 0.37812 0.38490 0.40683
Eigenvalues --- 0.41506 0.475361000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R13 R1 R3
1 0.60724 -0.54866 -0.17439 -0.17439 0.17107
R12 D2 D41 D38 D5
1 0.17107 -0.14375 0.14375 0.11656 -0.11656
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05310 -0.17439 0.00161 -0.23436
2 R2 -0.00002 -0.02157 0.00000 0.00585
3 R3 -0.05320 0.17107 0.00032 0.01304
4 R4 0.00298 0.00312 0.00000 0.01390
5 R5 0.00407 0.00426 0.00000 0.01996
6 R6 -0.58342 0.60724 0.00046 0.02833
7 R7 0.58234 -0.54866 0.00018 0.04035
8 R8 -0.00413 0.00667 0.00000 0.04136
9 R9 -0.00304 0.00293 0.00000 0.05295
10 R10 -0.00304 0.00293 0.00000 0.06221
11 R11 -0.00413 0.00667 0.00011 0.06257
12 R12 -0.05320 0.17107 0.00000 0.06446
13 R13 0.05310 -0.17439 0.00005 0.06635
14 R14 -0.00002 -0.02157 0.00000 0.06649
15 R15 0.00407 0.00426 0.00021 0.07371
16 R16 0.00298 0.00312 0.00000 0.07867
17 A1 -0.00675 -0.02546 0.00005 0.08210
18 A2 -0.00003 0.05507 0.00000 0.08277
19 A3 0.00668 -0.01849 -0.00034 0.08318
20 A4 -0.01549 0.02893 0.00000 0.08658
21 A5 -0.04523 0.03526 0.00004 0.09752
22 A6 0.11016 -0.10415 -0.00018 0.10035
23 A7 -0.02152 0.01302 0.00000 0.14885
24 A8 0.00050 -0.04710 -0.00003 0.14887
25 A9 0.04291 0.00553 0.00000 0.16008
26 A10 -0.10952 0.09125 -0.00023 0.16330
27 A11 0.04525 -0.04592 0.00000 0.19256
28 A12 0.01642 -0.01218 0.00165 0.29402
29 A13 -0.04332 0.02275 0.00006 0.34422
30 A14 -0.00100 0.02087 0.00000 0.34436
31 A15 0.02194 -0.01419 0.00000 0.34436
32 A16 -0.00100 0.02087 0.00000 0.34439
33 A17 -0.04332 0.02275 0.00000 0.34441
34 A18 -0.10952 0.09125 0.00000 0.34441
35 A19 0.02194 -0.01419 -0.00001 0.34448
36 A20 0.01642 -0.01218 0.00011 0.34477
37 A21 0.04525 -0.04592 0.00000 0.34598
38 A22 -0.00003 0.05507 -0.00176 0.37812
39 A23 0.00668 -0.01849 0.00000 0.38490
40 A24 -0.00675 -0.02546 0.00000 0.40683
41 A25 0.11016 -0.10415 0.00003 0.41506
42 A26 0.04291 0.00553 -0.00147 0.47536
43 A27 0.00050 -0.04710 0.000001000.00000
44 A28 -0.04523 0.03526 0.000001000.00000
45 A29 -0.01549 0.02893 0.000001000.00000
46 A30 -0.02152 0.01302 0.000001000.00000
47 D1 -0.00705 0.01411 0.000001000.00000
48 D2 0.16338 -0.14375 0.000001000.00000
49 D3 0.05404 -0.09427 0.000001000.00000
50 D4 -0.00593 0.04130 0.000001000.00000
51 D5 0.16451 -0.11656 0.000001000.00000
52 D6 0.05517 -0.06708 0.000001000.00000
53 D7 0.05651 -0.03218 0.000001000.00000
54 D8 0.16533 -0.10226 0.000001000.00000
55 D9 -0.00485 0.04336 0.000001000.00000
56 D10 0.05477 -0.00650 0.000001000.00000
57 D11 0.16360 -0.07658 0.000001000.00000
58 D12 -0.00659 0.06904 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01299 -0.00079 0.000001000.00000
61 D15 -0.00349 0.00234 0.000001000.00000
62 D16 0.00349 -0.00234 0.000001000.00000
63 D17 0.01648 -0.00313 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01299 0.00079 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01648 0.00313 0.000001000.00000
68 D22 -0.00386 0.01096 0.000001000.00000
69 D23 0.01254 0.00435 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01640 0.00660 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01254 -0.00435 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01640 -0.00660 0.000001000.00000
76 D30 0.00386 -0.01096 0.000001000.00000
77 D31 -0.05651 0.03218 0.000001000.00000
78 D32 -0.05477 0.00650 0.000001000.00000
79 D33 0.00485 -0.04336 0.000001000.00000
80 D34 0.00659 -0.06904 0.000001000.00000
81 D35 -0.16533 0.10226 0.000001000.00000
82 D36 -0.16360 0.07658 0.000001000.00000
83 D37 -0.05517 0.06708 0.000001000.00000
84 D38 -0.16451 0.11656 0.000001000.00000
85 D39 0.00593 -0.04130 0.000001000.00000
86 D40 -0.05404 0.09427 0.000001000.00000
87 D41 -0.16338 0.14375 0.000001000.00000
88 D42 0.00705 -0.01411 0.000001000.00000
RFO step: Lambda0=1.100108223D-05 Lambda=-4.09738249D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00214306 RMS(Int)= 0.00000923
Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000562
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562
ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 14.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243
R2 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459
R3 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363
R4 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027
R5 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977
R6 4.01228 0.00169 0.00000 0.00219 0.00219 4.01448
R7 4.00008 0.00030 0.00000 0.01268 0.01268 4.01277
R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996
R9 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048
R10 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048
R11 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996
R12 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363
R13 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243
R14 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459
R15 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977
R16 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027
A1 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223
A2 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886
A3 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050
A4 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185
A5 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823
A6 1.80918 -0.00031 0.00000 -0.00177 -0.00176 1.80741
A7 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972
A8 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900
A9 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542
A10 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764
A11 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535
A12 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352
A13 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967
A14 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894
A15 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896
A16 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894
A17 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967
A18 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764
A19 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896
A20 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352
A21 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535
A22 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886
A23 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050
A24 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223
A25 1.80918 -0.00031 0.00000 -0.00177 -0.00176 1.80741
A26 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542
A27 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900
A28 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823
A29 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185
A30 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972
D1 2.91039 0.00020 0.00000 0.00002 0.00002 2.91041
D2 0.31402 -0.00018 0.00000 -0.00445 -0.00445 0.30957
D3 -1.63147 -0.00031 0.00000 -0.00462 -0.00462 -1.63609
D4 -0.61879 0.00024 0.00000 0.00843 0.00843 -0.61036
D5 3.06803 -0.00014 0.00000 0.00396 0.00396 3.07199
D6 1.12254 -0.00027 0.00000 0.00379 0.00379 1.12633
D7 -1.12362 0.00018 0.00000 -0.00282 -0.00282 -1.12644
D8 -3.06626 -0.00012 0.00000 0.00253 0.00253 -3.06373
D9 0.62917 -0.00034 0.00000 -0.00638 -0.00638 0.62279
D10 1.63059 0.00021 0.00000 0.00574 0.00574 1.63633
D11 -0.31204 -0.00009 0.00000 0.01109 0.01109 -0.30096
D12 -2.89980 -0.00031 0.00000 0.00218 0.00218 -2.89762
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17166 0.00005 0.00000 0.00097 0.00097 2.17263
D15 -2.09656 0.00004 0.00000 0.00088 0.00088 -2.09568
D16 2.09656 -0.00004 0.00000 -0.00088 -0.00088 2.09568
D17 -2.01496 0.00001 0.00000 0.00008 0.00009 -2.01488
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17166 -0.00005 0.00000 -0.00097 -0.00097 -2.17263
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01496 -0.00001 0.00000 -0.00008 -0.00009 2.01488
D22 2.09978 -0.00013 0.00000 0.00066 0.00066 2.10043
D23 -2.16828 -0.00013 0.00000 0.00118 0.00118 -2.16710
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01513 0.00000 0.00000 -0.00053 -0.00052 -2.01565
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16828 0.00013 0.00000 -0.00118 -0.00118 2.16710
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01513 0.00000 0.00000 0.00053 0.00052 2.01565
D30 -2.09978 0.00013 0.00000 -0.00066 -0.00066 -2.10043
D31 1.12362 -0.00018 0.00000 0.00282 0.00282 1.12644
D32 -1.63059 -0.00021 0.00000 -0.00574 -0.00574 -1.63633
D33 -0.62917 0.00034 0.00000 0.00638 0.00638 -0.62279
D34 2.89980 0.00031 0.00000 -0.00218 -0.00218 2.89762
D35 3.06626 0.00012 0.00000 -0.00253 -0.00253 3.06373
D36 0.31204 0.00009 0.00000 -0.01109 -0.01109 0.30096
D37 -1.12254 0.00027 0.00000 -0.00379 -0.00379 -1.12633
D38 -3.06803 0.00014 0.00000 -0.00396 -0.00396 -3.07199
D39 0.61879 -0.00024 0.00000 -0.00843 -0.00843 0.61036
D40 1.63147 0.00031 0.00000 0.00462 0.00462 1.63609
D41 -0.31402 0.00018 0.00000 0.00445 0.00445 -0.30957
D42 -2.91039 -0.00020 0.00000 -0.00002 -0.00002 -2.91041
Item Value Threshold Converged?
Maximum Force 0.001690 0.000450 NO
RMS Force 0.000356 0.000300 NO
Maximum Displacement 0.005474 0.001800 NO
RMS Displacement 0.002145 0.001200 NO
Predicted change in Energy=-1.501702D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.393450 -1.551925 -0.018046
2 6 0 -0.646464 -2.712438 0.061722
3 1 0 -2.249810 -1.464800 0.628675
4 1 0 0.072612 -2.917382 -0.709771
5 1 0 -1.069571 -3.586085 0.521535
6 6 0 -0.857384 -0.383508 -0.528265
7 6 0 0.677183 0.106378 0.855287
8 1 0 -1.441004 0.518139 -0.509746
9 1 0 -0.159533 -0.446580 -1.342846
10 1 0 1.434261 0.062213 0.094105
11 1 0 0.385072 1.101084 1.136629
12 6 0 0.610158 -0.912305 1.788390
13 6 0 0.888756 -2.222343 1.445865
14 1 0 0.010192 -0.743330 2.666274
15 1 0 0.765885 -3.000146 2.176366
16 1 0 1.651620 -2.413309 0.713849
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382440 0.000000
3 H 1.076657 2.109206 0.000000
4 H 2.119503 1.074372 3.048782 0.000000
5 H 2.129285 1.074107 2.429876 1.807722 0.000000
6 C 1.383073 2.411740 2.108685 2.705246 3.376923
7 C 2.792884 3.213644 3.329751 3.458040 4.098393
8 H 2.128190 3.375573 2.425327 3.759501 4.248077
9 H 2.121187 2.709986 3.048430 2.561159 3.763054
10 H 3.257908 3.468307 4.023669 3.373172 4.445442
11 H 3.396302 4.094196 3.712732 4.433384 4.946098
12 C 2.772502 2.793020 3.135220 3.248092 3.402280
13 C 2.793020 2.124369 3.330506 2.407475 2.559145
14 H 3.135220 3.330506 3.127289 4.015978 3.721162
15 H 3.402280 2.559145 3.721162 2.969388 2.539821
16 H 3.248092 2.407475 4.015978 2.184960 2.969388
6 7 8 9 10
6 C 0.000000
7 C 2.123464 0.000000
8 H 1.074208 2.553347 0.000000
9 H 1.074484 2.416123 1.807459 0.000000
10 H 2.416123 1.074484 2.973156 2.205420 0.000000
11 H 2.553347 1.074208 2.526842 2.973156 1.807459
12 C 2.792884 1.383073 3.396302 3.257908 2.121187
13 C 3.213644 2.411740 4.094196 3.468307 2.709986
14 H 3.329751 2.108685 3.712732 4.023669 3.048430
15 H 4.098393 3.376923 4.946098 4.445442 3.763054
16 H 3.458040 2.705246 4.433384 3.373172 2.561159
11 12 13 14 15
11 H 0.000000
12 C 2.128190 0.000000
13 C 3.375573 1.382440 0.000000
14 H 2.425327 1.076657 2.109206 0.000000
15 H 4.248077 2.129285 1.074107 2.429876 0.000000
16 H 3.759501 2.119503 1.074372 3.048782 1.807722
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.372491 -0.183062 1.386251
2 6 0 -0.372491 1.160859 1.062185
3 1 0 -1.324733 -0.653122 1.563645
4 1 0 0.556880 1.699028 1.092480
5 1 0 -1.241163 1.757487 1.269910
6 6 0 0.693311 -1.002600 1.061732
7 6 0 0.693311 -1.002600 -1.061732
8 1 0 0.630879 -2.055855 1.263421
9 1 0 1.688157 -0.598720 1.102710
10 1 0 1.688157 -0.598720 -1.102710
11 1 0 0.630879 -2.055855 -1.263421
12 6 0 -0.372491 -0.183062 -1.386251
13 6 0 -0.372491 1.160859 -1.062185
14 1 0 -1.324733 -0.653122 -1.563645
15 1 0 -1.241163 1.757487 -1.269910
16 1 0 0.556880 1.699028 -1.092480
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5357135 3.7903792 2.3940066
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 229.1539219587 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602740673 A.U. after 10 cycles
Convg = 0.4526D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000446204 -0.000450797 -0.000842934
2 6 -0.001689875 0.000140399 -0.000956190
3 1 0.000420410 -0.000071903 0.000102153
4 1 0.000032986 0.000031777 0.000029036
5 1 -0.000090306 0.000108493 0.000023392
6 6 -0.001095340 -0.000058614 -0.000000405
7 6 0.000068677 0.000312980 0.001049063
8 1 -0.000187838 -0.000187273 -0.000324801
9 1 0.000491590 -0.000045895 0.000462137
10 1 -0.000441779 -0.000343858 -0.000379382
11 1 0.000376677 -0.000007061 0.000184161
12 6 0.000924263 -0.000298184 -0.000411921
13 6 0.000928860 0.000976388 0.001404839
14 1 -0.000090935 -0.000235142 -0.000358871
15 1 -0.000054185 0.000120024 0.000055957
16 1 -0.000039408 0.000008666 -0.000036234
-------------------------------------------------------------------
Cartesian Forces: Max 0.001689875 RMS 0.000538311
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001571280 RMS 0.000298013
Search for a saddle point.
Step number 13 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.22791 0.00585 0.00821 0.01394 0.01864
Eigenvalues --- 0.01989 0.04110 0.04115 0.05289 0.06233
Eigenvalues --- 0.06250 0.06436 0.06630 0.06843 0.07361
Eigenvalues --- 0.07866 0.08198 0.08273 0.08336 0.08659
Eigenvalues --- 0.09717 0.10052 0.14935 0.14944 0.15964
Eigenvalues --- 0.17078 0.19257 0.28339 0.34423 0.34436
Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34450
Eigenvalues --- 0.34486 0.34598 0.37206 0.38485 0.40688
Eigenvalues --- 0.41553 0.471451000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R13 R1 R3
1 0.64541 -0.50281 -0.17500 -0.17500 0.16991
R12 D41 D2 A25 A6
1 0.16991 0.15355 -0.15355 -0.11679 -0.11679
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05319 -0.17500 0.00093 -0.22791
2 R2 0.00001 -0.02083 0.00000 0.00585
3 R3 -0.05312 0.16991 0.00046 0.00821
4 R4 0.00303 0.00245 0.00000 0.01394
5 R5 0.00412 0.00373 -0.00045 0.01864
6 R6 -0.58263 0.64541 0.00000 0.01989
7 R7 0.58325 -0.50281 0.00008 0.04110
8 R8 -0.00408 0.00639 0.00000 0.04115
9 R9 -0.00300 0.00238 0.00000 0.05289
10 R10 -0.00300 0.00238 0.00000 0.06233
11 R11 -0.00408 0.00639 -0.00007 0.06250
12 R12 -0.05312 0.16991 0.00000 0.06436
13 R13 0.05319 -0.17500 0.00000 0.06630
14 R14 0.00001 -0.02083 -0.00021 0.06843
15 R15 0.00412 0.00373 -0.00011 0.07361
16 R16 0.00303 0.00245 0.00000 0.07866
17 A1 -0.00677 -0.02306 0.00017 0.08198
18 A2 0.00009 0.05963 0.00000 0.08273
19 A3 0.00674 -0.01820 0.00029 0.08336
20 A4 -0.01515 0.03182 0.00000 0.08659
21 A5 -0.04506 0.04140 0.00008 0.09717
22 A6 0.10963 -0.11679 0.00010 0.10052
23 A7 -0.02130 0.01852 0.00000 0.14935
24 A8 0.00089 -0.05796 -0.00004 0.14944
25 A9 0.04297 -0.00011 0.00000 0.15964
26 A10 -0.11005 0.07739 -0.00096 0.17078
27 A11 0.04466 -0.04237 0.00000 0.19257
28 A12 0.01592 -0.00250 0.00107 0.28339
29 A13 -0.04329 0.00525 -0.00003 0.34423
30 A14 -0.00027 0.01854 0.00000 0.34436
31 A15 0.02160 -0.00817 0.00000 0.34436
32 A16 -0.00027 0.01854 -0.00001 0.34439
33 A17 -0.04329 0.00525 0.00000 0.34441
34 A18 -0.11005 0.07739 0.00000 0.34441
35 A19 0.02160 -0.00817 0.00005 0.34450
36 A20 0.01592 -0.00250 -0.00008 0.34486
37 A21 0.04466 -0.04237 0.00000 0.34598
38 A22 0.00009 0.05963 -0.00067 0.37206
39 A23 0.00674 -0.01820 0.00000 0.38485
40 A24 -0.00677 -0.02306 0.00000 0.40688
41 A25 0.10963 -0.11679 -0.00026 0.41553
42 A26 0.04297 -0.00011 -0.00194 0.47145
43 A27 0.00089 -0.05796 0.000001000.00000
44 A28 -0.04506 0.04140 0.000001000.00000
45 A29 -0.01515 0.03182 0.000001000.00000
46 A30 -0.02130 0.01852 0.000001000.00000
47 D1 -0.00684 0.03686 0.000001000.00000
48 D2 0.16373 -0.15355 0.000001000.00000
49 D3 0.05443 -0.09090 0.000001000.00000
50 D4 -0.00524 0.08646 0.000001000.00000
51 D5 0.16534 -0.10395 0.000001000.00000
52 D6 0.05603 -0.04130 0.000001000.00000
53 D7 0.05526 -0.05707 0.000001000.00000
54 D8 0.16469 -0.09747 0.000001000.00000
55 D9 -0.00585 0.01077 0.000001000.00000
56 D10 0.05406 -0.00855 0.000001000.00000
57 D11 0.16348 -0.04895 0.000001000.00000
58 D12 -0.00705 0.05930 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01295 -0.00155 0.000001000.00000
61 D15 -0.00335 0.00402 0.000001000.00000
62 D16 0.00335 -0.00402 0.000001000.00000
63 D17 0.01630 -0.00557 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01295 0.00155 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01630 0.00557 0.000001000.00000
68 D22 -0.00386 0.01735 0.000001000.00000
69 D23 0.01248 0.01392 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01634 0.00343 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01248 -0.01392 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01634 -0.00343 0.000001000.00000
76 D30 0.00386 -0.01735 0.000001000.00000
77 D31 -0.05526 0.05707 0.000001000.00000
78 D32 -0.05406 0.00855 0.000001000.00000
79 D33 0.00585 -0.01077 0.000001000.00000
80 D34 0.00705 -0.05930 0.000001000.00000
81 D35 -0.16469 0.09747 0.000001000.00000
82 D36 -0.16348 0.04895 0.000001000.00000
83 D37 -0.05603 0.04130 0.000001000.00000
84 D38 -0.16534 0.10395 0.000001000.00000
85 D39 0.00524 -0.08646 0.000001000.00000
86 D40 -0.05443 0.09090 0.000001000.00000
87 D41 -0.16373 0.15355 0.000001000.00000
88 D42 0.00684 -0.03686 0.000001000.00000
RFO step: Lambda0=3.781017123D-06 Lambda=-5.79447778D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00414638 RMS(Int)= 0.00002419
Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00001867
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001867
ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092
R2 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489
R3 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984
R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016
R5 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932
R6 4.01448 0.00157 0.00000 0.01844 0.01844 4.03292
R7 4.01277 0.00074 0.00000 0.03190 0.03190 4.04466
R8 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933
R9 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013
R10 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013
R11 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933
R12 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984
R13 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092
R14 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489
R15 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932
R16 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016
A1 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392
A2 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896
A3 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296
A4 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263
A5 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837
A6 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569
A7 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154
A8 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583
A9 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509
A10 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347
A11 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622
A12 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817
A13 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75410
A14 1.60894 -0.00052 0.00000 -0.00868 -0.00867 1.60028
A15 1.99896 0.00009 0.00000 0.00408 0.00400 2.00297
A16 1.60894 -0.00052 0.00000 -0.00868 -0.00867 1.60028
A17 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75410
A18 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347
A19 1.99896 0.00009 0.00000 0.00408 0.00400 2.00297
A20 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817
A21 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622
A22 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896
A23 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05296
A24 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392
A25 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569
A26 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509
A27 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583
A28 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837
A29 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263
A30 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154
D1 2.91041 0.00003 0.00000 -0.00208 -0.00208 2.90833
D2 0.30957 0.00001 0.00000 -0.00817 -0.00817 0.30140
D3 -1.63609 -0.00019 0.00000 -0.00661 -0.00661 -1.64270
D4 -0.61036 -0.00013 0.00000 0.01124 0.01124 -0.59912
D5 3.07199 -0.00015 0.00000 0.00515 0.00515 3.07714
D6 1.12633 -0.00034 0.00000 0.00671 0.00671 1.13304
D7 -1.12644 0.00028 0.00000 -0.00548 -0.00547 -1.13191
D8 -3.06373 -0.00015 0.00000 0.00392 0.00393 -3.05980
D9 0.62279 -0.00026 0.00000 -0.01671 -0.01673 0.60605
D10 1.63633 0.00010 0.00000 0.00767 0.00768 1.64402
D11 -0.30096 -0.00033 0.00000 0.01707 0.01709 -0.28387
D12 -2.89762 -0.00044 0.00000 -0.00356 -0.00358 -2.90120
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17263 -0.00002 0.00000 -0.00069 -0.00069 2.17194
D15 -2.09568 0.00002 0.00000 0.00041 0.00041 -2.09528
D16 2.09568 -0.00002 0.00000 -0.00041 -0.00041 2.09528
D17 -2.01488 -0.00004 0.00000 -0.00109 -0.00109 -2.01597
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17263 0.00002 0.00000 0.00069 0.00069 -2.17194
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01488 0.00004 0.00000 0.00109 0.00109 2.01597
D22 2.10043 -0.00011 0.00000 0.00153 0.00153 2.10197
D23 -2.16710 -0.00010 0.00000 0.00298 0.00298 -2.16412
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01565 -0.00001 0.00000 -0.00145 -0.00145 -2.01710
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16710 0.00010 0.00000 -0.00298 -0.00298 2.16412
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01565 0.00001 0.00000 0.00145 0.00145 2.01710
D30 -2.10043 0.00011 0.00000 -0.00153 -0.00153 -2.10197
D31 1.12644 -0.00028 0.00000 0.00548 0.00547 1.13191
D32 -1.63633 -0.00010 0.00000 -0.00767 -0.00768 -1.64402
D33 -0.62279 0.00026 0.00000 0.01671 0.01673 -0.60605
D34 2.89762 0.00044 0.00000 0.00356 0.00358 2.90120
D35 3.06373 0.00015 0.00000 -0.00392 -0.00393 3.05980
D36 0.30096 0.00033 0.00000 -0.01707 -0.01709 0.28387
D37 -1.12633 0.00034 0.00000 -0.00671 -0.00671 -1.13304
D38 -3.07199 0.00015 0.00000 -0.00515 -0.00515 -3.07714
D39 0.61036 0.00013 0.00000 -0.01124 -0.01124 0.59912
D40 1.63609 0.00019 0.00000 0.00661 0.00661 1.64270
D41 -0.30957 -0.00001 0.00000 0.00817 0.00817 -0.30140
D42 -2.91041 -0.00003 0.00000 0.00208 0.00208 -2.90833
Item Value Threshold Converged?
Maximum Force 0.001571 0.000450 NO
RMS Force 0.000298 0.000300 YES
Maximum Displacement 0.012845 0.001800 NO
RMS Displacement 0.004150 0.001200 NO
Predicted change in Energy=-2.718826D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395932 -1.552162 -0.018846
2 6 0 -0.650126 -2.712652 0.058371
3 1 0 -2.255827 -1.466475 0.623628
4 1 0 0.071376 -2.915449 -0.711344
5 1 0 -1.072745 -3.586226 0.518218
6 6 0 -0.862785 -0.386953 -0.534008
7 6 0 0.683980 0.106827 0.860543
8 1 0 -1.443110 0.516307 -0.510598
9 1 0 -0.158073 -0.448189 -1.342557
10 1 0 1.434461 0.060201 0.093258
11 1 0 0.386579 1.100405 1.139034
12 6 0 0.611102 -0.911449 1.790679
13 6 0 0.892147 -2.220306 1.448872
14 1 0 0.015771 -0.741304 2.671682
15 1 0 0.769197 -2.998216 2.178897
16 1 0 1.652511 -2.410697 0.714195
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381639 0.000000
3 H 1.076816 2.109679 0.000000
4 H 2.119221 1.074315 3.049188 0.000000
5 H 2.128451 1.073870 2.429843 1.808529 0.000000
6 C 1.381069 2.409359 2.108567 2.701369 3.374405
7 C 2.802072 3.220680 3.342734 3.461251 4.103890
8 H 2.126643 3.373236 2.424541 3.756449 4.245752
9 H 2.122089 2.707860 3.050141 2.557038 3.761168
10 H 3.259357 3.469212 4.028679 3.370442 4.445571
11 H 3.399139 4.096583 3.719788 4.432870 4.947682
12 C 2.777244 2.799271 3.144732 3.250760 3.407188
13 C 2.799271 2.134128 3.340512 2.413176 2.567617
14 H 3.144732 3.340512 3.143335 4.021798 3.730397
15 H 3.407188 2.567617 3.730397 2.974441 2.548796
16 H 3.250760 2.413176 4.021798 2.187904 2.974441
6 7 8 9 10
6 C 0.000000
7 C 2.140344 0.000000
8 H 1.073873 2.563633 0.000000
9 H 1.074300 2.422962 1.809344 0.000000
10 H 2.422962 1.074300 2.975414 2.203677 0.000000
11 H 2.563633 1.073873 2.531841 2.975414 1.809344
12 C 2.802072 1.381069 3.399139 3.259357 2.122089
13 C 3.220680 2.409359 4.096583 3.469212 2.707860
14 H 3.342734 2.108567 3.719788 4.028679 3.050141
15 H 4.103890 3.374405 4.947682 4.445571 3.761168
16 H 3.461251 2.701369 4.432870 3.370442 2.557038
11 12 13 14 15
11 H 0.000000
12 C 2.126643 0.000000
13 C 3.373236 1.381639 0.000000
14 H 2.424541 1.076816 2.109679 0.000000
15 H 4.245752 2.128451 1.073870 2.429843 0.000000
16 H 3.756449 2.119221 1.074315 3.049188 1.808529
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.416067 0.000298 1.388622
2 6 0 0.179318 1.204890 1.067064
3 1 0 -1.477211 -0.000113 1.571667
4 1 0 1.250998 1.275116 1.093952
5 1 0 -0.335616 2.124158 1.274398
6 6 0 0.179318 -1.204467 1.070172
7 6 0 0.179318 -1.204467 -1.070172
8 1 0 -0.343937 -2.121577 1.265920
9 1 0 1.250354 -1.281910 1.101838
10 1 0 1.250354 -1.281910 -1.101838
11 1 0 -0.343937 -2.121577 -1.265920
12 6 0 -0.416067 0.000298 -1.388622
13 6 0 0.179318 1.204890 -1.067064
14 1 0 -1.477211 -0.000113 -1.571667
15 1 0 -0.335616 2.124158 -1.274398
16 1 0 1.250998 1.275116 -1.093952
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5415481 3.7631724 2.3855411
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.9468801993 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602762513 A.U. after 13 cycles
Convg = 0.4045D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000014893 0.000380701 -0.001435595
2 6 0.000143981 -0.000664839 0.000544225
3 1 0.000758053 0.000056739 0.000190852
4 1 -0.000115653 -0.000083066 -0.000036170
5 1 -0.000036840 -0.000108909 -0.000021087
6 6 -0.001249314 0.000423201 0.000591672
7 6 -0.000642698 0.000616853 0.001138591
8 1 -0.000226312 -0.000021081 -0.000689698
9 1 0.000270697 -0.000132875 0.000431800
10 1 -0.000374376 -0.000338804 -0.000149792
11 1 0.000666604 0.000263968 0.000115347
12 6 0.001225649 0.000776724 -0.000317132
13 6 -0.000297230 -0.000805689 0.000146433
14 1 -0.000232387 -0.000259443 -0.000702121
15 1 0.000057812 -0.000078693 0.000064250
16 1 0.000066907 -0.000024787 0.000128425
-------------------------------------------------------------------
Cartesian Forces: Max 0.001435595 RMS 0.000520786
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001059773 RMS 0.000306606
Search for a saddle point.
Step number 14 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.22618 0.00584 0.01019 0.01400 0.01463
Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256
Eigenvalues --- 0.06274 0.06419 0.06598 0.06764 0.07342
Eigenvalues --- 0.07867 0.08202 0.08277 0.08287 0.08666
Eigenvalues --- 0.09701 0.10055 0.14995 0.15009 0.15913
Eigenvalues --- 0.17287 0.19222 0.28429 0.34423 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34461
Eigenvalues --- 0.34488 0.34598 0.37267 0.38512 0.40690
Eigenvalues --- 0.41799 0.471851000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R13 R1 R3
1 0.63221 -0.52393 -0.17400 -0.17400 0.17208
R12 D41 D2 A25 A6
1 0.17208 0.14047 -0.14047 -0.11904 -0.11904
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05336 -0.17400 -0.00052 -0.22618
2 R2 0.00007 -0.01994 0.00000 0.00584
3 R3 -0.05304 0.17208 0.00000 0.01019
4 R4 0.00310 0.00236 0.00000 0.01400
5 R5 0.00419 0.00367 -0.00032 0.01463
6 R6 -0.58138 0.63221 0.00000 0.01979
7 R7 0.58417 -0.52393 0.00000 0.04095
8 R8 -0.00402 0.00642 -0.00039 0.04467
9 R9 -0.00293 0.00253 0.00000 0.05272
10 R10 -0.00293 0.00253 0.00000 0.06256
11 R11 -0.00402 0.00642 0.00009 0.06274
12 R12 -0.05304 0.17208 0.00000 0.06419
13 R13 0.05336 -0.17400 0.00000 0.06598
14 R14 0.00007 -0.01994 0.00023 0.06764
15 R15 0.00419 0.00367 -0.00013 0.07342
16 R16 0.00310 0.00236 0.00000 0.07867
17 A1 -0.00690 -0.02378 0.00023 0.08202
18 A2 0.00024 0.05434 0.00000 0.08277
19 A3 0.00693 -0.01785 -0.00011 0.08287
20 A4 -0.01480 0.03081 0.00000 0.08666
21 A5 -0.04474 0.04222 -0.00008 0.09701
22 A6 0.10898 -0.11904 0.00000 0.10055
23 A7 -0.02107 0.01851 0.00000 0.14995
24 A8 0.00161 -0.05216 0.00005 0.15009
25 A9 0.04294 -0.00491 0.00000 0.15913
26 A10 -0.11080 0.07703 -0.00038 0.17287
27 A11 0.04352 -0.03850 0.00000 0.19222
28 A12 0.01466 -0.00489 0.00172 0.28429
29 A13 -0.04301 0.00614 -0.00005 0.34423
30 A14 0.00064 0.01820 0.00000 0.34436
31 A15 0.02075 -0.00796 0.00000 0.34436
32 A16 0.00064 0.01820 0.00003 0.34440
33 A17 -0.04301 0.00614 0.00000 0.34441
34 A18 -0.11080 0.07703 0.00000 0.34441
35 A19 0.02075 -0.00796 -0.00022 0.34461
36 A20 0.01466 -0.00489 0.00006 0.34488
37 A21 0.04352 -0.03850 0.00000 0.34598
38 A22 0.00024 0.05434 -0.00130 0.37267
39 A23 0.00693 -0.01785 0.00000 0.38512
40 A24 -0.00690 -0.02378 0.00000 0.40690
41 A25 0.10898 -0.11904 0.00150 0.41799
42 A26 0.04294 -0.00491 -0.00070 0.47185
43 A27 0.00161 -0.05216 0.000001000.00000
44 A28 -0.04474 0.04222 0.000001000.00000
45 A29 -0.01480 0.03081 0.000001000.00000
46 A30 -0.02107 0.01851 0.000001000.00000
47 D1 -0.00646 0.05188 0.000001000.00000
48 D2 0.16429 -0.14047 0.000001000.00000
49 D3 0.05537 -0.07068 0.000001000.00000
50 D4 -0.00423 0.08655 0.000001000.00000
51 D5 0.16652 -0.10580 0.000001000.00000
52 D6 0.05760 -0.03601 0.000001000.00000
53 D7 0.05406 -0.06367 0.000001000.00000
54 D8 0.16396 -0.10680 0.000001000.00000
55 D9 -0.00718 0.00290 0.000001000.00000
56 D10 0.05351 -0.03022 0.000001000.00000
57 D11 0.16342 -0.07335 0.000001000.00000
58 D12 -0.00772 0.03635 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01274 -0.00340 0.000001000.00000
61 D15 -0.00329 0.00300 0.000001000.00000
62 D16 0.00329 -0.00300 0.000001000.00000
63 D17 0.01603 -0.00641 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01274 0.00340 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01603 0.00641 0.000001000.00000
68 D22 -0.00375 0.01358 0.000001000.00000
69 D23 0.01241 0.01017 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01617 0.00341 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01241 -0.01017 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01617 -0.00341 0.000001000.00000
76 D30 0.00375 -0.01358 0.000001000.00000
77 D31 -0.05406 0.06367 0.000001000.00000
78 D32 -0.05351 0.03022 0.000001000.00000
79 D33 0.00718 -0.00290 0.000001000.00000
80 D34 0.00772 -0.03635 0.000001000.00000
81 D35 -0.16396 0.10680 0.000001000.00000
82 D36 -0.16342 0.07335 0.000001000.00000
83 D37 -0.05760 0.03601 0.000001000.00000
84 D38 -0.16652 0.10580 0.000001000.00000
85 D39 0.00423 -0.08655 0.000001000.00000
86 D40 -0.05537 0.07068 0.000001000.00000
87 D41 -0.16429 0.14047 0.000001000.00000
88 D42 0.00646 -0.05188 0.000001000.00000
RFO step: Lambda0=1.213152702D-06 Lambda=-3.48843930D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00255274 RMS(Int)= 0.00000554
Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000193
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193
ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190
R2 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419
R3 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985
R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007
R5 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947
R6 4.03292 -0.00005 0.00000 0.00367 0.00367 4.03659
R7 4.04466 0.00070 0.00000 0.00424 0.00424 4.04891
R8 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946
R9 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975
R10 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975
R11 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946
R12 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985
R13 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190
R14 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419
R15 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947
R16 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007
A1 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222
A2 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182
A3 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163
A4 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319
A5 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924
A6 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348
A7 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204
A8 1.59583 0.00002 0.00000 0.00065 0.00065 1.59647
A9 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300
A10 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124
A11 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837
A12 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721
A13 1.75410 0.00049 0.00000 0.00175 0.00175 1.75585
A14 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786
A15 2.00297 -0.00003 0.00000 0.00019 0.00019 2.00316
A16 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786
A17 1.75410 0.00049 0.00000 0.00175 0.00175 1.75585
A18 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124
A19 2.00297 -0.00003 0.00000 0.00019 0.00019 2.00316
A20 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721
A21 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837
A22 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182
A23 2.05296 -0.00056 0.00000 -0.00132 -0.00132 2.05163
A24 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222
A25 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348
A26 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300
A27 1.59583 0.00002 0.00000 0.00065 0.00065 1.59647
A28 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924
A29 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319
A30 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204
D1 2.90833 0.00002 0.00000 0.00423 0.00423 2.91256
D2 0.30140 0.00010 0.00000 0.00013 0.00012 0.30152
D3 -1.64270 -0.00002 0.00000 0.00387 0.00387 -1.63883
D4 -0.59912 -0.00022 0.00000 0.00342 0.00342 -0.59570
D5 3.07714 -0.00015 0.00000 -0.00069 -0.00069 3.07645
D6 1.13304 -0.00026 0.00000 0.00305 0.00306 1.13609
D7 -1.13191 0.00029 0.00000 -0.00304 -0.00305 -1.13496
D8 -3.05980 -0.00025 0.00000 -0.00466 -0.00466 -3.06446
D9 0.60605 -0.00018 0.00000 -0.00759 -0.00759 0.59846
D10 1.64402 0.00006 0.00000 -0.00393 -0.00393 1.64008
D11 -0.28387 -0.00049 0.00000 -0.00555 -0.00555 -0.28942
D12 -2.90120 -0.00042 0.00000 -0.00848 -0.00848 -2.90968
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17194 0.00004 0.00000 -0.00081 -0.00081 2.17113
D15 -2.09528 0.00001 0.00000 -0.00040 -0.00040 -2.09568
D16 2.09528 -0.00001 0.00000 0.00040 0.00040 2.09568
D17 -2.01597 0.00003 0.00000 -0.00041 -0.00040 -2.01637
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17194 -0.00004 0.00000 0.00081 0.00081 -2.17113
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01597 -0.00003 0.00000 0.00041 0.00040 2.01637
D22 2.10197 -0.00024 0.00000 -0.00209 -0.00208 2.09988
D23 -2.16412 -0.00027 0.00000 -0.00221 -0.00221 -2.16633
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01710 0.00003 0.00000 0.00012 0.00013 -2.01697
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16412 0.00027 0.00000 0.00221 0.00221 2.16633
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01710 -0.00003 0.00000 -0.00012 -0.00013 2.01697
D30 -2.10197 0.00024 0.00000 0.00209 0.00208 -2.09988
D31 1.13191 -0.00029 0.00000 0.00304 0.00305 1.13496
D32 -1.64402 -0.00006 0.00000 0.00393 0.00393 -1.64008
D33 -0.60605 0.00018 0.00000 0.00759 0.00759 -0.59846
D34 2.90120 0.00042 0.00000 0.00848 0.00848 2.90968
D35 3.05980 0.00025 0.00000 0.00466 0.00466 3.06446
D36 0.28387 0.00049 0.00000 0.00555 0.00555 0.28942
D37 -1.13304 0.00026 0.00000 -0.00305 -0.00306 -1.13609
D38 -3.07714 0.00015 0.00000 0.00069 0.00069 -3.07645
D39 0.59912 0.00022 0.00000 -0.00342 -0.00342 0.59570
D40 1.64270 0.00002 0.00000 -0.00387 -0.00387 1.63883
D41 -0.30140 -0.00010 0.00000 -0.00013 -0.00012 -0.30152
D42 -2.90833 -0.00002 0.00000 -0.00423 -0.00423 -2.91256
Item Value Threshold Converged?
Maximum Force 0.001060 0.000450 NO
RMS Force 0.000307 0.000300 NO
Maximum Displacement 0.009609 0.001800 NO
RMS Displacement 0.002554 0.001200 NO
Predicted change in Energy=-1.684078D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.394430 -1.551555 -0.017851
2 6 0 -0.650295 -2.713859 0.057496
3 1 0 -2.250977 -1.465318 0.628389
4 1 0 0.070683 -2.917319 -0.712467
5 1 0 -1.072075 -3.586776 0.519541
6 6 0 -0.864177 -0.385732 -0.534619
7 6 0 0.684211 0.108567 0.861395
8 1 0 -1.445034 0.517323 -0.513405
9 1 0 -0.157517 -0.447479 -1.341154
10 1 0 1.432877 0.060229 0.092732
11 1 0 0.388968 1.102799 1.140117
12 6 0 0.609895 -0.911707 1.789232
13 6 0 0.893381 -2.221065 1.449261
14 1 0 0.010686 -0.743319 2.667485
15 1 0 0.768104 -2.999328 2.178631
16 1 0 1.654223 -2.411799 0.715239
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.382159 0.000000
3 H 1.076445 2.108780 0.000000
4 H 2.119991 1.074267 3.048984 0.000000
5 H 2.129513 1.073950 2.429452 1.808843 0.000000
6 C 1.381073 2.411747 2.107441 2.704539 3.376560
7 C 2.801754 3.223855 3.338672 3.465464 4.105723
8 H 2.128002 3.376104 2.425717 3.759494 4.248494
9 H 2.121337 2.708418 3.049208 2.558795 3.762152
10 H 3.256339 3.469353 4.023059 3.371900 4.444952
11 H 3.401028 4.101099 3.718387 4.437874 4.950947
12 C 2.773494 2.799060 3.136658 3.251419 3.405456
13 C 2.799060 2.136069 3.336460 2.415506 2.567599
14 H 3.136658 3.336460 3.129587 4.019198 3.724417
15 H 3.405456 2.567599 3.724417 2.975159 2.546357
16 H 3.251419 2.415506 4.019198 2.191231 2.975159
6 7 8 9 10
6 C 0.000000
7 C 2.142590 0.000000
8 H 1.073943 2.567263 0.000000
9 H 1.074095 2.422584 1.809341 0.000000
10 H 2.422584 1.074095 2.976359 2.200715 0.000000
11 H 2.567263 1.073943 2.537810 2.976359 1.809341
12 C 2.801754 1.381073 3.401028 3.256339 2.121337
13 C 3.223855 2.411747 4.101099 3.469353 2.708418
14 H 3.338672 2.107441 3.718387 4.023059 3.049208
15 H 4.105723 3.376560 4.950947 4.444952 3.762152
16 H 3.465464 2.704539 4.437874 3.371900 2.558795
11 12 13 14 15
11 H 0.000000
12 C 2.128002 0.000000
13 C 3.376104 1.382159 0.000000
14 H 2.425717 1.076445 2.108780 0.000000
15 H 4.248494 2.129513 1.073950 2.429452 0.000000
16 H 3.759494 2.119991 1.074267 3.048984 1.808843
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.415876 0.000017 1.386747
2 6 0 0.179264 1.206083 1.068034
3 1 0 -1.477494 -0.000291 1.564794
4 1 0 1.250804 1.277429 1.095616
5 1 0 -0.337255 2.125045 1.273178
6 6 0 0.179264 -1.205662 1.071295
7 6 0 0.179264 -1.205662 -1.071295
8 1 0 -0.342253 -2.123444 1.268905
9 1 0 1.250293 -1.281362 1.100358
10 1 0 1.250293 -1.281362 -1.100358
11 1 0 -0.342253 -2.123444 -1.268905
12 6 0 -0.415876 0.000017 -1.386747
13 6 0 0.179264 1.206083 -1.068034
14 1 0 -1.477494 -0.000291 -1.564794
15 1 0 -0.337255 2.125045 -1.273178
16 1 0 1.250804 1.277429 -1.095616
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5347700 3.7647292 2.3841946
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.9002913934 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602784409 A.U. after 10 cycles
Convg = 0.3049D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000143052 0.000184978 -0.001629756
2 6 0.000387825 0.000146665 0.000736788
3 1 0.000351116 0.000028348 0.000196392
4 1 -0.000144328 -0.000110889 -0.000106436
5 1 -0.000128249 0.000029135 -0.000129040
6 6 -0.001021054 -0.000258243 0.000605413
7 6 -0.000438576 -0.000072296 0.001130571
8 1 -0.000192437 -0.000156424 -0.000431629
9 1 0.000225515 -0.000075753 0.000159012
10 1 -0.000134522 -0.000190689 -0.000165595
11 1 0.000467197 0.000054154 0.000163091
12 6 0.001479460 0.000702939 -0.000166912
13 6 -0.000760013 -0.000219764 -0.000298093
14 1 -0.000210026 -0.000150788 -0.000309528
15 1 0.000117513 0.000107591 0.000092537
16 1 0.000143632 -0.000018963 0.000153186
-------------------------------------------------------------------
Cartesian Forces: Max 0.001629756 RMS 0.000477496
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000925999 RMS 0.000220431
Search for a saddle point.
Step number 15 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.22625 0.00584 0.01404 0.01464 0.01568
Eigenvalues --- 0.01979 0.04081 0.04160 0.05267 0.06265
Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07316
Eigenvalues --- 0.07866 0.08118 0.08271 0.08286 0.08664
Eigenvalues --- 0.09688 0.10050 0.14997 0.15011 0.15879
Eigenvalues --- 0.17887 0.19222 0.27575 0.34421 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34475
Eigenvalues --- 0.34497 0.34598 0.37143 0.38505 0.40694
Eigenvalues --- 0.41687 0.469731000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R6 R7 R3 R12 R13
1 0.59766 -0.56822 0.17682 0.17682 -0.17412
R1 D41 D2 A25 A6
1 -0.17412 0.13637 -0.13637 -0.10819 -0.10819
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05334 -0.17412 -0.00085 -0.22625
2 R2 0.00006 -0.01827 0.00000 0.00584
3 R3 -0.05307 0.17682 0.00000 0.01404
4 R4 0.00308 0.00244 -0.00033 0.01464
5 R5 0.00417 0.00383 0.00016 0.01568
6 R6 -0.58162 0.59766 0.00000 0.01979
7 R7 0.58397 -0.56822 0.00000 0.04081
8 R8 -0.00403 0.00684 -0.00023 0.04160
9 R9 -0.00294 0.00342 0.00000 0.05267
10 R10 -0.00294 0.00342 0.00000 0.06265
11 R11 -0.00403 0.00684 0.00001 0.06278
12 R12 -0.05307 0.17682 0.00000 0.06413
13 R13 0.05334 -0.17412 0.00000 0.06588
14 R14 0.00006 -0.01827 0.00006 0.06766
15 R15 0.00417 0.00383 -0.00009 0.07316
16 R16 0.00308 0.00244 0.00000 0.07866
17 A1 -0.00688 -0.01884 0.00015 0.08118
18 A2 0.00018 0.04514 0.00000 0.08271
19 A3 0.00693 -0.01525 -0.00002 0.08286
20 A4 -0.01464 0.02710 0.00000 0.08664
21 A5 -0.04437 0.03871 -0.00004 0.09688
22 A6 0.10911 -0.10819 0.00001 0.10050
23 A7 -0.02094 0.01422 0.00000 0.14997
24 A8 0.00135 -0.05289 0.00001 0.15011
25 A9 0.04296 0.00551 0.00000 0.15879
26 A10 -0.11062 0.08951 -0.00057 0.17887
27 A11 0.04350 -0.04705 0.00000 0.19222
28 A12 0.01432 -0.00351 0.00097 0.27575
29 A13 -0.04291 0.00145 0.00000 0.34421
30 A14 0.00046 0.03200 0.00000 0.34436
31 A15 0.02061 -0.01104 0.00000 0.34436
32 A16 0.00046 0.03200 -0.00001 0.34440
33 A17 -0.04291 0.00145 0.00000 0.34441
34 A18 -0.11062 0.08951 0.00000 0.34441
35 A19 0.02061 -0.01104 0.00004 0.34475
36 A20 0.01432 -0.00351 -0.00006 0.34497
37 A21 0.04350 -0.04705 0.00000 0.34598
38 A22 0.00018 0.04514 -0.00043 0.37143
39 A23 0.00693 -0.01525 0.00000 0.38505
40 A24 -0.00688 -0.01884 0.00000 0.40694
41 A25 0.10911 -0.10819 0.00059 0.41687
42 A26 0.04296 0.00551 -0.00124 0.46973
43 A27 0.00135 -0.05289 0.000001000.00000
44 A28 -0.04437 0.03871 0.000001000.00000
45 A29 -0.01464 0.02710 0.000001000.00000
46 A30 -0.02094 0.01422 0.000001000.00000
47 D1 -0.00661 0.03277 0.000001000.00000
48 D2 0.16431 -0.13637 0.000001000.00000
49 D3 0.05511 -0.08550 0.000001000.00000
50 D4 -0.00452 0.06291 0.000001000.00000
51 D5 0.16640 -0.10622 0.000001000.00000
52 D6 0.05720 -0.05536 0.000001000.00000
53 D7 0.05422 -0.04496 0.000001000.00000
54 D8 0.16427 -0.08722 0.000001000.00000
55 D9 -0.00696 0.04572 0.000001000.00000
56 D10 0.05354 -0.01554 0.000001000.00000
57 D11 0.16359 -0.05781 0.000001000.00000
58 D12 -0.00764 0.07513 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01260 0.00191 0.000001000.00000
61 D15 -0.00336 0.00512 0.000001000.00000
62 D16 0.00336 -0.00512 0.000001000.00000
63 D17 0.01596 -0.00320 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01260 -0.00191 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01596 0.00320 0.000001000.00000
68 D22 -0.00360 0.02063 0.000001000.00000
69 D23 0.01249 0.01655 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01609 0.00408 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01249 -0.01655 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01609 -0.00408 0.000001000.00000
76 D30 0.00360 -0.02063 0.000001000.00000
77 D31 -0.05422 0.04496 0.000001000.00000
78 D32 -0.05354 0.01554 0.000001000.00000
79 D33 0.00696 -0.04572 0.000001000.00000
80 D34 0.00764 -0.07513 0.000001000.00000
81 D35 -0.16427 0.08722 0.000001000.00000
82 D36 -0.16359 0.05781 0.000001000.00000
83 D37 -0.05720 0.05536 0.000001000.00000
84 D38 -0.16640 0.10622 0.000001000.00000
85 D39 0.00452 -0.06291 0.000001000.00000
86 D40 -0.05511 0.08550 0.000001000.00000
87 D41 -0.16431 0.13637 0.000001000.00000
88 D42 0.00661 -0.03277 0.000001000.00000
RFO step: Lambda0=3.178382370D-06 Lambda=-2.03486749D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00206919 RMS(Int)= 0.00000388
Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000137
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137
ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057
R2 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428
R3 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906
R4 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011
R5 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926
R6 4.03659 -0.00001 0.00000 0.00981 0.00981 4.04640
R7 4.04891 0.00093 0.00000 0.00497 0.00497 4.05388
R8 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922
R9 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997
R10 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997
R11 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922
R12 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906
R13 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057
R14 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428
R15 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926
R16 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011
A1 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126
A2 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239
A3 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145
A4 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435
A5 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898
A6 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230
A7 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299
A8 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581
A9 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133
A10 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096
A11 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913
A12 2.07721 -0.00006 0.00000 -0.00067 -0.00068 2.07653
A13 1.75585 0.00040 0.00000 0.00289 0.00289 1.75875
A14 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406
A15 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356
A16 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406
A17 1.75585 0.00040 0.00000 0.00289 0.00289 1.75875
A18 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096
A19 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356
A20 2.07721 -0.00006 0.00000 -0.00067 -0.00068 2.07653
A21 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913
A22 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239
A23 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145
A24 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126
A25 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230
A26 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133
A27 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581
A28 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898
A29 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435
A30 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299
D1 2.91256 -0.00007 0.00000 0.00389 0.00389 2.91645
D2 0.30152 0.00020 0.00000 -0.00024 -0.00024 0.30129
D3 -1.63883 -0.00005 0.00000 0.00278 0.00278 -1.63604
D4 -0.59570 -0.00034 0.00000 0.00209 0.00209 -0.59361
D5 3.07645 -0.00007 0.00000 -0.00204 -0.00204 3.07441
D6 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708
D7 -1.13496 0.00038 0.00000 -0.00144 -0.00144 -1.13640
D8 -3.06446 -0.00012 0.00000 -0.00519 -0.00519 -3.06965
D9 0.59846 0.00003 0.00000 -0.00635 -0.00635 0.59211
D10 1.64008 0.00010 0.00000 -0.00340 -0.00340 1.63668
D11 -0.28942 -0.00039 0.00000 -0.00715 -0.00715 -0.29657
D12 -2.90968 -0.00024 0.00000 -0.00831 -0.00831 -2.91799
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17113 -0.00001 0.00000 -0.00145 -0.00145 2.16969
D15 -2.09568 -0.00001 0.00000 -0.00082 -0.00082 -2.09650
D16 2.09568 0.00001 0.00000 0.00082 0.00082 2.09650
D17 -2.01637 0.00000 0.00000 -0.00063 -0.00062 -2.01700
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17113 0.00001 0.00000 0.00145 0.00145 -2.16969
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01637 0.00000 0.00000 0.00063 0.00062 2.01700
D22 2.09988 -0.00014 0.00000 -0.00184 -0.00184 2.09805
D23 -2.16633 -0.00014 0.00000 -0.00192 -0.00192 -2.16825
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01697 0.00000 0.00000 0.00008 0.00009 -2.01688
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16633 0.00014 0.00000 0.00192 0.00192 2.16825
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01697 0.00000 0.00000 -0.00008 -0.00009 2.01688
D30 -2.09988 0.00014 0.00000 0.00184 0.00184 -2.09805
D31 1.13496 -0.00038 0.00000 0.00144 0.00144 1.13640
D32 -1.64008 -0.00010 0.00000 0.00340 0.00340 -1.63668
D33 -0.59846 -0.00003 0.00000 0.00635 0.00635 -0.59211
D34 2.90968 0.00024 0.00000 0.00831 0.00831 2.91799
D35 3.06446 0.00012 0.00000 0.00519 0.00519 3.06965
D36 0.28942 0.00039 0.00000 0.00715 0.00715 0.29657
D37 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708
D38 -3.07645 0.00007 0.00000 0.00204 0.00204 -3.07441
D39 0.59570 0.00034 0.00000 -0.00209 -0.00209 0.59361
D40 1.63883 0.00005 0.00000 -0.00278 -0.00278 1.63604
D41 -0.30152 -0.00020 0.00000 0.00024 0.00024 -0.30129
D42 -2.91256 0.00007 0.00000 -0.00389 -0.00389 -2.91645
Item Value Threshold Converged?
Maximum Force 0.000926 0.000450 NO
RMS Force 0.000220 0.000300 YES
Maximum Displacement 0.007083 0.001800 NO
RMS Displacement 0.002069 0.001200 NO
Predicted change in Energy=-8.591249D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395027 -1.551707 -0.018427
2 6 0 -0.651843 -2.713890 0.055239
3 1 0 -2.249512 -1.465561 0.630634
4 1 0 0.069687 -2.917462 -0.714211
5 1 0 -1.072998 -3.586039 0.519043
6 6 0 -0.865635 -0.385885 -0.534968
7 6 0 0.684655 0.109021 0.862761
8 1 0 -1.447565 0.516399 -0.516938
9 1 0 -0.155685 -0.448088 -1.338730
10 1 0 1.430717 0.058345 0.091556
11 1 0 0.392716 1.103880 1.142245
12 6 0 0.610515 -0.911470 1.789753
13 6 0 0.895586 -2.219898 1.450388
14 1 0 0.008588 -0.744699 2.666518
15 1 0 0.768368 -2.998213 2.179204
16 1 0 1.655957 -2.411071 0.715958
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381456 0.000000
3 H 1.076497 2.107594 0.000000
4 H 2.120092 1.074290 3.048820 0.000000
5 H 2.128635 1.073839 2.427564 1.809320 0.000000
6 C 1.380656 2.411154 2.106999 2.704781 3.375638
7 C 2.803495 3.226011 3.338042 3.467653 4.106210
8 H 2.127989 3.375697 2.426562 3.759305 4.247771
9 H 2.120647 2.706138 3.049222 2.557073 3.760256
10 H 3.254104 3.467515 4.019574 3.370028 4.442170
11 H 3.405191 4.104638 3.720906 4.440941 4.952983
12 C 2.775178 2.801929 3.135335 3.253664 3.406206
13 C 2.801929 2.141262 3.336564 2.419543 2.570811
14 H 3.135335 3.336564 3.124656 4.019198 3.722189
15 H 3.406206 2.570811 3.722189 2.977671 2.548000
16 H 3.253664 2.419543 4.019198 2.195010 2.977671
6 7 8 9 10
6 C 0.000000
7 C 2.145222 0.000000
8 H 1.073817 2.572137 0.000000
9 H 1.074212 2.421385 1.809567 0.000000
10 H 2.421385 1.074212 2.977345 2.195191 0.000000
11 H 2.572137 1.073817 2.546499 2.977345 1.809567
12 C 2.803495 1.380656 3.405191 3.254104 2.120647
13 C 3.226011 2.411154 4.104638 3.467515 2.706138
14 H 3.338042 2.106999 3.720906 4.019574 3.049222
15 H 4.106210 3.375638 4.952983 4.442170 3.760256
16 H 3.467653 2.704781 4.440941 3.370028 2.557073
11 12 13 14 15
11 H 0.000000
12 C 2.127989 0.000000
13 C 3.375697 1.381456 0.000000
14 H 2.426562 1.076497 2.107594 0.000000
15 H 4.247771 2.128635 1.073839 2.427564 0.000000
16 H 3.759305 2.120092 1.074290 3.048820 1.809320
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.415822 -0.000086 1.387589
2 6 0 0.179211 1.205689 1.070631
3 1 0 -1.478042 -0.000005 1.562328
4 1 0 1.250735 1.277891 1.097505
5 1 0 -0.338727 2.124117 1.274000
6 6 0 0.179211 -1.205464 1.072611
7 6 0 0.179211 -1.205464 -1.072611
8 1 0 -0.340169 -2.123654 1.273249
9 1 0 1.250600 -1.279182 1.097595
10 1 0 1.250600 -1.279182 -1.097595
11 1 0 -0.340169 -2.123654 -1.273249
12 6 0 -0.415822 -0.000086 -1.387589
13 6 0 0.179211 1.205689 -1.070631
14 1 0 -1.478042 -0.000005 -1.562328
15 1 0 -0.338727 2.124117 -1.274000
16 1 0 1.250735 1.277891 -1.097505
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5367101 3.7572919 2.3817806
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8525153774 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602792543 A.U. after 10 cycles
Convg = 0.3367D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000221694 0.000119508 -0.000991638
2 6 0.000616321 -0.000080466 0.000844639
3 1 0.000178410 0.000017245 -0.000049161
4 1 -0.000154377 -0.000097496 -0.000043196
5 1 -0.000085622 -0.000076872 -0.000151965
6 6 -0.000365012 0.000117176 0.000418283
7 6 -0.000416731 0.000100665 0.000371654
8 1 -0.000106294 -0.000025397 -0.000247064
9 1 -0.000085992 -0.000045290 0.000017911
10 1 0.000002062 -0.000017180 0.000097299
11 1 0.000245865 0.000087024 0.000070439
12 6 0.000903863 0.000478824 0.000023154
13 6 -0.000796013 -0.000531331 -0.000428710
14 1 0.000032605 -0.000029301 -0.000180617
15 1 0.000172551 0.000005546 0.000080802
16 1 0.000080058 -0.000022656 0.000168169
-------------------------------------------------------------------
Cartesian Forces: Max 0.000991638 RMS 0.000332746
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000526047 RMS 0.000152713
Search for a saddle point.
Step number 16 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15 16
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.22066 0.00584 0.01406 0.01552 0.01981
Eigenvalues --- 0.02655 0.03812 0.04073 0.05261 0.06250
Eigenvalues --- 0.06274 0.06410 0.06580 0.06710 0.07281
Eigenvalues --- 0.07862 0.07912 0.08273 0.08275 0.08670
Eigenvalues --- 0.09697 0.10036 0.14989 0.14999 0.15690
Eigenvalues --- 0.15865 0.19219 0.24619 0.34420 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34484
Eigenvalues --- 0.34494 0.34598 0.36519 0.38513 0.40698
Eigenvalues --- 0.40930 0.451971000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.62600 -0.54460 -0.18125 -0.18125 0.17230
R1 D41 D2 A25 A6
1 0.17230 -0.11434 0.11434 0.10470 0.10470
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05329 0.17230 0.00065 -0.22066
2 R2 0.00003 0.01817 0.00000 0.00584
3 R3 -0.05315 -0.18125 0.00000 0.01406
4 R4 0.00305 -0.00249 0.00008 0.01552
5 R5 0.00414 -0.00427 0.00000 0.01981
6 R6 -0.58218 -0.54460 -0.00001 0.02655
7 R7 0.58335 0.62600 -0.00016 0.03812
8 R8 -0.00406 -0.00751 0.00000 0.04073
9 R9 -0.00298 -0.00354 0.00000 0.05261
10 R10 -0.00298 -0.00354 0.00000 0.06250
11 R11 -0.00406 -0.00751 0.00000 0.06274
12 R12 -0.05315 -0.18125 0.00000 0.06410
13 R13 0.05329 0.17230 0.00000 0.06580
14 R14 0.00003 0.01817 0.00018 0.06710
15 R15 0.00414 -0.00427 -0.00004 0.07281
16 R16 0.00305 -0.00249 0.00000 0.07862
17 A1 -0.00688 0.01346 0.00015 0.07912
18 A2 0.00008 -0.03295 0.00000 0.08273
19 A3 0.00691 0.01278 -0.00008 0.08275
20 A4 -0.01444 -0.01988 0.00000 0.08670
21 A5 -0.04409 -0.04001 0.00002 0.09697
22 A6 0.10952 0.10470 0.00002 0.10036
23 A7 -0.02079 -0.01025 0.00000 0.14989
24 A8 0.00089 0.04461 0.00007 0.14999
25 A9 0.04294 -0.01170 0.00049 0.15690
26 A10 -0.11027 -0.09384 0.00000 0.15865
27 A11 0.04369 0.05278 0.00000 0.19219
28 A12 0.01406 0.00034 0.00087 0.24619
29 A13 -0.04283 0.01580 -0.00002 0.34420
30 A14 0.00001 -0.05495 0.00000 0.34436
31 A15 0.02052 0.01271 0.00000 0.34436
32 A16 0.00001 -0.05495 -0.00001 0.34440
33 A17 -0.04283 0.01580 0.00000 0.34441
34 A18 -0.11027 -0.09384 0.00000 0.34441
35 A19 0.02052 0.01271 -0.00012 0.34484
36 A20 0.01406 0.00034 0.00004 0.34494
37 A21 0.04369 0.05278 0.00000 0.34598
38 A22 0.00008 -0.03295 -0.00052 0.36519
39 A23 0.00691 0.01278 0.00000 0.38513
40 A24 -0.00688 0.01346 0.00000 0.40698
41 A25 0.10952 0.10470 -0.00046 0.40930
42 A26 0.04294 -0.01170 0.00019 0.45197
43 A27 0.00089 0.04461 0.000001000.00000
44 A28 -0.04409 -0.04001 0.000001000.00000
45 A29 -0.01444 -0.01988 0.000001000.00000
46 A30 -0.02079 -0.01025 0.000001000.00000
47 D1 -0.00689 -0.03455 0.000001000.00000
48 D2 0.16416 0.11434 0.000001000.00000
49 D3 0.05472 0.07434 0.000001000.00000
50 D4 -0.00514 -0.05190 0.000001000.00000
51 D5 0.16590 0.09698 0.000001000.00000
52 D6 0.05647 0.05698 0.000001000.00000
53 D7 0.05497 0.04371 0.000001000.00000
54 D8 0.16485 0.06502 0.000001000.00000
55 D9 -0.00639 -0.07761 0.000001000.00000
56 D10 0.05394 0.02649 0.000001000.00000
57 D11 0.16382 0.04780 0.000001000.00000
58 D12 -0.00742 -0.09483 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01259 -0.00762 0.000001000.00000
61 D15 -0.00338 -0.00946 0.000001000.00000
62 D16 0.00338 0.00946 0.000001000.00000
63 D17 0.01596 0.00184 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01259 0.00762 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01596 -0.00184 0.000001000.00000
68 D22 -0.00339 -0.03062 0.000001000.00000
69 D23 0.01264 -0.02795 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01603 -0.00267 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01264 0.02795 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01603 0.00267 0.000001000.00000
76 D30 0.00339 0.03062 0.000001000.00000
77 D31 -0.05497 -0.04371 0.000001000.00000
78 D32 -0.05394 -0.02649 0.000001000.00000
79 D33 0.00639 0.07761 0.000001000.00000
80 D34 0.00742 0.09483 0.000001000.00000
81 D35 -0.16485 -0.06502 0.000001000.00000
82 D36 -0.16382 -0.04780 0.000001000.00000
83 D37 -0.05647 -0.05698 0.000001000.00000
84 D38 -0.16590 -0.09698 0.000001000.00000
85 D39 0.00514 0.05190 0.000001000.00000
86 D40 -0.05472 -0.07434 0.000001000.00000
87 D41 -0.16416 -0.11434 0.000001000.00000
88 D42 0.00689 0.03455 0.000001000.00000
RFO step: Lambda0=1.920506806D-06 Lambda=-7.97662712D-06.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00122825 RMS(Int)= 0.00000125
Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000052
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052
ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61057 0.00040 0.00000 0.00022 0.00022 2.61079
R2 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416
R3 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976
R4 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999
R5 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934
R6 4.04640 -0.00022 0.00000 0.00047 0.00047 4.04687
R7 4.05388 0.00053 0.00000 -0.00185 -0.00185 4.05203
R8 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933
R9 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985
R10 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985
R11 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933
R12 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976
R13 2.61057 0.00040 0.00000 0.00022 0.00022 2.61079
R14 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416
R15 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934
R16 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999
A1 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086
A2 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346
A3 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096
A4 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458
A5 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889
A6 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265
A7 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262
A8 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527
A9 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193
A10 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173
A11 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924
A12 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07574
A13 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062
A14 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377
A15 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300
A16 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377
A17 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062
A18 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173
A19 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300
A20 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07574
A21 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924
A22 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346
A23 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096
A24 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086
A25 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265
A26 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193
A27 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527
A28 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889
A29 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458
A30 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262
D1 2.91645 -0.00008 0.00000 -0.00189 -0.00189 2.91456
D2 0.30129 0.00016 0.00000 -0.00130 -0.00130 0.29998
D3 -1.63604 -0.00007 0.00000 -0.00225 -0.00225 -1.63830
D4 -0.59361 -0.00024 0.00000 -0.00149 -0.00149 -0.59510
D5 3.07441 0.00000 0.00000 -0.00091 -0.00091 3.07350
D6 1.13708 -0.00023 0.00000 -0.00186 -0.00186 1.13522
D7 -1.13640 0.00028 0.00000 0.00165 0.00165 -1.13476
D8 -3.06965 -0.00003 0.00000 -0.00127 -0.00127 -3.07093
D9 0.59211 0.00016 0.00000 0.00151 0.00151 0.59362
D10 1.63668 0.00012 0.00000 0.00206 0.00206 1.63874
D11 -0.29657 -0.00018 0.00000 -0.00086 -0.00086 -0.29743
D12 -2.91799 0.00000 0.00000 0.00193 0.00193 -2.91606
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.16969 0.00004 0.00000 0.00029 0.00029 2.16997
D15 -2.09650 0.00001 0.00000 -0.00014 -0.00014 -2.09664
D16 2.09650 -0.00001 0.00000 0.00014 0.00014 2.09664
D17 -2.01700 0.00003 0.00000 0.00043 0.00043 -2.01657
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.16969 -0.00004 0.00000 -0.00029 -0.00029 -2.16997
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01700 -0.00003 0.00000 -0.00043 -0.00043 2.01657
D22 2.09805 -0.00009 0.00000 -0.00077 -0.00078 2.09727
D23 -2.16825 -0.00010 0.00000 -0.00120 -0.00120 -2.16945
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01688 0.00001 0.00000 0.00042 0.00042 -2.01646
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16825 0.00010 0.00000 0.00120 0.00120 2.16945
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01688 -0.00001 0.00000 -0.00042 -0.00042 2.01646
D30 -2.09805 0.00009 0.00000 0.00077 0.00078 -2.09727
D31 1.13640 -0.00028 0.00000 -0.00165 -0.00165 1.13476
D32 -1.63668 -0.00012 0.00000 -0.00206 -0.00206 -1.63874
D33 -0.59211 -0.00016 0.00000 -0.00151 -0.00151 -0.59362
D34 2.91799 0.00000 0.00000 -0.00193 -0.00193 2.91606
D35 3.06965 0.00003 0.00000 0.00127 0.00127 3.07093
D36 0.29657 0.00018 0.00000 0.00086 0.00086 0.29743
D37 -1.13708 0.00023 0.00000 0.00186 0.00186 -1.13522
D38 -3.07441 0.00000 0.00000 0.00091 0.00091 -3.07350
D39 0.59361 0.00024 0.00000 0.00149 0.00149 0.59510
D40 1.63604 0.00007 0.00000 0.00225 0.00225 1.63830
D41 -0.30129 -0.00016 0.00000 0.00130 0.00130 -0.29998
D42 -2.91645 0.00008 0.00000 0.00189 0.00189 -2.91456
Item Value Threshold Converged?
Maximum Force 0.000526 0.000450 NO
RMS Force 0.000153 0.000300 YES
Maximum Displacement 0.005356 0.001800 NO
RMS Displacement 0.001228 0.001200 NO
Predicted change in Energy=-3.029085D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.394963 -1.551974 -0.019362
2 6 0 -0.651961 -2.714343 0.055339
3 1 0 -2.250712 -1.466496 0.628012
4 1 0 0.069997 -2.918632 -0.713428
5 1 0 -1.073838 -3.586323 0.518901
6 6 0 -0.865660 -0.385049 -0.534484
7 6 0 0.683922 0.109630 0.862606
8 1 0 -1.448807 0.516544 -0.517913
9 1 0 -0.155564 -0.446896 -1.338066
10 1 0 1.429688 0.059171 0.091185
11 1 0 0.393641 1.104716 1.143223
12 6 0 0.611481 -0.911449 1.789632
13 6 0 0.895647 -2.220294 1.450650
14 1 0 0.011422 -0.744346 2.667533
15 1 0 0.768635 -2.998143 2.180058
16 1 0 1.655596 -2.412455 0.716136
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381570 0.000000
3 H 1.076432 2.107388 0.000000
4 H 2.120281 1.074225 3.048582 0.000000
5 H 2.128715 1.073880 2.427057 1.809088 0.000000
6 C 1.381024 2.412295 2.106963 2.706754 3.376553
7 C 2.803668 3.226621 3.339354 3.468596 4.107057
8 H 2.128431 3.376716 2.426652 3.761041 4.248424
9 H 2.120445 2.707268 3.048719 2.559401 3.761323
10 H 3.253715 3.467985 4.020098 3.370975 4.442995
11 H 3.407156 4.106335 3.724135 4.442885 4.954707
12 C 2.776428 2.802585 3.138406 3.253813 3.407347
13 C 2.802585 2.141510 3.338341 2.419216 2.571588
14 H 3.138406 3.338341 3.130240 4.020180 3.724413
15 H 3.407347 2.571588 3.724413 2.977697 2.549530
16 H 3.253813 2.419216 4.020180 2.194081 2.977697
6 7 8 9 10
6 C 0.000000
7 C 2.144241 0.000000
8 H 1.073874 2.572925 0.000000
9 H 1.074153 2.420209 1.809238 0.000000
10 H 2.420209 1.074153 2.977570 2.193601 0.000000
11 H 2.572925 1.073874 2.549497 2.977570 1.809238
12 C 2.803668 1.381024 3.407156 3.253715 2.120445
13 C 3.226621 2.412295 4.106335 3.467985 2.707268
14 H 3.339354 2.106963 3.724135 4.020098 3.048719
15 H 4.107057 3.376553 4.954707 4.442995 3.761323
16 H 3.468596 2.706754 4.442885 3.370975 2.559401
11 12 13 14 15
11 H 0.000000
12 C 2.128431 0.000000
13 C 3.376716 1.381570 0.000000
14 H 2.426652 1.076432 2.107388 0.000000
15 H 4.248424 2.128715 1.073880 2.427057 0.000000
16 H 3.761041 2.120281 1.074225 3.048582 1.809088
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.415115 -0.000069 1.388214
2 6 0 0.178890 1.206211 1.070755
3 1 0 -1.476910 -0.000027 1.565120
4 1 0 1.250291 1.279474 1.097041
5 1 0 -0.339528 2.124276 1.274765
6 6 0 0.178890 -1.206083 1.072120
7 6 0 0.178890 -1.206083 -1.072120
8 1 0 -0.340056 -2.124148 1.274748
9 1 0 1.250217 -1.279926 1.096800
10 1 0 1.250217 -1.279926 -1.096800
11 1 0 -0.340056 -2.124148 -1.274748
12 6 0 -0.415115 -0.000069 -1.388214
13 6 0 0.178890 1.206211 -1.070755
14 1 0 -1.476910 -0.000027 -1.565120
15 1 0 -0.339528 2.124276 -1.274765
16 1 0 1.250291 1.279474 -1.097041
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5345076 3.7568225 2.3803214
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8170629763 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602797051 A.U. after 10 cycles
Convg = 0.2114D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000226043 0.000051369 -0.000861802
2 6 0.000416151 0.000156842 0.000638909
3 1 0.000158308 0.000029104 0.000040320
4 1 -0.000088810 -0.000060782 -0.000056773
5 1 -0.000086905 -0.000028480 -0.000130136
6 6 -0.000212651 -0.000111922 0.000401812
7 6 -0.000331610 -0.000149898 0.000294559
8 1 -0.000086781 -0.000062678 -0.000145194
9 1 -0.000038861 -0.000026317 -0.000036434
10 1 0.000044815 0.000000396 0.000039008
11 1 0.000161493 0.000016580 0.000078649
12 6 0.000804508 0.000380355 0.000067334
13 6 -0.000672493 -0.000190690 -0.000342603
14 1 -0.000054721 -0.000038902 -0.000151745
15 1 0.000135916 0.000042652 0.000070757
16 1 0.000077684 -0.000007632 0.000093336
-------------------------------------------------------------------
Cartesian Forces: Max 0.000861802 RMS 0.000268121
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000367188 RMS 0.000100793
Search for a saddle point.
Step number 17 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15 16 17
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.20460 0.00584 0.01405 0.01472 0.01923
Eigenvalues --- 0.01980 0.03583 0.04070 0.05259 0.06179
Eigenvalues --- 0.06249 0.06276 0.06412 0.06584 0.07237
Eigenvalues --- 0.07608 0.07858 0.08244 0.08275 0.08675
Eigenvalues --- 0.09713 0.10034 0.12393 0.14994 0.15015
Eigenvalues --- 0.15873 0.19230 0.22550 0.34417 0.34436
Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34486
Eigenvalues --- 0.34507 0.34598 0.35818 0.38513 0.40339
Eigenvalues --- 0.40703 0.454921000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R3 R12 R13
1 0.61011 -0.55383 -0.17691 -0.17691 0.17566
R1 A25 A6 D4 D39
1 0.17566 0.11862 0.11862 -0.09537 0.09537
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05325 0.17566 0.00055 -0.20460
2 R2 0.00002 0.02058 0.00000 0.00584
3 R3 -0.05316 -0.17691 0.00000 0.01405
4 R4 0.00304 -0.00292 -0.00027 0.01472
5 R5 0.00412 -0.00390 -0.00022 0.01923
6 R6 -0.58247 -0.55383 0.00000 0.01980
7 R7 0.58321 0.61011 0.00012 0.03583
8 R8 -0.00408 -0.00712 0.00000 0.04070
9 R9 -0.00299 -0.00360 0.00000 0.05259
10 R10 -0.00299 -0.00360 0.00015 0.06179
11 R11 -0.00408 -0.00712 0.00005 0.06249
12 R12 -0.05316 -0.17691 0.00000 0.06276
13 R13 0.05325 0.17566 0.00000 0.06412
14 R14 0.00002 0.02058 0.00000 0.06584
15 R15 0.00412 -0.00390 -0.00006 0.07237
16 R16 0.00304 -0.00292 0.00010 0.07608
17 A1 -0.00685 0.00725 0.00000 0.07858
18 A2 0.00005 -0.02282 -0.00003 0.08244
19 A3 0.00688 0.00990 0.00000 0.08275
20 A4 -0.01442 -0.01371 0.00000 0.08675
21 A5 -0.04418 -0.04691 0.00000 0.09713
22 A6 0.10966 0.11862 0.00003 0.10034
23 A7 -0.02079 -0.01653 0.00044 0.12393
24 A8 0.00068 0.04191 0.00000 0.14994
25 A9 0.04298 -0.00962 -0.00002 0.15015
26 A10 -0.11014 -0.07861 0.00000 0.15873
27 A11 0.04395 0.06087 0.00000 0.19230
28 A12 0.01415 -0.02038 0.00026 0.22550
29 A13 -0.04289 0.06495 -0.00001 0.34417
30 A14 -0.00013 -0.07556 0.00000 0.34436
31 A15 0.02061 0.00179 0.00000 0.34436
32 A16 -0.00013 -0.07556 -0.00001 0.34439
33 A17 -0.04289 0.06495 0.00000 0.34441
34 A18 -0.11014 -0.07861 0.00000 0.34441
35 A19 0.02061 0.00179 -0.00002 0.34486
36 A20 0.01415 -0.02038 0.00001 0.34507
37 A21 0.04395 0.06087 0.00000 0.34598
38 A22 0.00005 -0.02282 -0.00022 0.35818
39 A23 0.00688 0.00990 0.00000 0.38513
40 A24 -0.00685 0.00725 -0.00022 0.40339
41 A25 0.10966 0.11862 0.00000 0.40703
42 A26 0.04298 -0.00962 -0.00024 0.45492
43 A27 0.00068 0.04191 0.000001000.00000
44 A28 -0.04418 -0.04691 0.000001000.00000
45 A29 -0.01442 -0.01371 0.000001000.00000
46 A30 -0.02079 -0.01653 0.000001000.00000
47 D1 -0.00699 -0.08040 0.000001000.00000
48 D2 0.16404 0.08473 0.000001000.00000
49 D3 0.05448 0.03563 0.000001000.00000
50 D4 -0.00539 -0.09537 0.000001000.00000
51 D5 0.16564 0.06977 0.000001000.00000
52 D6 0.05608 0.02066 0.000001000.00000
53 D7 0.05513 0.07914 0.000001000.00000
54 D8 0.16498 0.02486 0.000001000.00000
55 D9 -0.00617 -0.06421 0.000001000.00000
56 D10 0.05397 0.06364 0.000001000.00000
57 D11 0.16383 0.00936 0.000001000.00000
58 D12 -0.00733 -0.07971 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01271 -0.00875 0.000001000.00000
61 D15 -0.00332 -0.01738 0.000001000.00000
62 D16 0.00332 0.01738 0.000001000.00000
63 D17 0.01602 0.00863 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01271 0.00875 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01602 -0.00863 0.000001000.00000
68 D22 -0.00330 -0.05558 0.000001000.00000
69 D23 0.01277 -0.06305 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01607 0.00747 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01277 0.06305 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01607 -0.00747 0.000001000.00000
76 D30 0.00330 0.05558 0.000001000.00000
77 D31 -0.05513 -0.07914 0.000001000.00000
78 D32 -0.05397 -0.06364 0.000001000.00000
79 D33 0.00617 0.06421 0.000001000.00000
80 D34 0.00733 0.07971 0.000001000.00000
81 D35 -0.16498 -0.02486 0.000001000.00000
82 D36 -0.16383 -0.00936 0.000001000.00000
83 D37 -0.05608 -0.02066 0.000001000.00000
84 D38 -0.16564 -0.06977 0.000001000.00000
85 D39 0.00539 0.09537 0.000001000.00000
86 D40 -0.05448 -0.03563 0.000001000.00000
87 D41 -0.16404 -0.08473 0.000001000.00000
88 D42 0.00699 0.08040 0.000001000.00000
RFO step: Lambda0=1.485117086D-06 Lambda=-1.06473504D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00180111 RMS(Int)= 0.00000554
Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000361
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361
ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022
R2 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416
R3 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034
R4 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003
R5 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940
R6 4.04687 -0.00014 0.00000 -0.00239 -0.00239 4.04448
R7 4.05203 0.00037 0.00000 -0.00771 -0.00771 4.04432
R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938
R9 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010
R10 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010
R11 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938
R12 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034
R13 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022
R14 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416
R15 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940
R16 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003
A1 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052
A2 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320
A3 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063
A4 2.07458 -0.00001 0.00000 0.00022 0.00021 2.07480
A5 2.08889 -0.00006 0.00000 -0.00081 -0.00081 2.08808
A6 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443
A7 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189
A8 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485
A9 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313
A10 1.80173 0.00002 0.00000 0.00273 0.00272 1.80445
A11 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862
A12 2.07574 -0.00003 0.00000 -0.00191 -0.00192 2.07382
A13 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480
A14 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447
A15 2.00300 0.00000 0.00000 -0.00140 -0.00141 2.00158
A16 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447
A17 1.76062 0.00017 0.00000 0.00418 0.00418 1.76480
A18 1.80173 0.00002 0.00000 0.00273 0.00272 1.80445
A19 2.00300 0.00000 0.00000 -0.00140 -0.00141 2.00158
A20 2.07574 -0.00003 0.00000 -0.00191 -0.00192 2.07382
A21 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862
A22 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320
A23 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063
A24 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052
A25 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443
A26 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313
A27 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485
A28 2.08889 -0.00006 0.00000 -0.00081 -0.00081 2.08808
A29 2.07458 -0.00001 0.00000 0.00022 0.00021 2.07480
A30 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189
D1 2.91456 -0.00004 0.00000 -0.00256 -0.00256 2.91201
D2 0.29998 0.00016 0.00000 0.00043 0.00043 0.30041
D3 -1.63830 -0.00001 0.00000 -0.00192 -0.00192 -1.64022
D4 -0.59510 -0.00019 0.00000 -0.00543 -0.00543 -0.60054
D5 3.07350 0.00001 0.00000 -0.00245 -0.00245 3.07105
D6 1.13522 -0.00017 0.00000 -0.00480 -0.00480 1.13042
D7 -1.13476 0.00020 0.00000 0.00432 0.00432 -1.13043
D8 -3.07093 -0.00001 0.00000 -0.00250 -0.00250 -3.07342
D9 0.59362 0.00015 0.00000 0.00615 0.00614 0.59977
D10 1.63874 0.00005 0.00000 0.00144 0.00144 1.64019
D11 -0.29743 -0.00016 0.00000 -0.00538 -0.00538 -0.30280
D12 -2.91606 0.00000 0.00000 0.00327 0.00326 -2.91280
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.16997 0.00001 0.00000 0.00031 0.00031 2.17028
D15 -2.09664 0.00001 0.00000 -0.00040 -0.00040 -2.09704
D16 2.09664 -0.00001 0.00000 0.00040 0.00040 2.09704
D17 -2.01657 0.00001 0.00000 0.00071 0.00071 -2.01586
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01657 -0.00001 0.00000 -0.00071 -0.00071 2.01586
D22 2.09727 -0.00004 0.00000 -0.00135 -0.00135 2.09592
D23 -2.16945 -0.00004 0.00000 -0.00214 -0.00215 -2.17160
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01646 0.00000 0.00000 0.00079 0.00080 -2.01567
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.16945 0.00004 0.00000 0.00214 0.00215 2.17160
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01646 0.00000 0.00000 -0.00079 -0.00080 2.01567
D30 -2.09727 0.00004 0.00000 0.00135 0.00135 -2.09592
D31 1.13476 -0.00020 0.00000 -0.00432 -0.00432 1.13043
D32 -1.63874 -0.00005 0.00000 -0.00144 -0.00144 -1.64019
D33 -0.59362 -0.00015 0.00000 -0.00615 -0.00614 -0.59977
D34 2.91606 0.00000 0.00000 -0.00327 -0.00326 2.91280
D35 3.07093 0.00001 0.00000 0.00250 0.00250 3.07342
D36 0.29743 0.00016 0.00000 0.00538 0.00538 0.30280
D37 -1.13522 0.00017 0.00000 0.00480 0.00480 -1.13042
D38 -3.07350 -0.00001 0.00000 0.00245 0.00245 -3.07105
D39 0.59510 0.00019 0.00000 0.00543 0.00543 0.60054
D40 1.63830 0.00001 0.00000 0.00192 0.00192 1.64022
D41 -0.29998 -0.00016 0.00000 -0.00043 -0.00043 -0.30041
D42 -2.91456 0.00004 0.00000 0.00256 0.00256 -2.91201
Item Value Threshold Converged?
Maximum Force 0.000367 0.000450 YES
RMS Force 0.000101 0.000300 YES
Maximum Displacement 0.007579 0.001800 NO
RMS Displacement 0.001800 0.001200 NO
Predicted change in Energy=-4.579896D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395570 -1.552545 -0.021084
2 6 0 -0.651672 -2.713838 0.055811
3 1 0 -2.252839 -1.468040 0.624400
4 1 0 0.070676 -2.919040 -0.712373
5 1 0 -1.074596 -3.585775 0.518575
6 6 0 -0.864825 -0.384300 -0.532544
7 6 0 0.681807 0.109438 0.861887
8 1 0 -1.450309 0.515868 -0.519642
9 1 0 -0.155186 -0.446396 -1.336680
10 1 0 1.428199 0.059074 0.090887
11 1 0 0.395562 1.105133 1.144581
12 6 0 0.613320 -0.911239 1.790115
13 6 0 0.895022 -2.220081 1.450298
14 1 0 0.015433 -0.743931 2.669455
15 1 0 0.768793 -2.997303 2.180558
16 1 0 1.654708 -2.413363 0.715778
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381267 0.000000
3 H 1.076429 2.106903 0.000000
4 H 2.120157 1.074244 3.048128 0.000000
5 H 2.127976 1.073913 2.425749 1.808705 0.000000
6 C 1.381332 2.412125 2.107035 2.707842 3.376137
7 C 2.803091 3.224719 3.340207 3.467485 4.105778
8 H 2.128353 3.376384 2.426680 3.761533 4.247650
9 H 2.119648 2.706810 3.047907 2.560223 3.760716
10 H 3.253233 3.466430 4.020790 3.370053 4.442052
11 H 3.410304 4.106903 3.729052 4.443848 4.955589
12 C 2.779812 2.803102 3.143849 3.253947 3.408668
13 C 2.803102 2.140246 3.340165 2.417691 2.571502
14 H 3.143849 3.340165 3.138732 4.021307 3.727000
15 H 3.408668 2.571502 3.727000 2.977002 2.550798
16 H 3.253947 2.417691 4.021307 2.191912 2.977002
6 7 8 9 10
6 C 0.000000
7 C 2.140160 0.000000
8 H 1.073899 2.572883 0.000000
9 H 1.074280 2.417272 1.808548 0.000000
10 H 2.417272 1.074280 2.977787 2.191017 0.000000
11 H 2.572883 1.073899 2.554234 2.977787 1.808548
12 C 2.803091 1.381332 3.410304 3.253233 2.119648
13 C 3.224719 2.412125 4.106903 3.466430 2.706810
14 H 3.340207 2.107035 3.729052 4.020790 3.047907
15 H 4.105778 3.376137 4.955589 4.442052 3.760716
16 H 3.467485 2.707842 4.443848 3.370053 2.560223
11 12 13 14 15
11 H 0.000000
12 C 2.128353 0.000000
13 C 3.376384 1.381267 0.000000
14 H 2.426680 1.076429 2.106903 0.000000
15 H 4.247650 2.127976 1.073913 2.425749 0.000000
16 H 3.761533 2.120157 1.074244 3.048128 1.808705
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.414178 -0.000017 1.389906
2 6 0 0.178382 1.206014 1.070123
3 1 0 -1.475542 0.000058 1.569366
4 1 0 1.249719 1.280650 1.095956
5 1 0 -0.340455 2.123597 1.275399
6 6 0 0.178382 -1.206111 1.070080
7 6 0 0.178382 -1.206111 -1.070080
8 1 0 -0.339090 -2.124052 1.277117
9 1 0 1.249846 -1.279573 1.095509
10 1 0 1.249846 -1.279573 -1.095509
11 1 0 -0.339090 -2.124052 -1.277117
12 6 0 -0.414178 -0.000017 -1.389906
13 6 0 0.178382 1.206014 -1.070123
14 1 0 -1.475542 0.000058 -1.569366
15 1 0 -0.340455 2.123597 -1.275399
16 1 0 1.249719 1.280650 -1.095956
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5366469 3.7577471 2.3803777
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8399633442 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602801398 A.U. after 10 cycles
Convg = 0.4140D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000155388 -0.000050699 -0.000145659
2 6 -0.000002590 -0.000129540 0.000147681
3 1 0.000126329 0.000029003 0.000052894
4 1 -0.000014402 0.000021806 0.000010362
5 1 -0.000028010 -0.000043397 -0.000068630
6 6 0.000090952 0.000115032 -0.000063858
7 6 0.000017731 0.000091658 -0.000129873
8 1 -0.000015414 0.000017762 0.000039675
9 1 -0.000028686 0.000031347 0.000003004
10 1 -0.000012004 0.000036672 0.000018044
11 1 -0.000042599 0.000009084 0.000015165
12 6 0.000160992 0.000050300 0.000139586
13 6 -0.000095765 -0.000159284 0.000063676
14 1 -0.000065105 -0.000032109 -0.000119701
15 1 0.000080348 -0.000008806 0.000029064
16 1 -0.000016388 0.000021171 0.000008571
-------------------------------------------------------------------
Cartesian Forces: Max 0.000160992 RMS 0.000077411
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000157294 RMS 0.000050338
Search for a saddle point.
Step number 18 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15 16 17
18
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.20501 0.00583 0.01400 0.01576 0.01898
Eigenvalues --- 0.01982 0.03901 0.04074 0.05259 0.06224
Eigenvalues --- 0.06273 0.06275 0.06421 0.06596 0.07256
Eigenvalues --- 0.07601 0.07850 0.08236 0.08281 0.08684
Eigenvalues --- 0.09746 0.10044 0.12441 0.14981 0.15002
Eigenvalues --- 0.15906 0.19248 0.22525 0.34417 0.34436
Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34490
Eigenvalues --- 0.34515 0.34598 0.35831 0.38516 0.40364
Eigenvalues --- 0.40707 0.458631000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R3 R12 R13
1 0.59126 -0.58199 -0.17752 -0.17752 0.17660
R1 A25 A6 D4 D39
1 0.17660 0.11808 0.11808 -0.09719 0.09719
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05317 0.17660 -0.00009 -0.20501
2 R2 -0.00001 0.02092 0.00000 0.00583
3 R3 -0.05320 -0.17752 0.00000 0.01400
4 R4 0.00301 -0.00193 -0.00002 0.01576
5 R5 0.00409 -0.00380 -0.00005 0.01898
6 R6 -0.58304 -0.58199 0.00000 0.01982
7 R7 0.58279 0.59126 0.00012 0.03901
8 R8 -0.00411 -0.00700 0.00000 0.04074
9 R9 -0.00302 -0.00323 0.00000 0.05259
10 R10 -0.00302 -0.00323 0.00004 0.06224
11 R11 -0.00411 -0.00700 -0.00003 0.06273
12 R12 -0.05320 -0.17752 0.00000 0.06275
13 R13 0.05317 0.17660 0.00000 0.06421
14 R14 -0.00001 0.02092 0.00000 0.06596
15 R15 0.00409 -0.00380 0.00001 0.07256
16 R16 0.00301 -0.00193 0.00004 0.07601
17 A1 -0.00680 0.01147 0.00000 0.07850
18 A2 -0.00003 -0.03123 0.00004 0.08236
19 A3 0.00680 0.01247 0.00000 0.08281
20 A4 -0.01452 -0.01860 0.00000 0.08684
21 A5 -0.04446 -0.04595 -0.00002 0.09746
22 A6 0.11001 0.11808 0.00002 0.10044
23 A7 -0.02087 -0.01694 0.00014 0.12441
24 A8 0.00031 0.05144 0.00000 0.14981
25 A9 0.04302 -0.01075 -0.00002 0.15002
26 A10 -0.10985 -0.08065 0.00000 0.15906
27 A11 0.04464 0.05681 0.00000 0.19248
28 A12 0.01453 -0.01457 0.00026 0.22525
29 A13 -0.04297 0.04581 0.00000 0.34417
30 A14 -0.00055 -0.05886 0.00000 0.34436
31 A15 0.02092 0.00368 0.00000 0.34436
32 A16 -0.00055 -0.05886 -0.00001 0.34439
33 A17 -0.04297 0.04581 0.00000 0.34441
34 A18 -0.10985 -0.08065 0.00000 0.34441
35 A19 0.02092 0.00368 -0.00002 0.34490
36 A20 0.01453 -0.01457 -0.00004 0.34515
37 A21 0.04464 0.05681 0.00000 0.34598
38 A22 -0.00003 -0.03123 -0.00014 0.35831
39 A23 0.00680 0.01247 0.00000 0.38516
40 A24 -0.00680 0.01147 0.00003 0.40364
41 A25 0.11001 0.11808 0.00000 0.40707
42 A26 0.04302 -0.01075 0.00029 0.45863
43 A27 0.00031 0.05144 0.000001000.00000
44 A28 -0.04446 -0.04595 0.000001000.00000
45 A29 -0.01452 -0.01860 0.000001000.00000
46 A30 -0.02087 -0.01694 0.000001000.00000
47 D1 -0.00719 -0.07810 0.000001000.00000
48 D2 0.16375 0.09510 0.000001000.00000
49 D3 0.05407 0.04741 0.000001000.00000
50 D4 -0.00589 -0.09719 0.000001000.00000
51 D5 0.16504 0.07602 0.000001000.00000
52 D6 0.05536 0.02833 0.000001000.00000
53 D7 0.05567 0.07204 0.000001000.00000
54 D8 0.16527 0.04462 0.000001000.00000
55 D9 -0.00561 -0.05072 0.000001000.00000
56 D10 0.05422 0.05275 0.000001000.00000
57 D11 0.16382 0.02533 0.000001000.00000
58 D12 -0.00707 -0.07002 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01295 -0.00814 0.000001000.00000
61 D15 -0.00324 -0.01512 0.000001000.00000
62 D16 0.00324 0.01512 0.000001000.00000
63 D17 0.01619 0.00698 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01295 0.00814 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01619 -0.00698 0.000001000.00000
68 D22 -0.00318 -0.04549 0.000001000.00000
69 D23 0.01301 -0.04970 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01619 0.00421 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01301 0.04970 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01619 -0.00421 0.000001000.00000
76 D30 0.00318 0.04549 0.000001000.00000
77 D31 -0.05567 -0.07204 0.000001000.00000
78 D32 -0.05422 -0.05275 0.000001000.00000
79 D33 0.00561 0.05072 0.000001000.00000
80 D34 0.00707 0.07002 0.000001000.00000
81 D35 -0.16527 -0.04462 0.000001000.00000
82 D36 -0.16382 -0.02533 0.000001000.00000
83 D37 -0.05536 -0.02833 0.000001000.00000
84 D38 -0.16504 -0.07602 0.000001000.00000
85 D39 0.00589 0.09719 0.000001000.00000
86 D40 -0.05407 -0.04741 0.000001000.00000
87 D41 -0.16375 -0.09510 0.000001000.00000
88 D42 0.00719 0.07810 0.000001000.00000
RFO step: Lambda0=3.983637234D-08 Lambda=-1.31893851D-06.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00055368 RMS(Int)= 0.00000027
Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007
ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071
R2 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408
R3 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066
R4 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997
R5 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944
R6 4.04448 0.00007 0.00000 -0.00072 -0.00072 4.04376
R7 4.04432 -0.00003 0.00000 -0.00037 -0.00037 4.04395
R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944
R9 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004
R10 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004
R11 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944
R12 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066
R13 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071
R14 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408
R15 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944
R16 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997
A1 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014
A2 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352
A3 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026
A4 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450
A5 2.08808 0.00001 0.00000 0.00014 0.00014 2.08822
A6 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442
A7 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170
A8 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521
A9 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342
A10 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438
A11 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847
A12 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410
A13 1.76480 -0.00001 0.00000 -0.00038 -0.00038 1.76442
A14 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490
A15 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149
A16 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490
A17 1.76480 -0.00001 0.00000 -0.00038 -0.00038 1.76442
A18 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438
A19 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149
A20 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410
A21 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847
A22 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352
A23 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026
A24 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014
A25 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442
A26 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342
A27 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521
A28 2.08808 0.00001 0.00000 0.00014 0.00014 2.08822
A29 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450
A30 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170
D1 2.91201 0.00004 0.00000 0.00098 0.00098 2.91299
D2 0.30041 0.00007 0.00000 0.00174 0.00174 0.30215
D3 -1.64022 0.00003 0.00000 0.00132 0.00132 -1.63891
D4 -0.60054 -0.00001 0.00000 -0.00041 -0.00041 -0.60094
D5 3.07105 0.00002 0.00000 0.00035 0.00035 3.07140
D6 1.13042 -0.00002 0.00000 -0.00008 -0.00008 1.13035
D7 -1.13043 0.00001 0.00000 0.00010 0.00010 -1.13033
D8 -3.07342 0.00005 0.00000 0.00070 0.00070 -3.07272
D9 0.59977 0.00003 0.00000 0.00067 0.00067 0.60044
D10 1.64019 -0.00004 0.00000 -0.00129 -0.00129 1.63890
D11 -0.30280 0.00000 0.00000 -0.00069 -0.00069 -0.30349
D12 -2.91280 -0.00002 0.00000 -0.00072 -0.00072 -2.91352
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17028 0.00002 0.00000 0.00028 0.00028 2.17056
D15 -2.09704 0.00002 0.00000 0.00020 0.00020 -2.09684
D16 2.09704 -0.00002 0.00000 -0.00020 -0.00020 2.09684
D17 -2.01586 0.00000 0.00000 0.00007 0.00007 -2.01579
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17028 -0.00002 0.00000 -0.00028 -0.00028 -2.17056
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01586 0.00000 0.00000 -0.00007 -0.00007 2.01579
D22 2.09592 0.00003 0.00000 0.00040 0.00040 2.09632
D23 -2.17160 0.00003 0.00000 0.00035 0.00035 -2.17125
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01567 0.00000 0.00000 0.00004 0.00004 -2.01562
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17160 -0.00003 0.00000 -0.00035 -0.00035 2.17125
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01567 0.00000 0.00000 -0.00004 -0.00004 2.01562
D30 -2.09592 -0.00003 0.00000 -0.00040 -0.00040 -2.09632
D31 1.13043 -0.00001 0.00000 -0.00010 -0.00010 1.13033
D32 -1.64019 0.00004 0.00000 0.00129 0.00129 -1.63890
D33 -0.59977 -0.00003 0.00000 -0.00067 -0.00067 -0.60044
D34 2.91280 0.00002 0.00000 0.00072 0.00072 2.91352
D35 3.07342 -0.00005 0.00000 -0.00070 -0.00070 3.07272
D36 0.30280 0.00000 0.00000 0.00069 0.00069 0.30349
D37 -1.13042 0.00002 0.00000 0.00008 0.00008 -1.13035
D38 -3.07105 -0.00002 0.00000 -0.00035 -0.00035 -3.07140
D39 0.60054 0.00001 0.00000 0.00041 0.00041 0.60094
D40 1.64022 -0.00003 0.00000 -0.00132 -0.00132 1.63891
D41 -0.30041 -0.00007 0.00000 -0.00174 -0.00174 -0.30215
D42 -2.91201 -0.00004 0.00000 -0.00098 -0.00098 -2.91299
Item Value Threshold Converged?
Maximum Force 0.000157 0.000450 YES
RMS Force 0.000050 0.000300 YES
Maximum Displacement 0.002033 0.001800 NO
RMS Displacement 0.000554 0.001200 YES
Predicted change in Energy=-6.395287D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395354 -1.552511 -0.021106
2 6 0 -0.651541 -2.714150 0.056068
3 1 0 -2.251816 -1.467571 0.625328
4 1 0 0.070501 -2.919511 -0.712321
5 1 0 -1.074683 -3.586131 0.518604
6 6 0 -0.864647 -0.384090 -0.532667
7 6 0 0.681845 0.109603 0.861638
8 1 0 -1.450126 0.516115 -0.519174
9 1 0 -0.155435 -0.445827 -1.337169
10 1 0 1.428481 0.059813 0.090877
11 1 0 0.395031 1.105152 1.144404
12 6 0 0.613321 -0.911274 1.789898
13 6 0 0.894878 -2.220481 1.450307
14 1 0 0.014357 -0.744132 2.668491
15 1 0 0.768887 -2.997601 2.180751
16 1 0 1.654825 -2.413741 0.716092
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381528 0.000000
3 H 1.076391 2.106869 0.000000
4 H 2.120188 1.074216 3.048047 0.000000
5 H 2.128315 1.073936 2.425969 1.808592 0.000000
6 C 1.381504 2.412718 2.106922 2.708346 3.376737
7 C 2.802966 3.224972 3.339115 3.467942 4.106277
8 H 2.128447 3.376871 2.426438 3.762066 4.248101
9 H 2.119946 2.707863 3.047977 2.561366 3.761704
10 H 3.253641 3.467359 4.020339 3.371292 4.443161
11 H 3.409849 4.106928 3.727484 4.444172 4.955786
12 C 2.779514 2.802928 3.142403 3.254040 3.408871
13 C 2.802928 2.139865 3.339033 2.417685 2.571427
14 H 3.142403 3.339033 3.135828 4.020612 3.726255
15 H 3.408871 2.571427 3.726255 2.977199 2.551048
16 H 3.254040 2.417685 4.020612 2.192317 2.977199
6 7 8 9 10
6 C 0.000000
7 C 2.139966 0.000000
8 H 1.073935 2.572391 0.000000
9 H 1.074252 2.417498 1.808501 0.000000
10 H 2.417498 1.074252 2.977710 2.191753 0.000000
11 H 2.572391 1.073935 2.553245 2.977710 1.808501
12 C 2.802966 1.381504 3.409849 3.253641 2.119946
13 C 3.224972 2.412718 4.106928 3.467359 2.707863
14 H 3.339115 2.106922 3.727484 4.020339 3.047977
15 H 4.106277 3.376737 4.955786 4.443161 3.761704
16 H 3.467942 2.708346 4.444172 3.371292 2.561366
11 12 13 14 15
11 H 0.000000
12 C 2.128447 0.000000
13 C 3.376871 1.381528 0.000000
14 H 2.426438 1.076391 2.106869 0.000000
15 H 4.248101 2.128315 1.073936 2.425969 0.000000
16 H 3.762066 2.120188 1.074216 3.048047 1.808592
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.371686 0.182516 1.389757
2 6 0 0.691903 1.004167 1.069932
3 1 0 -1.324493 0.650530 1.567914
4 1 0 1.686382 0.598874 1.096159
5 1 0 0.630801 2.056468 1.275524
6 6 0 -0.371686 -1.161470 1.069983
7 6 0 -0.371686 -1.161470 -1.069983
8 1 0 -1.241213 -1.756920 1.276623
9 1 0 0.557340 -1.700226 1.095876
10 1 0 0.557340 -1.700226 -1.095876
11 1 0 -1.241213 -1.756920 -1.276623
12 6 0 -0.371686 0.182516 -1.389757
13 6 0 0.691903 1.004167 -1.069932
14 1 0 -1.324493 0.650530 -1.567914
15 1 0 0.630801 2.056468 -1.275524
16 1 0 1.686382 0.598874 -1.096159
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5349093 3.7587164 2.3802564
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8297383356 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602802197 A.U. after 13 cycles
Convg = 0.7761D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000003326 -0.000046128 -0.000128067
2 6 -0.000051957 0.000073096 0.000087935
3 1 0.000058249 0.000018580 0.000027170
4 1 0.000013133 0.000008869 -0.000012552
5 1 -0.000034935 -0.000001704 -0.000043173
6 6 -0.000013510 -0.000058819 -0.000001166
7 6 0.000021312 -0.000047702 0.000030229
8 1 -0.000013811 -0.000012842 0.000035391
9 1 -0.000000676 0.000006120 -0.000001764
10 1 -0.000000349 0.000006224 -0.000001470
11 1 -0.000028432 -0.000017509 0.000022209
12 6 0.000135837 -0.000003826 -0.000008597
13 6 -0.000104871 0.000056205 0.000040229
14 1 -0.000034374 -0.000010989 -0.000056339
15 1 0.000042780 0.000023105 0.000026894
16 1 0.000008279 0.000007319 -0.000016929
-------------------------------------------------------------------
Cartesian Forces: Max 0.000135837 RMS 0.000044525
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000095674 RMS 0.000025455
Search for a saddle point.
Step number 19 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15 16 17
18 19
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.20127 0.00583 0.01283 0.01401 0.01715
Eigenvalues --- 0.01983 0.03282 0.04074 0.05261 0.06139
Eigenvalues --- 0.06177 0.06273 0.06422 0.06597 0.07261
Eigenvalues --- 0.07552 0.07850 0.08214 0.08281 0.08682
Eigenvalues --- 0.09746 0.10110 0.11177 0.14975 0.14993
Eigenvalues --- 0.15906 0.19251 0.21900 0.34416 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34496
Eigenvalues --- 0.34537 0.34598 0.35634 0.38515 0.40348
Eigenvalues --- 0.40708 0.467971000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R3 R12 R13
1 0.60585 -0.56830 -0.17884 -0.17884 0.17547
R1 A25 A6 D4 D39
1 0.17547 0.11683 0.11683 -0.09483 0.09483
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05318 0.17547 -0.00002 -0.20127
2 R2 0.00000 0.02050 0.00000 0.00583
3 R3 -0.05319 -0.17884 0.00008 0.01283
4 R4 0.00301 -0.00157 0.00000 0.01401
5 R5 0.00410 -0.00384 0.00000 0.01715
6 R6 -0.58299 -0.56830 0.00000 0.01983
7 R7 0.58288 0.60585 0.00005 0.03282
8 R8 -0.00410 -0.00707 0.00000 0.04074
9 R9 -0.00302 -0.00300 0.00000 0.05261
10 R10 -0.00302 -0.00300 -0.00001 0.06139
11 R11 -0.00410 -0.00707 0.00001 0.06177
12 R12 -0.05319 -0.17884 0.00000 0.06273
13 R13 0.05318 0.17547 0.00000 0.06422
14 R14 0.00000 0.02050 0.00000 0.06597
15 R15 0.00410 -0.00384 0.00000 0.07261
16 R16 0.00301 -0.00157 0.00002 0.07552
17 A1 -0.00678 0.00984 0.00000 0.07850
18 A2 -0.00001 -0.02726 0.00001 0.08214
19 A3 0.00678 0.01140 0.00000 0.08281
20 A4 -0.01456 -0.01640 0.00000 0.08682
21 A5 -0.04450 -0.04677 -0.00001 0.09746
22 A6 0.10995 0.11683 -0.00001 0.10110
23 A7 -0.02090 -0.01579 0.00010 0.11177
24 A8 0.00036 0.04996 0.00000 0.14975
25 A9 0.04303 -0.01300 0.00000 0.14993
26 A10 -0.10988 -0.08203 0.00000 0.15906
27 A11 0.04460 0.05751 0.00000 0.19251
28 A12 0.01455 -0.01556 0.00008 0.21900
29 A13 -0.04301 0.05109 0.00000 0.34416
30 A14 -0.00047 -0.06185 0.00000 0.34436
31 A15 0.02092 0.00341 0.00000 0.34436
32 A16 -0.00047 -0.06185 0.00001 0.34440
33 A17 -0.04301 0.05109 0.00000 0.34441
34 A18 -0.10988 -0.08203 0.00000 0.34441
35 A19 0.02092 0.00341 0.00001 0.34496
36 A20 0.01455 -0.01556 0.00001 0.34537
37 A21 0.04460 0.05751 0.00000 0.34598
38 A22 -0.00001 -0.02726 -0.00005 0.35634
39 A23 0.00678 0.01140 0.00000 0.38515
40 A24 -0.00678 0.00984 0.00000 0.40348
41 A25 0.10995 0.11683 0.00000 0.40708
42 A26 0.04303 -0.01300 -0.00017 0.46797
43 A27 0.00036 0.04996 0.000001000.00000
44 A28 -0.04450 -0.04677 0.000001000.00000
45 A29 -0.01456 -0.01640 0.000001000.00000
46 A30 -0.02090 -0.01579 0.000001000.00000
47 D1 -0.00716 -0.07943 0.000001000.00000
48 D2 0.16376 0.08793 0.000001000.00000
49 D3 0.05407 0.04427 0.000001000.00000
50 D4 -0.00582 -0.09483 0.000001000.00000
51 D5 0.16510 0.07253 0.000001000.00000
52 D6 0.05542 0.02887 0.000001000.00000
53 D7 0.05556 0.07152 0.000001000.00000
54 D8 0.16520 0.03816 0.000001000.00000
55 D9 -0.00569 -0.05601 0.000001000.00000
56 D10 0.05415 0.05580 0.000001000.00000
57 D11 0.16379 0.02244 0.000001000.00000
58 D12 -0.00710 -0.07173 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01295 -0.01044 0.000001000.00000
61 D15 -0.00324 -0.01682 0.000001000.00000
62 D16 0.00324 0.01682 0.000001000.00000
63 D17 0.01619 0.00638 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01295 0.01044 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01619 -0.00638 0.000001000.00000
68 D22 -0.00320 -0.04768 0.000001000.00000
69 D23 0.01299 -0.05219 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01619 0.00450 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01299 0.05219 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01619 -0.00450 0.000001000.00000
76 D30 0.00320 0.04768 0.000001000.00000
77 D31 -0.05556 -0.07152 0.000001000.00000
78 D32 -0.05415 -0.05580 0.000001000.00000
79 D33 0.00569 0.05601 0.000001000.00000
80 D34 0.00710 0.07173 0.000001000.00000
81 D35 -0.16520 -0.03816 0.000001000.00000
82 D36 -0.16379 -0.02244 0.000001000.00000
83 D37 -0.05542 -0.02887 0.000001000.00000
84 D38 -0.16510 -0.07253 0.000001000.00000
85 D39 0.00582 0.09483 0.000001000.00000
86 D40 -0.05407 -0.04427 0.000001000.00000
87 D41 -0.16376 -0.08793 0.000001000.00000
88 D42 0.00716 0.07943 0.000001000.00000
RFO step: Lambda0=2.275975186D-09 Lambda=-7.38504386D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00056004 RMS(Int)= 0.00000039
Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014
ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 15.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048
R2 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403
R3 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037
R4 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008
R5 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943
R6 4.04376 0.00004 0.00000 -0.00058 -0.00058 4.04318
R7 4.04395 0.00001 0.00000 -0.00058 -0.00058 4.04337
R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005
R10 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005
R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R12 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037
R13 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048
R14 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403
R15 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943
R16 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008
A1 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986
A2 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362
A3 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984
A4 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428
A5 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809
A6 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449
A7 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166
A8 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534
A9 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400
A10 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447
A11 2.08847 -0.00002 0.00000 -0.00041 -0.00042 2.08806
A12 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437
A13 1.76442 0.00000 0.00000 -0.00037 -0.00037 1.76404
A14 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530
A15 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161
A16 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530
A17 1.76442 0.00000 0.00000 -0.00037 -0.00037 1.76404
A18 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447
A19 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161
A20 2.07410 0.00002 0.00000 0.00027 0.00027 2.07437
A21 2.08847 -0.00002 0.00000 -0.00041 -0.00042 2.08806
A22 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362
A23 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984
A24 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986
A25 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449
A26 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400
A27 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534
A28 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809
A29 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428
A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166
D1 2.91299 0.00002 0.00000 0.00152 0.00152 2.91451
D2 0.30215 0.00005 0.00000 0.00236 0.00236 0.30451
D3 -1.63891 0.00001 0.00000 0.00165 0.00165 -1.63726
D4 -0.60094 -0.00001 0.00000 -0.00035 -0.00035 -0.60130
D5 3.07140 0.00002 0.00000 0.00048 0.00048 3.07188
D6 1.13035 -0.00002 0.00000 -0.00023 -0.00023 1.13012
D7 -1.13033 0.00002 0.00000 0.00023 0.00023 -1.13010
D8 -3.07272 0.00003 0.00000 0.00083 0.00083 -3.07189
D9 0.60044 0.00002 0.00000 0.00084 0.00084 0.60128
D10 1.63890 -0.00001 0.00000 -0.00162 -0.00162 1.63728
D11 -0.30349 0.00000 0.00000 -0.00102 -0.00102 -0.30451
D12 -2.91352 -0.00001 0.00000 -0.00101 -0.00101 -2.91453
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17056 0.00000 0.00000 0.00013 0.00013 2.17069
D15 -2.09684 0.00001 0.00000 0.00019 0.00019 -2.09665
D16 2.09684 -0.00001 0.00000 -0.00019 -0.00019 2.09665
D17 -2.01579 -0.00001 0.00000 -0.00006 -0.00006 -2.01585
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17056 0.00000 0.00000 -0.00013 -0.00013 -2.17069
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01579 0.00001 0.00000 0.00006 0.00006 2.01585
D22 2.09632 0.00002 0.00000 0.00041 0.00041 2.09673
D23 -2.17125 0.00003 0.00000 0.00058 0.00058 -2.17066
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01562 -0.00001 0.00000 -0.00017 -0.00017 -2.01579
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17125 -0.00003 0.00000 -0.00058 -0.00058 2.17066
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01562 0.00001 0.00000 0.00017 0.00017 2.01579
D30 -2.09632 -0.00002 0.00000 -0.00041 -0.00041 -2.09673
D31 1.13033 -0.00002 0.00000 -0.00023 -0.00023 1.13010
D32 -1.63890 0.00001 0.00000 0.00162 0.00162 -1.63728
D33 -0.60044 -0.00002 0.00000 -0.00084 -0.00084 -0.60128
D34 2.91352 0.00001 0.00000 0.00101 0.00101 2.91453
D35 3.07272 -0.00003 0.00000 -0.00083 -0.00083 3.07189
D36 0.30349 0.00000 0.00000 0.00102 0.00102 0.30451
D37 -1.13035 0.00002 0.00000 0.00023 0.00023 -1.13012
D38 -3.07140 -0.00002 0.00000 -0.00048 -0.00048 -3.07188
D39 0.60094 0.00001 0.00000 0.00035 0.00035 0.60130
D40 1.63891 -0.00001 0.00000 -0.00165 -0.00165 1.63726
D41 -0.30215 -0.00005 0.00000 -0.00236 -0.00236 -0.30451
D42 -2.91299 -0.00002 0.00000 -0.00152 -0.00152 -2.91451
Item Value Threshold Converged?
Maximum Force 0.000096 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 0.002239 0.001800 NO
RMS Displacement 0.000560 0.001200 YES
Predicted change in Energy=-3.680939D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395131 -1.552522 -0.021230
2 6 0 -0.651489 -2.714105 0.056230
3 1 0 -2.250651 -1.467003 0.626330
4 1 0 0.070491 -2.919542 -0.712278
5 1 0 -1.075097 -3.586072 0.518349
6 6 0 -0.864391 -0.384242 -0.532659
7 6 0 0.681878 0.109379 0.861444
8 1 0 -1.449946 0.515903 -0.518456
9 1 0 -0.155552 -0.445667 -1.337517
10 1 0 1.428761 0.060099 0.090886
11 1 0 0.394417 1.104687 1.144407
12 6 0 0.613431 -0.911321 1.789673
13 6 0 0.894708 -2.220506 1.450268
14 1 0 0.013172 -0.744314 2.667374
15 1 0 0.769127 -2.997334 2.181085
16 1 0 1.654795 -2.413778 0.716117
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381405 0.000000
3 H 1.076365 2.106561 0.000000
4 H 2.119985 1.074273 3.047858 0.000000
5 H 2.128119 1.073930 2.425705 1.808612 0.000000
6 C 1.381348 2.412546 2.106500 2.708138 3.376497
7 C 2.802677 3.224640 3.337661 3.467674 4.106219
8 H 2.128056 3.376500 2.425609 3.761858 4.247550
9 H 2.119976 2.708190 3.047829 2.561655 3.761907
10 H 3.253842 3.467686 4.019553 3.371681 4.443714
11 H 3.409098 4.106241 3.725369 4.443717 4.955264
12 C 2.779357 2.802655 3.140877 3.253843 3.409059
13 C 2.802655 2.139558 3.337653 2.417559 2.571648
14 H 3.140877 3.337653 3.132576 4.019571 3.725350
15 H 3.409059 2.571648 3.725350 2.977532 2.551953
16 H 3.253843 2.417559 4.019571 2.192289 2.977532
6 7 8 9 10
6 C 0.000000
7 C 2.139658 0.000000
8 H 1.073936 2.571781 0.000000
9 H 1.074254 2.417601 1.808572 0.000000
10 H 2.417601 1.074254 2.977584 2.192301 0.000000
11 H 2.571781 1.073936 2.552147 2.977584 1.808572
12 C 2.802677 1.381348 3.409098 3.253842 2.119976
13 C 3.224640 2.412546 4.106241 3.467686 2.708190
14 H 3.337661 2.106500 3.725369 4.019553 3.047829
15 H 4.106219 3.376497 4.955264 4.443714 3.761907
16 H 3.467674 2.708138 4.443717 3.371681 2.561655
11 12 13 14 15
11 H 0.000000
12 C 2.128056 0.000000
13 C 3.376500 1.381405 0.000000
14 H 2.425609 1.076365 2.106561 0.000000
15 H 4.247550 2.128119 1.073930 2.425705 0.000000
16 H 3.761858 2.119985 1.074273 3.047858 1.808612
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.413912 -0.000014 1.389679
2 6 0 0.178360 1.206284 1.069779
3 1 0 -1.475689 -0.000032 1.566288
4 1 0 1.249721 1.280805 1.096145
5 1 0 -0.340284 2.123790 1.275977
6 6 0 0.178360 -1.206262 1.069829
7 6 0 0.178360 -1.206262 -1.069829
8 1 0 -0.340290 -2.123760 1.276073
9 1 0 1.249698 -1.280849 1.096151
10 1 0 1.249698 -1.280849 -1.096151
11 1 0 -0.340290 -2.123760 -1.276073
12 6 0 -0.413912 -0.000014 -1.389679
13 6 0 0.178360 1.206284 -1.069779
14 1 0 -1.475689 -0.000032 -1.566288
15 1 0 -0.340284 2.123790 -1.275977
16 1 0 1.249721 1.280805 -1.096145
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5355526 3.7596479 2.3807476
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8497046586 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602802392 A.U. after 13 cycles
Convg = 0.6567D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000020332 -0.000001268 0.000064347
2 6 0.000033399 -0.000073713 -0.000014230
3 1 -0.000027062 -0.000010386 -0.000021950
4 1 -0.000012607 -0.000006881 0.000010264
5 1 0.000000646 -0.000007570 -0.000000814
6 6 -0.000016256 0.000079688 -0.000073834
7 6 0.000043683 0.000098823 -0.000019794
8 1 0.000005680 0.000007148 0.000002171
9 1 0.000000888 0.000001603 0.000001910
10 1 -0.000002372 0.000000562 -0.000001030
11 1 -0.000004681 0.000003840 -0.000007170
12 6 -0.000059270 -0.000013698 0.000029241
13 6 0.000036493 -0.000072725 -0.000011440
14 1 0.000025338 0.000006342 0.000025294
15 1 0.000003262 -0.000006735 0.000001544
16 1 -0.000006811 -0.000005030 0.000015490
-------------------------------------------------------------------
Cartesian Forces: Max 0.000098823 RMS 0.000032378
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000104896 RMS 0.000022412
Search for a saddle point.
Step number 20 out of a maximum of 98
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 9 10 11 12
13 14 15 16 17
18 19 20
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.20009 0.00583 0.01401 0.01487 0.01682
Eigenvalues --- 0.01985 0.03068 0.04075 0.05262 0.06109
Eigenvalues --- 0.06272 0.06371 0.06423 0.06597 0.07253
Eigenvalues --- 0.07516 0.07850 0.08201 0.08280 0.08682
Eigenvalues --- 0.09566 0.09774 0.10221 0.14967 0.14984
Eigenvalues --- 0.15907 0.19254 0.21492 0.34417 0.34436
Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34498
Eigenvalues --- 0.34540 0.34598 0.35493 0.38515 0.40339
Eigenvalues --- 0.40709 0.468211000.000001000.000001000.00000
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 --- 1000.000001000.000001000.000001000.000001000.00000
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
Eigenvectors required to have negative eigenvalues:
R7 R6 R12 R3 R13
1 0.60240 -0.57298 -0.17906 -0.17906 0.17588
R1 A25 A6 D4 D39
1 0.17588 0.11690 0.11690 -0.09766 0.09766
QST in optimization variable space.
Tangent TS vect // Eig F Eigenval
1 R1 0.05318 0.17588 0.00001 -0.20009
2 R2 0.00000 0.02053 0.00000 0.00583
3 R3 -0.05318 -0.17906 0.00000 0.01401
4 R4 0.00301 -0.00120 0.00004 0.01487
5 R5 0.00410 -0.00378 0.00000 0.01682
6 R6 -0.58293 -0.57298 0.00000 0.01985
7 R7 0.58295 0.60240 0.00000 0.03068
8 R8 -0.00410 -0.00699 0.00000 0.04075
9 R9 -0.00301 -0.00267 0.00000 0.05262
10 R10 -0.00301 -0.00267 0.00000 0.06109
11 R11 -0.00410 -0.00699 0.00000 0.06272
12 R12 -0.05318 -0.17906 0.00000 0.06371
13 R13 0.05318 0.17588 0.00000 0.06423
14 R14 0.00000 0.02053 0.00000 0.06597
15 R15 0.00410 -0.00378 0.00000 0.07253
16 R16 0.00301 -0.00120 0.00003 0.07516
17 A1 -0.00676 0.00990 0.00000 0.07850
18 A2 0.00000 -0.02815 0.00001 0.08201
19 A3 0.00676 0.01136 0.00000 0.08280
20 A4 -0.01459 -0.01686 0.00000 0.08682
21 A5 -0.04457 -0.04718 -0.00001 0.09566
22 A6 0.10992 0.11690 0.00001 0.09774
23 A7 -0.02093 -0.01577 0.00002 0.10221
24 A8 0.00041 0.05296 0.00000 0.14967
25 A9 0.04305 -0.01450 -0.00001 0.14984
26 A10 -0.10993 -0.08215 0.00000 0.15907
27 A11 0.04457 0.05643 0.00000 0.19254
28 A12 0.01459 -0.01550 0.00001 0.21492
29 A13 -0.04305 0.04996 0.00000 0.34417
30 A14 -0.00039 -0.05734 0.00000 0.34436
31 A15 0.02093 0.00293 0.00000 0.34436
32 A16 -0.00039 -0.05734 -0.00001 0.34440
33 A17 -0.04305 0.04996 0.00000 0.34441
34 A18 -0.10993 -0.08215 0.00000 0.34441
35 A19 0.02093 0.00293 -0.00001 0.34498
36 A20 0.01459 -0.01550 -0.00001 0.34540
37 A21 0.04457 0.05643 0.00000 0.34598
38 A22 0.00000 -0.02815 0.00002 0.35493
39 A23 0.00676 0.01136 0.00000 0.38515
40 A24 -0.00676 0.00990 0.00004 0.40339
41 A25 0.10992 0.11690 0.00000 0.40709
42 A26 0.04305 -0.01450 0.00020 0.46821
43 A27 0.00041 0.05296 0.000001000.00000
44 A28 -0.04457 -0.04718 0.000001000.00000
45 A29 -0.01459 -0.01686 0.000001000.00000
46 A30 -0.02093 -0.01577 0.000001000.00000
47 D1 -0.00713 -0.07977 0.000001000.00000
48 D2 0.16376 0.08899 0.000001000.00000
49 D3 0.05411 0.04736 0.000001000.00000
50 D4 -0.00575 -0.09766 0.000001000.00000
51 D5 0.16514 0.07109 0.000001000.00000
52 D6 0.05549 0.02946 0.000001000.00000
53 D7 0.05547 0.07101 0.000001000.00000
54 D8 0.16512 0.03964 0.000001000.00000
55 D9 -0.00577 -0.05128 0.000001000.00000
56 D10 0.05410 0.05281 0.000001000.00000
57 D11 0.16375 0.02145 0.000001000.00000
58 D12 -0.00714 -0.06948 0.000001000.00000
59 D13 0.00000 0.00000 0.000001000.00000
60 D14 0.01297 -0.01142 0.000001000.00000
61 D15 -0.00323 -0.01724 0.000001000.00000
62 D16 0.00323 0.01724 0.000001000.00000
63 D17 0.01620 0.00583 0.000001000.00000
64 D18 0.00000 0.00000 0.000001000.00000
65 D19 -0.01297 0.01142 0.000001000.00000
66 D20 0.00000 0.00000 0.000001000.00000
67 D21 -0.01620 -0.00583 0.000001000.00000
68 D22 -0.00322 -0.04642 0.000001000.00000
69 D23 0.01298 -0.05049 0.000001000.00000
70 D24 0.00000 0.00000 0.000001000.00000
71 D25 -0.01620 0.00407 0.000001000.00000
72 D26 0.00000 0.00000 0.000001000.00000
73 D27 -0.01298 0.05049 0.000001000.00000
74 D28 0.00000 0.00000 0.000001000.00000
75 D29 0.01620 -0.00407 0.000001000.00000
76 D30 0.00322 0.04642 0.000001000.00000
77 D31 -0.05547 -0.07101 0.000001000.00000
78 D32 -0.05410 -0.05281 0.000001000.00000
79 D33 0.00577 0.05128 0.000001000.00000
80 D34 0.00714 0.06948 0.000001000.00000
81 D35 -0.16512 -0.03964 0.000001000.00000
82 D36 -0.16375 -0.02145 0.000001000.00000
83 D37 -0.05549 -0.02946 0.000001000.00000
84 D38 -0.16514 -0.07109 0.000001000.00000
85 D39 0.00575 0.09766 0.000001000.00000
86 D40 -0.05411 -0.04736 0.000001000.00000
87 D41 -0.16376 -0.08899 0.000001000.00000
88 D42 0.00713 0.07977 0.000001000.00000
RFO step: Lambda0=3.873723009D-10 Lambda=-1.93936496D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00025643 RMS(Int)= 0.00000006
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002
ClnCor: largest displacement from symmetrization is 9.54D-09 for atom 10.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059
R2 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405
R3 2.61037 0.00010 0.00000 0.00015 0.00015 2.61052
R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004
R5 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944
R6 4.04318 0.00001 0.00000 0.00065 0.00065 4.04383
R7 4.04337 0.00003 0.00000 0.00070 0.00070 4.04406
R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004
R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004
R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R12 2.61037 0.00010 0.00000 0.00015 0.00015 2.61052
R13 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059
R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405
R15 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944
R16 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004
A1 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988
A2 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378
A3 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990
A4 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436
A5 2.08809 0.00000 0.00000 0.00003 0.00003 2.08811
A6 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444
A7 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165
A8 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519
A9 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401
A10 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440
A11 2.08806 0.00001 0.00000 0.00006 0.00006 2.08811
A12 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443
A13 1.76404 0.00000 0.00000 -0.00002 -0.00002 1.76403
A14 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509
A15 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164
A16 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509
A17 1.76404 0.00000 0.00000 -0.00002 -0.00002 1.76403
A18 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440
A19 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164
A20 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443
A21 2.08806 0.00001 0.00000 0.00006 0.00006 2.08811
A22 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378
A23 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990
A24 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988
A25 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444
A26 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401
A27 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519
A28 2.08809 0.00000 0.00000 0.00003 0.00003 2.08811
A29 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436
A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165
D1 2.91451 -0.00001 0.00000 -0.00050 -0.00050 2.91402
D2 0.30451 -0.00001 0.00000 -0.00070 -0.00070 0.30380
D3 -1.63726 -0.00001 0.00000 -0.00068 -0.00068 -1.63794
D4 -0.60130 0.00000 0.00000 0.00023 0.00023 -0.60106
D5 3.07188 0.00000 0.00000 0.00003 0.00003 3.07191
D6 1.13012 0.00000 0.00000 0.00004 0.00004 1.13016
D7 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13014
D8 -3.07189 0.00000 0.00000 0.00000 0.00000 -3.07189
D9 0.60128 -0.00001 0.00000 -0.00031 -0.00031 0.60097
D10 1.63728 0.00002 0.00000 0.00068 0.00068 1.63796
D11 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379
D12 -2.91453 0.00001 0.00000 0.00042 0.00042 -2.91412
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070
D15 -2.09665 0.00000 0.00000 -0.00003 -0.00003 -2.09668
D16 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668
D17 -2.01585 0.00000 0.00000 0.00004 0.00004 -2.01580
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01585 0.00000 0.00000 -0.00004 -0.00004 2.01580
D22 2.09673 0.00000 0.00000 0.00000 0.00000 2.09673
D23 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17069
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01579 0.00000 0.00000 0.00002 0.00002 -2.01577
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17066 0.00000 0.00000 0.00003 0.00003 2.17069
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577
D30 -2.09673 0.00000 0.00000 0.00000 0.00000 -2.09673
D31 1.13010 0.00000 0.00000 0.00004 0.00004 1.13014
D32 -1.63728 -0.00002 0.00000 -0.00068 -0.00068 -1.63796
D33 -0.60128 0.00001 0.00000 0.00031 0.00031 -0.60097
D34 2.91453 -0.00001 0.00000 -0.00042 -0.00042 2.91412
D35 3.07189 0.00000 0.00000 0.00000 0.00000 3.07189
D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379
D37 -1.13012 0.00000 0.00000 -0.00004 -0.00004 -1.13016
D38 -3.07188 0.00000 0.00000 -0.00003 -0.00003 -3.07191
D39 0.60130 0.00000 0.00000 -0.00023 -0.00023 0.60106
D40 1.63726 0.00001 0.00000 0.00068 0.00068 1.63794
D41 -0.30451 0.00001 0.00000 0.00070 0.00070 -0.30380
D42 -2.91451 0.00001 0.00000 0.00050 0.00050 -2.91402
Item Value Threshold Converged?
Maximum Force 0.000105 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.001155 0.001800 YES
RMS Displacement 0.000256 0.001200 YES
Predicted change in Energy=-9.677478D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition TS Reactant Product Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 !
! R2 R(1,3) 1.0764 1.0919 1.0919 -DE/DX = 0.0 !
! R3 R(1,6) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 !
! R4 R(2,4) 1.0743 1.0885 1.098 -DE/DX = 0.0 !
! R5 R(2,5) 1.0739 1.0868 1.0997 -DE/DX = 0.0 !
! R6 R(2,13) 2.1396 3.362 1.5481 -DE/DX = 0.0 !
! R7 R(6,7) 2.1397 1.5481 3.362 -DE/DX = 0.0 !
! R8 R(6,8) 1.0739 1.0997 1.0868 -DE/DX = 0.0 !
! R9 R(6,9) 1.0743 1.098 1.0885 -DE/DX = 0.0 !
! R10 R(7,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 !
! R11 R(7,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 !
! R12 R(7,12) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 !
! R13 R(12,13) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 !
! R14 R(12,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 !
! R15 R(13,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 !
! R16 R(13,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 !
! A1 A(2,1,3) 117.4482 118.9815 115.7271 -DE/DX = 0.0 !
! A2 A(2,1,6) 121.6747 125.2867 125.2867 -DE/DX = 0.0 !
! A3 A(3,1,6) 117.4472 115.7271 118.9815 -DE/DX = 0.0 !
! A4 A(1,2,4) 118.8473 121.6516 113.0432 -DE/DX = 0.0 !
! A5 A(1,2,5) 119.6385 121.8701 112.9112 -DE/DX = 0.0 !
! A6 A(1,2,13) 103.3899 61.0378 100.0 -DE/DX = 0.0 !
! A7 A(4,2,5) 114.6865 116.4778 106.6601 -DE/DX = 0.0 !
! A8 A(4,2,13) 91.4063 111.956 112.9151 -DE/DX = 0.0 !
! A9 A(5,2,13) 101.0697 98.0317 111.4155 -DE/DX = 0.0 !
! A10 A(1,6,7) 103.3883 100.0 61.0378 -DE/DX = 0.0 !
! A11 A(1,6,8) 119.6368 112.9112 121.8701 -DE/DX = 0.0 !
! A12 A(1,6,9) 118.8525 113.0432 121.6516 -DE/DX = 0.0 !
! A13 A(7,6,8) 101.0722 111.4155 98.0317 -DE/DX = 0.0 !
! A14 A(7,6,9) 91.404 112.9151 111.956 -DE/DX = 0.0 !
! A15 A(8,6,9) 114.6837 106.6601 116.4778 -DE/DX = 0.0 !
! A16 A(6,7,10) 91.404 112.9151 111.956 -DE/DX = 0.0 !
! A17 A(6,7,11) 101.0722 111.4155 98.0317 -DE/DX = 0.0 !
! A18 A(6,7,12) 103.3883 100.0 61.0378 -DE/DX = 0.0 !
! A19 A(10,7,11) 114.6837 106.6601 116.4778 -DE/DX = 0.0 !
! A20 A(10,7,12) 118.8525 113.0432 121.6516 -DE/DX = 0.0 !
! A21 A(11,7,12) 119.6368 112.9112 121.8701 -DE/DX = 0.0 !
! A22 A(7,12,13) 121.6747 125.2867 125.2867 -DE/DX = 0.0 !
! A23 A(7,12,14) 117.4472 115.7271 118.9815 -DE/DX = 0.0 !
! A24 A(13,12,14) 117.4482 118.9815 115.7271 -DE/DX = 0.0 !
! A25 A(2,13,12) 103.3899 61.0378 100.0 -DE/DX = 0.0 !
! A26 A(2,13,15) 101.0697 98.0317 111.4155 -DE/DX = 0.0 !
! A27 A(2,13,16) 91.4063 111.956 112.9151 -DE/DX = 0.0 !
! A28 A(12,13,15) 119.6385 121.8701 112.9112 -DE/DX = 0.0 !
! A29 A(12,13,16) 118.8473 121.6516 113.0432 -DE/DX = 0.0 !
! A30 A(15,13,16) 114.6865 116.4778 106.6601 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 166.9894 -179.8938 179.016 -DE/DX = 0.0 !
! D2 D(3,1,2,5) 17.447 0.3843 57.8168 -DE/DX = 0.0 !
! D3 D(3,1,2,13) -93.808 -80.6381 -60.6754 -DE/DX = 0.0 !
! D4 D(6,1,2,4) -34.4517 -0.714 -1.7805 -DE/DX = 0.0 !
! D5 D(6,1,2,5) 176.0059 179.564 -122.9796 -DE/DX = 0.0 !
! D6 D(6,1,2,13) 64.7509 98.5416 118.5281 -DE/DX = 0.0 !
! D7 D(2,1,6,7) -64.7501 -118.5281 -98.5416 -DE/DX = 0.0 !
! D8 D(2,1,6,8) -176.0063 122.9796 -179.564 -DE/DX = 0.0 !
! D9 D(2,1,6,9) 34.4505 1.7805 0.714 -DE/DX = 0.0 !
! D10 D(3,1,6,7) 93.809 60.6754 80.6381 -DE/DX = 0.0 !
! D11 D(3,1,6,8) -17.4471 -57.8168 -0.3843 -DE/DX = 0.0 !
! D12 D(3,1,6,9) -166.9903 -179.016 179.8938 -DE/DX = 0.0 !
! D13 D(1,2,13,12) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D14 D(1,2,13,15) 124.3713 122.0966 119.5895 -DE/DX = 0.0 !
! D15 D(1,2,13,16) -120.1292 -115.0587 -120.4014 -DE/DX = 0.0 !
! D16 D(4,2,13,12) 120.1292 115.0587 120.4014 -DE/DX = 0.0 !
! D17 D(4,2,13,15) -115.4995 -122.8446 -120.009 -DE/DX = 0.0 !
! D18 D(4,2,13,16) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D19 D(5,2,13,12) -124.3713 -122.0966 -119.5895 -DE/DX = 0.0 !
! D20 D(5,2,13,15) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D21 D(5,2,13,16) 115.4995 122.8446 120.009 -DE/DX = 0.0 !
! D22 D(1,6,7,10) 120.1338 120.4014 115.0587 -DE/DX = 0.0 !
! D23 D(1,6,7,11) -124.3699 -119.5895 -122.0966 -DE/DX = 0.0 !
! D24 D(1,6,7,12) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D25 D(8,6,7,10) -115.4964 -120.009 -122.8446 -DE/DX = 0.0 !
! D26 D(8,6,7,11) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D27 D(8,6,7,12) 124.3699 119.5895 122.0966 -DE/DX = 0.0 !
! D28 D(9,6,7,10) 0.0 0.0 0.0 -DE/DX = 0.0 !
! D29 D(9,6,7,11) 115.4964 120.009 122.8446 -DE/DX = 0.0 !
! D30 D(9,6,7,12) -120.1338 -120.4014 -115.0587 -DE/DX = 0.0 !
! D31 D(6,7,12,13) 64.7501 118.5281 98.5416 -DE/DX = 0.0 !
! D32 D(6,7,12,14) -93.809 -60.6754 -80.6381 -DE/DX = 0.0 !
! D33 D(10,7,12,13) -34.4505 -1.7805 -0.714 -DE/DX = 0.0 !
! D34 D(10,7,12,14) 166.9903 179.016 -179.8938 -DE/DX = 0.0 !
! D35 D(11,7,12,13) 176.0063 -122.9796 179.564 -DE/DX = 0.0 !
! D36 D(11,7,12,14) 17.4471 57.8168 0.3843 -DE/DX = 0.0 !
! D37 D(7,12,13,2) -64.7509 -98.5416 -118.5281 -DE/DX = 0.0 !
! D38 D(7,12,13,15) -176.0059 -179.564 122.9796 -DE/DX = 0.0 !
! D39 D(7,12,13,16) 34.4517 0.714 1.7805 -DE/DX = 0.0 !
! D40 D(14,12,13,2) 93.808 80.6381 60.6754 -DE/DX = 0.0 !
! D41 D(14,12,13,15) -17.447 -0.3843 -57.8168 -DE/DX = 0.0 !
! D42 D(14,12,13,16) -166.9894 179.8938 -179.016 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395131 -1.552522 -0.021230
2 6 0 -0.651489 -2.714105 0.056230
3 1 0 -2.250651 -1.467003 0.626330
4 1 0 0.070491 -2.919542 -0.712278
5 1 0 -1.075097 -3.586072 0.518349
6 6 0 -0.864391 -0.384242 -0.532659
7 6 0 0.681878 0.109379 0.861444
8 1 0 -1.449946 0.515903 -0.518456
9 1 0 -0.155552 -0.445667 -1.337517
10 1 0 1.428761 0.060099 0.090886
11 1 0 0.394417 1.104687 1.144407
12 6 0 0.613431 -0.911321 1.789673
13 6 0 0.894708 -2.220506 1.450268
14 1 0 0.013172 -0.744314 2.667374
15 1 0 0.769127 -2.997334 2.181085
16 1 0 1.654795 -2.413778 0.716117
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381405 0.000000
3 H 1.076365 2.106561 0.000000
4 H 2.119985 1.074273 3.047858 0.000000
5 H 2.128119 1.073930 2.425705 1.808612 0.000000
6 C 1.381348 2.412546 2.106500 2.708138 3.376497
7 C 2.802677 3.224640 3.337661 3.467674 4.106219
8 H 2.128056 3.376500 2.425609 3.761858 4.247550
9 H 2.119976 2.708190 3.047829 2.561655 3.761907
10 H 3.253842 3.467686 4.019553 3.371681 4.443714
11 H 3.409098 4.106241 3.725369 4.443717 4.955264
12 C 2.779357 2.802655 3.140877 3.253843 3.409059
13 C 2.802655 2.139558 3.337653 2.417559 2.571648
14 H 3.140877 3.337653 3.132576 4.019571 3.725350
15 H 3.409059 2.571648 3.725350 2.977532 2.551953
16 H 3.253843 2.417559 4.019571 2.192289 2.977532
6 7 8 9 10
6 C 0.000000
7 C 2.139658 0.000000
8 H 1.073936 2.571781 0.000000
9 H 1.074254 2.417601 1.808572 0.000000
10 H 2.417601 1.074254 2.977584 2.192301 0.000000
11 H 2.571781 1.073936 2.552147 2.977584 1.808572
12 C 2.802677 1.381348 3.409098 3.253842 2.119976
13 C 3.224640 2.412546 4.106241 3.467686 2.708190
14 H 3.337661 2.106500 3.725369 4.019553 3.047829
15 H 4.106219 3.376497 4.955264 4.443714 3.761907
16 H 3.467674 2.708138 4.443717 3.371681 2.561655
11 12 13 14 15
11 H 0.000000
12 C 2.128056 0.000000
13 C 3.376500 1.381405 0.000000
14 H 2.425609 1.076365 2.106561 0.000000
15 H 4.247550 2.128119 1.073930 2.425705 0.000000
16 H 3.761858 2.119985 1.074273 3.047858 1.808612
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.413912 -0.000014 1.389679
2 6 0 0.178360 1.206284 1.069779
3 1 0 -1.475689 -0.000032 1.566288
4 1 0 1.249721 1.280805 1.096145
5 1 0 -0.340284 2.123790 1.275977
6 6 0 0.178360 -1.206262 1.069829
7 6 0 0.178360 -1.206262 -1.069829
8 1 0 -0.340290 -2.123760 1.276073
9 1 0 1.249698 -1.280849 1.096151
10 1 0 1.249698 -1.280849 -1.096151
11 1 0 -0.340290 -2.123760 -1.276073
12 6 0 -0.413912 -0.000014 -1.389679
13 6 0 0.178360 1.206284 -1.069779
14 1 0 -1.475689 -0.000032 -1.566288
15 1 0 -0.340284 2.123790 -1.275977
16 1 0 1.249721 1.280805 -1.096145
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5355526 3.7596479 2.3807476
**********************************************************************
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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177
Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853
Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205
Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528
Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214
Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577
Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689
Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552
Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819
Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07042
Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651
Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652
Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340
Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602
Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63487
Alpha virt. eigenvalues -- 2.69610
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.282087 0.439181 0.407769 -0.054313 -0.044227 0.439250
2 C 0.439181 5.342340 -0.043486 0.395185 0.392464 -0.105875
3 H 0.407769 -0.043486 0.469796 0.002375 -0.002371 -0.043492
4 H -0.054313 0.395185 0.002375 0.477446 -0.023479 0.000907
5 H -0.044227 0.392464 -0.002371 -0.023479 0.468330 0.003250
6 C 0.439250 -0.105875 -0.043492 0.000907 0.003250 5.342328
7 C -0.033025 -0.020030 0.000476 0.000333 0.000121 0.081117
8 H -0.044234 0.003250 -0.002373 -0.000029 -0.000059 0.392469
9 H -0.054309 0.000906 0.002375 0.001747 -0.000029 0.395190
10 H -0.000075 0.000333 -0.000006 -0.000069 -0.000004 -0.016290
11 H 0.000417 0.000121 -0.000007 -0.000004 -0.000001 -0.009505
12 C -0.086102 -0.033029 -0.000292 -0.000074 0.000417 -0.033025
13 C -0.033029 0.081206 0.000476 -0.016295 -0.009512 -0.020030
14 H -0.000292 0.000476 0.000042 -0.000006 -0.000007 0.000476
15 H 0.000417 -0.009512 -0.000007 0.000227 -0.000082 0.000121
16 H -0.000074 -0.016295 -0.000006 -0.001576 0.000227 0.000333
7 8 9 10 11 12
1 C -0.033025 -0.044234 -0.054309 -0.000075 0.000417 -0.086102
2 C -0.020030 0.003250 0.000906 0.000333 0.000121 -0.033029
3 H 0.000476 -0.002373 0.002375 -0.000006 -0.000007 -0.000292
4 H 0.000333 -0.000029 0.001747 -0.000069 -0.000004 -0.000074
5 H 0.000121 -0.000059 -0.000029 -0.000004 -0.000001 0.000417
6 C 0.081117 0.392469 0.395190 -0.016290 -0.009505 -0.033025
7 C 5.342328 -0.009505 -0.016290 0.395190 0.392469 0.439250
8 H -0.009505 0.468340 -0.023484 0.000227 -0.000082 0.000417
9 H -0.016290 -0.023484 0.477439 -0.001576 0.000227 -0.000075
10 H 0.395190 0.000227 -0.001576 0.477439 -0.023484 -0.054309
11 H 0.392469 -0.000082 0.000227 -0.023484 0.468340 -0.044234
12 C 0.439250 0.000417 -0.000075 -0.054309 -0.044234 5.282087
13 C -0.105875 0.000121 0.000333 0.000906 0.003250 0.439181
14 H -0.043492 -0.000007 -0.000006 0.002375 -0.002373 0.407769
15 H 0.003250 -0.000001 -0.000004 -0.000029 -0.000059 -0.044227
16 H 0.000907 -0.000004 -0.000069 0.001747 -0.000029 -0.054313
13 14 15 16
1 C -0.033029 -0.000292 0.000417 -0.000074
2 C 0.081206 0.000476 -0.009512 -0.016295
3 H 0.000476 0.000042 -0.000007 -0.000006
4 H -0.016295 -0.000006 0.000227 -0.001576
5 H -0.009512 -0.000007 -0.000082 0.000227
6 C -0.020030 0.000476 0.000121 0.000333
7 C -0.105875 -0.043492 0.003250 0.000907
8 H 0.000121 -0.000007 -0.000001 -0.000004
9 H 0.000333 -0.000006 -0.000004 -0.000069
10 H 0.000906 0.002375 -0.000029 0.001747
11 H 0.003250 -0.002373 -0.000059 -0.000029
12 C 0.439181 0.407769 -0.044227 -0.054313
13 C 5.342340 -0.043486 0.392464 0.395185
14 H -0.043486 0.469796 -0.002371 0.002375
15 H 0.392464 -0.002371 0.468330 -0.023479
16 H 0.395185 0.002375 -0.023479 0.477446
Mulliken atomic charges:
1
1 C -0.219441
2 C -0.427236
3 H 0.208731
4 H 0.217626
5 H 0.214962
6 C -0.427224
7 C -0.427224
8 H 0.214955
9 H 0.217626
10 H 0.217626
11 H 0.214955
12 C -0.219441
13 C -0.427236
14 H 0.208731
15 H 0.214962
16 H 0.217626
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.010710
2 C 0.005353
6 C 0.005357
7 C 0.005357
12 C -0.010710
13 C 0.005353
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 587.6967
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.1429 YY= -35.7158 ZZ= -44.8265
XY= -0.0003 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.7522 YY= 3.1792 ZZ= -5.9314
XY= -0.0003 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218
XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2398 YZZ= -0.0004
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -89.1442 YYYY= -307.7334 ZZZZ= -435.0843 XXXY= -0.0008
XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9902 YYZZ= -116.4515
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002
N-N= 2.288497046586D+02 E-N=-9.960458455061D+02 KE= 2.312148452851D+02
Symmetry A' KE= 1.154371074929D+02
Symmetry A" KE= 1.157777377922D+02
1\1\GINC-CX1-15-37-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\07-Mar-2013\0\\#
opt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-
1.3951310835,-1.5525222037,-0.0212297772\C,-0.6514885393,-2.7141049224
,0.0562299461\H,-2.2506505722,-1.4670025124,0.6263299288\H,0.070490745
4,-2.9195416816,-0.7122783638\H,-1.0750968789,-3.5860722012,0.51834877
22\C,-0.8643912199,-0.3842420466,-0.5326594064\C,0.6818779215,0.109379
478,0.8614440181\H,-1.4499458577,0.5159033093,-0.5184560492\H,-0.15555
20072,-0.4456671948,-1.3375172102\H,1.4287611217,0.0600992602,0.090886
3576\H,0.3944174933,1.1046866102,1.1444066405\C,0.6134306175,-0.911321
2235,1.7896727822\C,0.8947082942,-2.2205064809,1.4502681784\H,0.013172
3275,-0.7443135049,2.6673738663\H,0.7691265383,-2.9973335719,2.1810852
988\H,1.6547951913,-2.4137779985,0.7161173756\\Version=EM64L-G09RevC.0
1\State=1-A'\HF=-231.6028024\RMSD=6.567e-09\RMSF=3.238e-05\Dipole=0.04
27323,-0.007424,-0.0447678\Quadrupole=-1.3230658,1.9986339,-0.6755681,
-1.1032736,-3.0330863,-1.045417\PG=CS [X(C6H10)]\\@
AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART.
-- FAUST Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 16:56:58 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3951310835,-1.5525222037,-0.0212297772 C,0,-0.6514885393,-2.7141049224,0.0562299461 H,0,-2.2506505722,-1.4670025124,0.6263299288 H,0,0.0704907454,-2.9195416816,-0.7122783638 H,0,-1.0750968789,-3.5860722012,0.5183487722 C,0,-0.8643912199,-0.3842420466,-0.5326594064 C,0,0.6818779215,0.109379478,0.8614440181 H,0,-1.4499458577,0.5159033093,-0.5184560492 H,0,-0.1555520072,-0.4456671948,-1.3375172102 H,0,1.4287611217,0.0600992602,0.0908863576 H,0,0.3944174933,1.1046866102,1.1444066405 C,0,0.6134306175,-0.9113212235,1.7896727822 C,0,0.8947082942,-2.2205064809,1.4502681784 H,0,0.0131723275,-0.7443135049,2.6673738663 H,0,0.7691265383,-2.9973335719,2.1810852988 H,0,1.6547951913,-2.4137779985,0.7161173756 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.0764 calculate D2E/DX2 analytically !
! R3 R(1,6) 1.3813 calculate D2E/DX2 analytically !
! R4 R(2,4) 1.0743 calculate D2E/DX2 analytically !
! R5 R(2,5) 1.0739 calculate D2E/DX2 analytically !
! R6 R(2,13) 2.1396 calculate D2E/DX2 analytically !
! R7 R(6,7) 2.1397 calculate D2E/DX2 analytically !
! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically !
! R9 R(6,9) 1.0743 calculate D2E/DX2 analytically !
! R10 R(7,10) 1.0743 calculate D2E/DX2 analytically !
! R11 R(7,11) 1.0739 calculate D2E/DX2 analytically !
! R12 R(7,12) 1.3813 calculate D2E/DX2 analytically !
! R13 R(12,13) 1.3814 calculate D2E/DX2 analytically !
! R14 R(12,14) 1.0764 calculate D2E/DX2 analytically !
! R15 R(13,15) 1.0739 calculate D2E/DX2 analytically !
! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 117.4482 calculate D2E/DX2 analytically !
! A2 A(2,1,6) 121.6747 calculate D2E/DX2 analytically !
! A3 A(3,1,6) 117.4472 calculate D2E/DX2 analytically !
! A4 A(1,2,4) 118.8473 calculate D2E/DX2 analytically !
! A5 A(1,2,5) 119.6385 calculate D2E/DX2 analytically !
! A6 A(1,2,13) 103.3899 calculate D2E/DX2 analytically !
! A7 A(4,2,5) 114.6865 calculate D2E/DX2 analytically !
! A8 A(4,2,13) 91.4063 calculate D2E/DX2 analytically !
! A9 A(5,2,13) 101.0697 calculate D2E/DX2 analytically !
! A10 A(1,6,7) 103.3883 calculate D2E/DX2 analytically !
! A11 A(1,6,8) 119.6368 calculate D2E/DX2 analytically !
! A12 A(1,6,9) 118.8525 calculate D2E/DX2 analytically !
! A13 A(7,6,8) 101.0722 calculate D2E/DX2 analytically !
! A14 A(7,6,9) 91.404 calculate D2E/DX2 analytically !
! A15 A(8,6,9) 114.6837 calculate D2E/DX2 analytically !
! A16 A(6,7,10) 91.404 calculate D2E/DX2 analytically !
! A17 A(6,7,11) 101.0722 calculate D2E/DX2 analytically !
! A18 A(6,7,12) 103.3883 calculate D2E/DX2 analytically !
! A19 A(10,7,11) 114.6837 calculate D2E/DX2 analytically !
! A20 A(10,7,12) 118.8525 calculate D2E/DX2 analytically !
! A21 A(11,7,12) 119.6368 calculate D2E/DX2 analytically !
! A22 A(7,12,13) 121.6747 calculate D2E/DX2 analytically !
! A23 A(7,12,14) 117.4472 calculate D2E/DX2 analytically !
! A24 A(13,12,14) 117.4482 calculate D2E/DX2 analytically !
! A25 A(2,13,12) 103.3899 calculate D2E/DX2 analytically !
! A26 A(2,13,15) 101.0697 calculate D2E/DX2 analytically !
! A27 A(2,13,16) 91.4063 calculate D2E/DX2 analytically !
! A28 A(12,13,15) 119.6385 calculate D2E/DX2 analytically !
! A29 A(12,13,16) 118.8473 calculate D2E/DX2 analytically !
! A30 A(15,13,16) 114.6865 calculate D2E/DX2 analytically !
! D1 D(3,1,2,4) 166.9894 calculate D2E/DX2 analytically !
! D2 D(3,1,2,5) 17.447 calculate D2E/DX2 analytically !
! D3 D(3,1,2,13) -93.808 calculate D2E/DX2 analytically !
! D4 D(6,1,2,4) -34.4517 calculate D2E/DX2 analytically !
! D5 D(6,1,2,5) 176.0059 calculate D2E/DX2 analytically !
! D6 D(6,1,2,13) 64.7509 calculate D2E/DX2 analytically !
! D7 D(2,1,6,7) -64.7501 calculate D2E/DX2 analytically !
! D8 D(2,1,6,8) -176.0063 calculate D2E/DX2 analytically !
! D9 D(2,1,6,9) 34.4505 calculate D2E/DX2 analytically !
! D10 D(3,1,6,7) 93.809 calculate D2E/DX2 analytically !
! D11 D(3,1,6,8) -17.4471 calculate D2E/DX2 analytically !
! D12 D(3,1,6,9) -166.9903 calculate D2E/DX2 analytically !
! D13 D(1,2,13,12) 0.0 calculate D2E/DX2 analytically !
! D14 D(1,2,13,15) 124.3713 calculate D2E/DX2 analytically !
! D15 D(1,2,13,16) -120.1292 calculate D2E/DX2 analytically !
! D16 D(4,2,13,12) 120.1292 calculate D2E/DX2 analytically !
! D17 D(4,2,13,15) -115.4995 calculate D2E/DX2 analytically !
! D18 D(4,2,13,16) 0.0 calculate D2E/DX2 analytically !
! D19 D(5,2,13,12) -124.3713 calculate D2E/DX2 analytically !
! D20 D(5,2,13,15) 0.0 calculate D2E/DX2 analytically !
! D21 D(5,2,13,16) 115.4995 calculate D2E/DX2 analytically !
! D22 D(1,6,7,10) 120.1338 calculate D2E/DX2 analytically !
! D23 D(1,6,7,11) -124.3699 calculate D2E/DX2 analytically !
! D24 D(1,6,7,12) 0.0 calculate D2E/DX2 analytically !
! D25 D(8,6,7,10) -115.4964 calculate D2E/DX2 analytically !
! D26 D(8,6,7,11) 0.0 calculate D2E/DX2 analytically !
! D27 D(8,6,7,12) 124.3699 calculate D2E/DX2 analytically !
! D28 D(9,6,7,10) 0.0 calculate D2E/DX2 analytically !
! D29 D(9,6,7,11) 115.4964 calculate D2E/DX2 analytically !
! D30 D(9,6,7,12) -120.1338 calculate D2E/DX2 analytically !
! D31 D(6,7,12,13) 64.7501 calculate D2E/DX2 analytically !
! D32 D(6,7,12,14) -93.809 calculate D2E/DX2 analytically !
! D33 D(10,7,12,13) -34.4505 calculate D2E/DX2 analytically !
! D34 D(10,7,12,14) 166.9903 calculate D2E/DX2 analytically !
! D35 D(11,7,12,13) 176.0063 calculate D2E/DX2 analytically !
! D36 D(11,7,12,14) 17.4471 calculate D2E/DX2 analytically !
! D37 D(7,12,13,2) -64.7509 calculate D2E/DX2 analytically !
! D38 D(7,12,13,15) -176.0059 calculate D2E/DX2 analytically !
! D39 D(7,12,13,16) 34.4517 calculate D2E/DX2 analytically !
! D40 D(14,12,13,2) 93.808 calculate D2E/DX2 analytically !
! D41 D(14,12,13,15) -17.447 calculate D2E/DX2 analytically !
! D42 D(14,12,13,16) -166.9894 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.395131 -1.552522 -0.021230
2 6 0 -0.651489 -2.714105 0.056230
3 1 0 -2.250651 -1.467003 0.626330
4 1 0 0.070491 -2.919542 -0.712278
5 1 0 -1.075097 -3.586072 0.518349
6 6 0 -0.864391 -0.384242 -0.532659
7 6 0 0.681878 0.109379 0.861444
8 1 0 -1.449946 0.515903 -0.518456
9 1 0 -0.155552 -0.445667 -1.337517
10 1 0 1.428761 0.060099 0.090886
11 1 0 0.394417 1.104687 1.144407
12 6 0 0.613431 -0.911321 1.789673
13 6 0 0.894708 -2.220506 1.450268
14 1 0 0.013172 -0.744314 2.667374
15 1 0 0.769127 -2.997334 2.181085
16 1 0 1.654795 -2.413778 0.716117
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.381405 0.000000
3 H 1.076365 2.106561 0.000000
4 H 2.119985 1.074273 3.047858 0.000000
5 H 2.128119 1.073930 2.425705 1.808612 0.000000
6 C 1.381348 2.412546 2.106500 2.708138 3.376497
7 C 2.802677 3.224640 3.337661 3.467674 4.106219
8 H 2.128056 3.376500 2.425609 3.761858 4.247550
9 H 2.119976 2.708190 3.047829 2.561655 3.761907
10 H 3.253842 3.467686 4.019553 3.371681 4.443714
11 H 3.409098 4.106241 3.725369 4.443717 4.955264
12 C 2.779357 2.802655 3.140877 3.253843 3.409059
13 C 2.802655 2.139558 3.337653 2.417559 2.571648
14 H 3.140877 3.337653 3.132576 4.019571 3.725350
15 H 3.409059 2.571648 3.725350 2.977532 2.551953
16 H 3.253843 2.417559 4.019571 2.192289 2.977532
6 7 8 9 10
6 C 0.000000
7 C 2.139658 0.000000
8 H 1.073936 2.571781 0.000000
9 H 1.074254 2.417601 1.808572 0.000000
10 H 2.417601 1.074254 2.977584 2.192301 0.000000
11 H 2.571781 1.073936 2.552147 2.977584 1.808572
12 C 2.802677 1.381348 3.409098 3.253842 2.119976
13 C 3.224640 2.412546 4.106241 3.467686 2.708190
14 H 3.337661 2.106500 3.725369 4.019553 3.047829
15 H 4.106219 3.376497 4.955264 4.443714 3.761907
16 H 3.467674 2.708138 4.443717 3.371681 2.561655
11 12 13 14 15
11 H 0.000000
12 C 2.128056 0.000000
13 C 3.376500 1.381405 0.000000
14 H 2.425609 1.076365 2.106561 0.000000
15 H 4.247550 2.128119 1.073930 2.425705 0.000000
16 H 3.761858 2.119985 1.074273 3.047858 1.808612
16
16 H 0.000000
Stoichiometry C6H10
Framework group CS[X(C6H10)]
Deg. of freedom 21
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.413912 -0.000014 1.389679
2 6 0 0.178360 1.206284 1.069779
3 1 0 -1.475689 -0.000032 1.566288
4 1 0 1.249721 1.280805 1.096145
5 1 0 -0.340284 2.123790 1.275977
6 6 0 0.178360 -1.206262 1.069829
7 6 0 0.178360 -1.206262 -1.069829
8 1 0 -0.340290 -2.123760 1.276073
9 1 0 1.249698 -1.280849 1.096151
10 1 0 1.249698 -1.280849 -1.096151
11 1 0 -0.340290 -2.123760 -1.276073
12 6 0 -0.413912 -0.000014 -1.389679
13 6 0 0.178360 1.206284 -1.069779
14 1 0 -1.475689 -0.000032 -1.566288
15 1 0 -0.340284 2.123790 -1.275977
16 1 0 1.249721 1.280805 -1.096145
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5355526 3.7596479 2.3807476
Standard basis: 3-21G (6D, 7F)
There are 37 symmetry adapted basis functions of A' symmetry.
There are 37 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 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 228.8497046586 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 37 37
NBsUse= 74 1.00D-06 NBFU= 37 37
Initial guess read from the checkpoint file: chk.chk
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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 ints in memory in canonical form, NReq=4687432.
SCF Done: E(RHF) = -231.602802392 A.U. after 1 cycles
Convg = 0.7292D-09 -V/T = 2.0017
Range of M.O.s used for correlation: 1 74
NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep R1 ints in memory in canonical form, NReq=4652591.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01.
3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01.
3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02.
3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03.
3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03.
3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04.
3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05.
3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06.
3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.60D-13 3.06D-07.
1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.88D-14 6.16D-08.
Inverted reduced A of dimension 31 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=1.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=1111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=4652927.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4.
Will reuse 3 saved solutions.
24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.60D-02 1.40D-01.
AX will form 24 AO Fock derivatives at one time.
24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.98D-03 3.85D-02.
24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.07D-04 2.35D-03.
24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.82D-07 1.85D-04.
24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.54D-09 1.98D-05.
24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.54D-11 1.64D-06.
23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.69D-13 1.48D-07.
3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.96D-15 1.00D-08.
Inverted reduced A of dimension 170 with in-core refinement.
Isotropic polarizability for W= 0.000000 62.76 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177
Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853
Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205
Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528
Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214
Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577
Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689
Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552
Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819
Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07042
Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651
Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652
Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340
Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602
Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63487
Alpha virt. eigenvalues -- 2.69610
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.282087 0.439181 0.407769 -0.054313 -0.044227 0.439250
2 C 0.439181 5.342340 -0.043486 0.395185 0.392464 -0.105875
3 H 0.407769 -0.043486 0.469796 0.002375 -0.002371 -0.043492
4 H -0.054313 0.395185 0.002375 0.477446 -0.023479 0.000907
5 H -0.044227 0.392464 -0.002371 -0.023479 0.468330 0.003250
6 C 0.439250 -0.105875 -0.043492 0.000907 0.003250 5.342328
7 C -0.033025 -0.020030 0.000476 0.000333 0.000121 0.081117
8 H -0.044234 0.003250 -0.002373 -0.000029 -0.000059 0.392469
9 H -0.054309 0.000906 0.002375 0.001747 -0.000029 0.395190
10 H -0.000075 0.000333 -0.000006 -0.000069 -0.000004 -0.016290
11 H 0.000417 0.000121 -0.000007 -0.000004 -0.000001 -0.009505
12 C -0.086102 -0.033029 -0.000292 -0.000074 0.000417 -0.033025
13 C -0.033029 0.081206 0.000476 -0.016295 -0.009512 -0.020030
14 H -0.000292 0.000476 0.000042 -0.000006 -0.000007 0.000476
15 H 0.000417 -0.009512 -0.000007 0.000227 -0.000082 0.000121
16 H -0.000074 -0.016295 -0.000006 -0.001576 0.000227 0.000333
7 8 9 10 11 12
1 C -0.033025 -0.044234 -0.054309 -0.000075 0.000417 -0.086102
2 C -0.020030 0.003250 0.000906 0.000333 0.000121 -0.033029
3 H 0.000476 -0.002373 0.002375 -0.000006 -0.000007 -0.000292
4 H 0.000333 -0.000029 0.001747 -0.000069 -0.000004 -0.000074
5 H 0.000121 -0.000059 -0.000029 -0.000004 -0.000001 0.000417
6 C 0.081117 0.392469 0.395190 -0.016290 -0.009505 -0.033025
7 C 5.342328 -0.009505 -0.016290 0.395190 0.392469 0.439250
8 H -0.009505 0.468340 -0.023484 0.000227 -0.000082 0.000417
9 H -0.016290 -0.023484 0.477439 -0.001576 0.000227 -0.000075
10 H 0.395190 0.000227 -0.001576 0.477439 -0.023484 -0.054309
11 H 0.392469 -0.000082 0.000227 -0.023484 0.468340 -0.044234
12 C 0.439250 0.000417 -0.000075 -0.054309 -0.044234 5.282087
13 C -0.105875 0.000121 0.000333 0.000906 0.003250 0.439181
14 H -0.043492 -0.000007 -0.000006 0.002375 -0.002373 0.407769
15 H 0.003250 -0.000001 -0.000004 -0.000029 -0.000059 -0.044227
16 H 0.000907 -0.000004 -0.000069 0.001747 -0.000029 -0.054313
13 14 15 16
1 C -0.033029 -0.000292 0.000417 -0.000074
2 C 0.081206 0.000476 -0.009512 -0.016295
3 H 0.000476 0.000042 -0.000007 -0.000006
4 H -0.016295 -0.000006 0.000227 -0.001576
5 H -0.009512 -0.000007 -0.000082 0.000227
6 C -0.020030 0.000476 0.000121 0.000333
7 C -0.105875 -0.043492 0.003250 0.000907
8 H 0.000121 -0.000007 -0.000001 -0.000004
9 H 0.000333 -0.000006 -0.000004 -0.000069
10 H 0.000906 0.002375 -0.000029 0.001747
11 H 0.003250 -0.002373 -0.000059 -0.000029
12 C 0.439181 0.407769 -0.044227 -0.054313
13 C 5.342340 -0.043486 0.392464 0.395185
14 H -0.043486 0.469796 -0.002371 0.002375
15 H 0.392464 -0.002371 0.468330 -0.023479
16 H 0.395185 0.002375 -0.023479 0.477446
Mulliken atomic charges:
1
1 C -0.219441
2 C -0.427236
3 H 0.208731
4 H 0.217626
5 H 0.214962
6 C -0.427224
7 C -0.427224
8 H 0.214955
9 H 0.217626
10 H 0.217626
11 H 0.214955
12 C -0.219441
13 C -0.427236
14 H 0.208731
15 H 0.214962
16 H 0.217626
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.010710
2 C 0.005353
6 C 0.005357
7 C 0.005357
12 C -0.010710
13 C 0.005353
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.169022
2 C 0.064436
3 H 0.022908
4 H 0.003686
5 H 0.004934
6 C 0.064416
7 C 0.064416
8 H 0.004942
9 H 0.003699
10 H 0.003699
11 H 0.004942
12 C -0.169022
13 C 0.064436
14 H 0.022908
15 H 0.004934
16 H 0.003686
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.146113
2 C 0.073056
3 H 0.000000
4 H 0.000000
5 H 0.000000
6 C 0.073057
7 C 0.073057
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C -0.146113
13 C 0.073056
14 H 0.000000
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 587.6967
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.1429 YY= -35.7158 ZZ= -44.8265
XY= -0.0003 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.7522 YY= 3.1792 ZZ= -5.9314
XY= -0.0003 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218
XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2398 YZZ= -0.0004
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -89.1442 YYYY= -307.7334 ZZZZ= -435.0843 XXXY= -0.0008
XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9902 YYZZ= -116.4515
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002
N-N= 2.288497046586D+02 E-N=-9.960458455071D+02 KE= 2.312148452842D+02
Symmetry A' KE= 1.154371074923D+02
Symmetry A" KE= 1.157777377918D+02
Exact polarizability: 50.337 -0.001 74.221 0.000 0.000 63.727
Approx polarizability: 47.601 -0.002 74.137 0.000 0.000 59.550
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -839.9283 -8.0756 -6.3114 -4.0797 -0.0009 -0.0006
Low frequencies --- 0.0004 155.0909 382.2138
****** 1 imaginary frequencies (negative Signs) ******
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A' A" A'
Frequencies -- -839.9283 155.0909 382.2138
Red. masses -- 8.4581 2.2248 5.3928
Frc consts -- 3.5157 0.0315 0.4642
IR Inten -- 1.6354 0.0000 0.0615
Raman Activ -- 26.9977 0.1930 41.9302
Depolar (P) -- 0.7500 0.7500 0.1866
Depolar (U) -- 0.8571 0.8571 0.3145
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19
2 6 0.03 0.06 -0.40 0.16 -0.04 -0.01 0.00 0.01 0.29
3 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36
4 1 0.03 0.06 0.27 0.17 -0.22 -0.12 0.00 0.00 0.08
5 1 0.03 -0.01 -0.02 0.33 0.04 0.05 0.01 0.02 0.28
6 6 -0.03 0.06 0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29
7 6 -0.03 0.06 -0.40 0.16 0.04 0.01 0.00 -0.01 -0.29
8 1 -0.03 -0.01 0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28
9 1 -0.03 0.06 -0.27 -0.17 -0.22 0.12 0.00 0.00 0.08
10 1 -0.03 0.06 0.27 0.17 0.22 0.12 0.00 0.00 -0.08
11 1 -0.03 -0.01 -0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28
12 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19
13 6 0.03 0.06 0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29
14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36
15 1 0.03 -0.01 0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28
16 1 0.03 0.06 -0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08
4 5 6
A" A" A'
Frequencies -- 395.2998 441.8355 459.2489
Red. masses -- 4.5465 2.1416 2.1547
Frc consts -- 0.4186 0.2463 0.2678
IR Inten -- 0.0000 12.2645 0.0031
Raman Activ -- 21.0649 18.1518 1.7842
Depolar (P) -- 0.7500 0.7500 0.1196
Depolar (U) -- 0.8571 0.8571 0.2136
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.14 0.00 -0.01 0.00 -0.15 0.12 0.00 0.14
2 6 0.04 0.16 0.21 0.09 0.00 0.08 -0.05 0.05 -0.07
3 1 0.00 0.17 0.00 -0.07 0.00 -0.54 0.17 0.00 0.47
4 1 0.04 0.17 0.22 0.09 -0.06 0.24 -0.06 0.20 -0.18
5 1 0.04 0.16 0.23 0.09 0.00 0.04 -0.14 -0.02 0.03
6 6 -0.04 0.16 -0.21 0.09 0.00 0.08 -0.05 -0.05 -0.07
7 6 0.04 -0.16 -0.21 -0.09 0.00 0.08 -0.05 -0.05 0.07
8 1 -0.04 0.16 -0.23 0.09 0.00 0.04 -0.14 0.02 0.03
9 1 -0.04 0.17 -0.22 0.09 0.06 0.24 -0.06 -0.20 -0.18
10 1 0.04 -0.17 -0.22 -0.09 -0.06 0.24 -0.06 -0.20 0.18
11 1 0.04 -0.16 -0.23 -0.09 0.00 0.04 -0.14 0.02 -0.03
12 6 0.00 -0.14 0.00 0.01 0.00 -0.15 0.12 0.00 -0.14
13 6 -0.04 -0.16 0.21 -0.09 0.00 0.08 -0.05 0.05 0.07
14 1 0.00 -0.17 0.00 0.07 0.00 -0.54 0.17 0.00 -0.47
15 1 -0.04 -0.16 0.23 -0.09 0.00 0.04 -0.14 -0.02 -0.03
16 1 -0.04 -0.17 0.22 -0.09 0.06 0.24 -0.06 0.20 0.18
7 8 9
A" A' A'
Frequencies -- 459.8099 494.2299 858.6139
Red. masses -- 1.7179 1.8143 1.4369
Frc consts -- 0.2140 0.2611 0.6241
IR Inten -- 2.7432 0.0405 0.1235
Raman Activ -- 0.6542 8.1829 5.1424
Depolar (P) -- 0.7500 0.2000 0.7296
Depolar (U) -- 0.8571 0.3334 0.8437
Atom AN X Y Z X Y Z X Y Z
1 6 0.12 0.00 -0.03 -0.08 0.00 0.10 0.00 0.00 0.13
2 6 -0.03 0.09 0.02 0.02 -0.09 -0.05 0.01 -0.03 0.00
3 1 0.10 0.00 -0.13 -0.04 0.00 0.31 -0.07 0.00 -0.23
4 1 -0.05 0.36 0.09 0.04 -0.32 -0.12 0.00 0.08 0.21
5 1 -0.28 -0.04 -0.03 0.25 0.03 0.01 -0.13 -0.03 -0.38
6 6 -0.03 -0.09 0.02 0.02 0.09 -0.05 0.01 0.03 0.00
7 6 0.03 0.09 0.02 0.02 0.09 0.05 0.01 0.03 0.00
8 1 -0.28 0.04 -0.03 0.25 -0.03 0.01 -0.13 0.03 -0.38
9 1 -0.05 -0.36 0.09 0.04 0.32 -0.12 0.00 -0.08 0.21
10 1 0.05 0.36 0.09 0.04 0.32 0.12 0.00 -0.08 -0.21
11 1 0.28 -0.04 -0.03 0.25 -0.03 -0.01 -0.13 0.03 0.38
12 6 -0.12 0.00 -0.03 -0.08 0.00 -0.10 0.00 0.00 -0.13
13 6 0.03 -0.09 0.02 0.02 -0.09 0.05 0.01 -0.03 0.00
14 1 -0.10 0.00 -0.13 -0.04 0.00 -0.31 -0.07 0.00 0.23
15 1 0.28 0.04 -0.03 0.25 0.03 -0.01 -0.13 -0.03 0.38
16 1 0.05 -0.36 0.09 0.04 -0.32 0.12 0.00 0.08 -0.21
10 11 12
A' A" A'
Frequencies -- 865.6742 872.1523 886.1545
Red. masses -- 1.2601 1.4579 1.0882
Frc consts -- 0.5564 0.6534 0.5035
IR Inten -- 15.9289 71.9988 7.3982
Raman Activ -- 1.1354 6.2442 0.6253
Depolar (P) -- 0.7500 0.7500 0.7500
Depolar (U) -- 0.8571 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00
2 6 -0.03 -0.03 -0.04 -0.02 0.03 0.03 0.03 -0.02 0.01
3 1 0.00 0.06 0.00 0.09 0.00 0.39 0.00 0.09 0.00
4 1 -0.03 -0.12 -0.37 -0.02 -0.02 -0.12 0.02 0.18 0.18
5 1 0.04 0.06 -0.29 0.04 -0.01 0.38 -0.20 -0.07 -0.37
6 6 0.03 -0.03 0.04 -0.02 -0.03 0.03 -0.03 -0.02 -0.01
7 6 0.03 -0.03 -0.04 0.02 0.03 0.03 -0.03 -0.02 0.01
8 1 -0.04 0.06 0.29 0.04 0.01 0.38 0.20 -0.07 0.37
9 1 0.03 -0.12 0.37 -0.02 0.02 -0.12 -0.02 0.18 -0.18
10 1 0.03 -0.12 -0.37 0.02 -0.02 -0.12 -0.02 0.18 0.18
11 1 -0.04 0.06 -0.29 -0.04 -0.01 0.38 0.20 -0.07 -0.37
12 6 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00
13 6 -0.03 -0.03 0.04 0.02 -0.03 0.03 0.03 -0.02 -0.01
14 1 0.00 0.06 0.00 -0.09 0.00 0.39 0.00 0.09 0.00
15 1 0.04 0.06 0.29 -0.04 0.01 0.38 -0.20 -0.07 0.37
16 1 -0.03 -0.12 0.37 0.02 0.02 -0.12 0.02 0.18 -0.18
13 14 15
A" A" A'
Frequencies -- 981.3747 1085.3784 1105.9519
Red. masses -- 1.2297 1.0422 1.8268
Frc consts -- 0.6978 0.7234 1.3165
IR Inten -- 0.0000 0.0000 2.6600
Raman Activ -- 0.7815 3.8348 7.1524
Depolar (P) -- 0.7500 0.7500 0.0464
Depolar (U) -- 0.8571 0.8571 0.0886
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11
2 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04
3 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41
4 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09
5 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18
6 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04
7 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04
8 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18
9 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09
10 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09
11 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18
12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11
13 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04
14 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41
15 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18
16 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09
16 17 18
A' A" A'
Frequencies -- 1119.4365 1131.2985 1160.8725
Red. masses -- 1.0766 1.9121 1.2594
Frc consts -- 0.7949 1.4419 0.9999
IR Inten -- 0.2046 26.5293 0.1517
Raman Activ -- 0.0001 0.1152 19.2419
Depolar (P) -- 0.6467 0.7500 0.3211
Depolar (U) -- 0.7855 0.8571 0.4861
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03
2 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03
3 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13
4 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24
5 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36
6 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03
7 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03
8 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36
9 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24
10 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24
11 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36
12 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03
13 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03
14 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13
15 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36
16 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24
19 20 21
A" A' A"
Frequencies -- 1162.6702 1188.3596 1198.3561
Red. masses -- 1.2210 1.2191 1.2364
Frc consts -- 0.9724 1.0144 1.0461
IR Inten -- 31.4678 0.0000 0.0000
Raman Activ -- 2.9770 5.4296 6.9400
Depolar (P) -- 0.7500 0.1485 0.7500
Depolar (U) -- 0.8571 0.2587 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.00 0.06 -0.05 0.00 -0.03 0.00 0.01 0.00
2 6 -0.03 -0.02 -0.03 0.02 0.04 -0.02 0.00 0.01 -0.07
3 1 -0.05 0.00 -0.46 0.02 0.00 0.44 0.00 0.02 0.00
4 1 -0.03 -0.02 -0.09 0.03 0.02 0.38 0.00 -0.02 0.36
5 1 0.02 -0.07 0.35 0.02 0.06 -0.03 0.04 -0.05 0.33
6 6 -0.03 0.02 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.07
7 6 0.03 -0.02 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.07
8 1 0.02 0.07 0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33
9 1 -0.03 0.02 -0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36
10 1 0.03 -0.02 -0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36
11 1 -0.02 -0.07 0.35 0.02 -0.06 0.03 0.04 0.05 -0.33
12 6 -0.04 0.00 0.06 -0.05 0.00 0.03 0.00 -0.01 0.00
13 6 0.03 0.02 -0.03 0.02 0.04 0.02 0.00 -0.01 -0.07
14 1 0.05 0.00 -0.46 0.02 0.00 -0.44 0.00 -0.02 0.00
15 1 -0.02 0.07 0.35 0.02 0.06 0.03 -0.04 0.05 0.33
16 1 0.03 0.02 -0.09 0.03 0.02 -0.38 0.00 0.02 0.36
22 23 24
A" A' A"
Frequencies -- 1218.6859 1396.7369 1403.2460
Red. masses -- 1.2708 1.4482 2.0928
Frc consts -- 1.1120 1.6646 2.4280
IR Inten -- 20.3496 3.5346 2.1005
Raman Activ -- 3.2452 7.0540 2.6182
Depolar (P) -- 0.7500 0.7500 0.7500
Depolar (U) -- 0.8571 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04
2 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03
3 1 -0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 -0.04
4 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 -0.07 -0.41 0.06
5 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 0.04 0.07 -0.15
6 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03
7 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03
8 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 0.04 -0.07 -0.15
9 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 -0.07 0.41 0.06
10 1 0.01 0.06 -0.45 0.05 -0.20 0.23 0.07 -0.41 0.06
11 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 -0.04 0.07 -0.15
12 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04
13 6 0.00 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03
14 1 0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 -0.04
15 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15
16 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 0.07 0.41 0.06
25 26 27
A' A" A'
Frequencies -- 1417.7905 1423.7274 1583.0939
Red. masses -- 1.8757 1.3463 1.3349
Frc consts -- 2.2214 1.6078 1.9712
IR Inten -- 0.1073 0.0000 10.4101
Raman Activ -- 9.9462 8.8162 0.0186
Depolar (P) -- 0.0500 0.7500 0.7499
Depolar (U) -- 0.0953 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00
2 6 -0.08 -0.01 0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02
3 1 0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00
4 1 -0.06 -0.39 0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01
5 1 0.06 0.08 -0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08
6 6 -0.08 0.01 0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02
7 6 -0.08 0.01 -0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02
8 1 0.06 -0.08 -0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08
9 1 -0.06 0.39 0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01
10 1 -0.06 0.39 -0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01
11 1 0.06 -0.08 0.10 -0.06 0.05 0.01 0.24 -0.19 0.08
12 6 0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00
13 6 -0.08 -0.01 -0.01 0.06 0.04 0.02 0.03 -0.01 0.02
14 1 0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00
15 1 0.06 0.08 0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08
16 1 -0.06 -0.39 -0.20 0.05 0.19 0.02 0.03 -0.15 0.01
28 29 30
A" A" A'
Frequencies -- 1599.8106 1671.5158 1687.2037
Red. masses -- 1.1981 1.2693 1.3620
Frc consts -- 1.8066 2.0895 2.2844
IR Inten -- 0.0000 0.5779 4.2272
Raman Activ -- 9.3024 3.5437 17.0348
Depolar (P) -- 0.7500 0.7500 0.7500
Depolar (U) -- 0.8571 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.08 0.00 0.03 0.00 -0.02 0.02 0.07 -0.01
2 6 -0.03 -0.01 0.00 -0.04 -0.06 0.01 -0.04 -0.09 -0.01
3 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 -0.16 0.00
4 1 -0.04 0.26 0.05 -0.06 0.32 0.04 -0.08 0.46 0.11
5 1 0.30 0.19 -0.03 0.33 0.16 -0.03 0.43 0.17 0.03
6 6 0.03 -0.01 0.00 -0.04 0.06 0.01 -0.01 -0.01 0.02
7 6 -0.03 0.01 0.00 0.04 -0.06 0.01 -0.01 -0.01 -0.02
8 1 -0.30 0.19 0.03 0.33 -0.16 -0.03 0.06 -0.06 -0.05
9 1 0.04 0.26 -0.05 -0.06 -0.32 0.04 -0.01 -0.01 -0.02
10 1 -0.04 -0.26 -0.05 0.06 0.32 0.04 -0.01 -0.01 0.02
11 1 0.30 -0.19 0.03 -0.33 0.16 -0.03 0.06 -0.06 0.05
12 6 0.00 0.08 0.00 -0.03 0.00 -0.02 0.02 0.07 0.01
13 6 0.03 0.01 0.00 0.04 0.06 0.01 -0.04 -0.09 0.01
14 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 -0.16 0.00
15 1 -0.30 -0.19 -0.03 -0.33 -0.16 -0.03 0.43 0.17 -0.03
16 1 0.04 -0.26 0.05 0.06 -0.32 0.04 -0.08 0.46 -0.11
31 32 33
A' A" A"
Frequencies -- 1687.2566 1747.8178 3302.0235
Red. masses -- 1.3601 2.8583 1.0706
Frc consts -- 2.2813 5.1445 6.8776
IR Inten -- 4.2951 0.0000 0.3193
Raman Activ -- 16.9205 22.1474 20.4702
Depolar (P) -- 0.7500 0.7500 0.7500
Depolar (U) -- 0.8571 0.8571 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.07 0.01 0.00 0.22 0.00 -0.04 0.00 0.01
2 6 0.01 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 -0.02 0.00
3 1 -0.03 -0.16 0.00 0.00 -0.38 0.00 0.53 0.00 -0.09
4 1 0.01 -0.01 0.01 -0.08 0.30 0.01 0.20 0.01 0.00
5 1 -0.06 -0.06 0.05 0.20 0.00 0.01 -0.13 0.23 0.05
6 6 0.04 -0.09 0.01 0.03 -0.12 -0.02 0.00 0.02 0.00
7 6 0.04 -0.09 -0.01 -0.03 0.12 -0.02 0.00 -0.02 0.00
8 1 -0.43 0.17 -0.03 -0.20 0.00 -0.01 -0.12 -0.21 0.04
9 1 0.08 0.46 -0.11 0.08 0.30 -0.01 0.18 -0.01 0.00
10 1 0.08 0.46 0.11 -0.08 -0.30 -0.01 -0.18 0.01 0.00
11 1 -0.43 0.17 0.03 0.20 0.00 -0.01 0.12 0.21 0.04
12 6 -0.02 0.07 -0.01 0.00 -0.22 0.00 0.04 0.00 0.01
13 6 0.01 -0.01 0.02 0.03 0.12 0.02 0.01 0.02 0.00
14 1 -0.03 -0.16 0.00 0.00 0.38 0.00 -0.53 0.00 -0.09
15 1 -0.06 -0.06 -0.05 -0.20 0.00 0.01 0.13 -0.23 0.05
16 1 0.01 -0.01 -0.01 0.08 -0.30 0.01 -0.20 -0.01 0.00
34 35 36
A" A' A"
Frequencies -- 3302.7449 3307.3615 3308.8949
Red. masses -- 1.0590 1.0815 1.0757
Frc consts -- 6.8060 6.9702 6.9393
IR Inten -- 0.0039 27.4867 31.1371
Raman Activ -- 26.9229 77.4615 2.2715
Depolar (P) -- 0.7500 0.7027 0.7500
Depolar (U) -- 0.8571 0.8254 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01
2 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00
3 1 -0.02 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07
4 1 0.39 0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00
5 1 -0.15 0.25 0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03
6 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00
7 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00
8 1 0.16 0.26 -0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03
9 1 -0.39 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00
10 1 0.39 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00
11 1 -0.16 -0.26 -0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03
12 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01
13 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00
14 1 0.02 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07
15 1 0.15 -0.25 0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03
16 1 -0.39 -0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00
37 38 39
A' A' A"
Frequencies -- 3317.4007 3324.5444 3379.7027
Red. masses -- 1.0557 1.0645 1.1150
Frc consts -- 6.8453 6.9317 7.5040
IR Inten -- 30.9000 1.1127 0.0000
Raman Activ -- 0.2707 361.9040 23.5478
Depolar (P) -- 0.7030 0.0787 0.7500
Depolar (U) -- 0.8256 0.1459 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
2 6 0.02 0.03 0.01 0.02 0.03 0.00 0.04 -0.03 -0.01
3 1 0.00 0.00 0.00 0.22 0.00 -0.04 0.00 0.00 0.00
4 1 -0.37 -0.02 0.00 -0.36 -0.02 0.00 -0.30 -0.03 0.00
5 1 0.17 -0.29 -0.06 0.15 -0.26 -0.05 -0.19 0.34 0.07
6 6 -0.02 0.03 -0.01 0.02 -0.03 0.00 -0.04 -0.03 0.01
7 6 -0.02 0.03 0.01 0.02 -0.03 0.00 0.04 0.03 0.01
8 1 -0.17 -0.29 0.06 0.15 0.26 -0.05 0.19 0.34 -0.07
9 1 0.36 -0.02 0.00 -0.36 0.02 0.00 0.30 -0.03 0.00
10 1 0.36 -0.02 0.00 -0.36 0.02 0.00 -0.30 0.03 0.00
11 1 -0.17 -0.29 -0.06 0.15 0.26 0.05 -0.19 -0.34 -0.07
12 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
13 6 0.02 0.03 -0.01 0.02 0.03 0.00 -0.04 0.03 -0.01
14 1 0.00 0.00 0.00 0.22 0.00 0.04 0.00 0.00 0.00
15 1 0.17 -0.29 0.06 0.15 -0.26 0.05 0.19 -0.34 0.07
16 1 -0.37 -0.02 0.00 -0.36 -0.02 0.00 0.30 0.03 0.00
40 41 42
A" A' A'
Frequencies -- 3383.8113 3396.7343 3403.5651
Red. masses -- 1.1148 1.1140 1.1139
Frc consts -- 7.5206 7.5726 7.6025
IR Inten -- 1.5941 12.6109 40.1008
Raman Activ -- 36.0488 92.0549 97.8962
Depolar (P) -- 0.7500 0.7500 0.6021
Depolar (U) -- 0.8571 0.8571 0.7516
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
2 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00
3 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02
4 1 0.30 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00
5 1 0.18 -0.33 -0.07 -0.17 0.31 0.07 -0.17 0.30 0.06
6 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 0.00
7 6 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00
8 1 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.06
9 1 0.30 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00
10 1 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00
11 1 -0.18 -0.33 -0.07 0.17 0.31 0.07 -0.17 -0.30 -0.06
12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
13 6 0.04 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.00
14 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02
15 1 -0.18 0.33 -0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.06
16 1 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 6 and mass 12.00000
Atom 14 has atomic number 1 and mass 1.00783
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 397.90988 480.02931 758.05651
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.21767 0.18043 0.11426
Rotational constants (GHZ): 4.53555 3.75965 2.38075
1 imaginary frequencies ignored.
Zero-point vibrational energy 398761.3 (Joules/Mol)
95.30625 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 223.14 549.92 568.75 635.70 660.76
(Kelvin) 661.56 711.09 1235.35 1245.51 1254.83
1274.98 1411.98 1561.62 1591.22 1610.62
1627.68 1670.23 1672.82 1709.78 1724.16
1753.42 2009.59 2018.96 2039.88 2048.42
2277.72 2301.77 2404.94 2427.51 2427.58
2514.72 4750.87 4751.91 4758.55 4760.76
4772.99 4783.27 4862.63 4868.54 4887.14
4896.96
Zero-point correction= 0.151880 (Hartree/Particle)
Thermal correction to Energy= 0.157509
Thermal correction to Enthalpy= 0.158453
Thermal correction to Gibbs Free Energy= 0.123035
Sum of electronic and zero-point Energies= -231.450922
Sum of electronic and thermal Energies= -231.445294
Sum of electronic and thermal Enthalpies= -231.444349
Sum of electronic and thermal Free Energies= -231.479768
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 98.838 21.558 74.544
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.474
Vibrational 97.061 15.596 8.941
Vibration 1 0.620 1.897 2.609
Vibration 2 0.752 1.508 1.030
Vibration 3 0.762 1.480 0.980
Vibration 4 0.802 1.379 0.821
Vibration 5 0.817 1.340 0.768
Vibration 6 0.818 1.339 0.767
Vibration 7 0.850 1.263 0.673
Q Log10(Q) Ln(Q)
Total Bot 0.255925D-56 -56.591887 -130.307635
Total V=0 0.185351D+14 13.267994 30.550686
Vib (Bot) 0.642824D-69 -69.191908 -159.320255
Vib (Bot) 1 0.130547D+01 0.115767 0.266562
Vib (Bot) 2 0.472315D+00 -0.325768 -0.750110
Vib (Bot) 3 0.452435D+00 -0.344444 -0.793112
Vib (Bot) 4 0.390685D+00 -0.408174 -0.939855
Vib (Bot) 5 0.370591D+00 -0.431105 -0.992655
Vib (Bot) 6 0.369968D+00 -0.431836 -0.994340
Vib (Bot) 7 0.334243D+00 -0.475938 -1.095887
Vib (V=0) 0.465558D+01 0.667974 1.538066
Vib (V=0) 1 0.189794D+01 0.278284 0.640771
Vib (V=0) 2 0.118781D+01 0.074747 0.172110
Vib (V=0) 3 0.117431D+01 0.069784 0.160683
Vib (V=0) 4 0.113453D+01 0.054818 0.126223
Vib (V=0) 5 0.112236D+01 0.050134 0.115438
Vib (V=0) 6 0.112199D+01 0.049990 0.115107
Vib (V=0) 7 0.110143D+01 0.041957 0.096610
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.136215D+06 5.134223 11.821986
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000020332 -0.000001277 0.000064350
2 6 0.000033391 -0.000073711 -0.000014233
3 1 -0.000027061 -0.000010385 -0.000021951
4 1 -0.000012606 -0.000006880 0.000010264
5 1 0.000000647 -0.000007569 -0.000000814
6 6 -0.000016251 0.000079693 -0.000073831
7 6 0.000043679 0.000098825 -0.000019800
8 1 0.000005679 0.000007148 0.000002170
9 1 0.000000889 0.000001603 0.000001909
10 1 -0.000002372 0.000000562 -0.000001031
11 1 -0.000004680 0.000003841 -0.000007170
12 6 -0.000059269 -0.000013707 0.000029244
13 6 0.000036496 -0.000072720 -0.000011434
14 1 0.000025339 0.000006343 0.000025293
15 1 0.000003261 -0.000006735 0.000001543
16 1 -0.000006811 -0.000005030 0.000015489
-------------------------------------------------------------------
Cartesian Forces: Max 0.000098825 RMS 0.000032378
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000104901 RMS 0.000022412
Search for a saddle point.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.07800 0.00294 0.00917 0.01564 0.01655
Eigenvalues --- 0.01702 0.03081 0.03118 0.03763 0.03994
Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06446
Eigenvalues --- 0.06457 0.06622 0.06646 0.06916 0.07540
Eigenvalues --- 0.08524 0.08743 0.10160 0.13078 0.13196
Eigenvalues --- 0.14243 0.16308 0.22111 0.38582 0.38613
Eigenvalues --- 0.38965 0.39085 0.39271 0.39607 0.39767
Eigenvalues --- 0.39802 0.39881 0.40182 0.40265 0.48038
Eigenvalues --- 0.48525 0.57802
Eigenvectors required to have negative eigenvalues:
R6 R7 R1 R13 R3
1 -0.55521 0.55517 0.14995 0.14995 -0.14991
R12 D1 D42 D12 D34
1 -0.14991 -0.11743 0.11743 -0.11741 0.11741
Angle between quadratic step and forces= 69.20 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00027713 RMS(Int)= 0.00000007
Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003
ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 16.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055
R2 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404
R3 2.61037 0.00010 0.00000 0.00018 0.00018 2.61055
R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003
R5 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944
R6 4.04318 0.00001 0.00000 0.00080 0.00080 4.04398
R7 4.04337 0.00003 0.00000 0.00061 0.00061 4.04398
R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003
R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003
R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944
R12 2.61037 0.00010 0.00000 0.00018 0.00018 2.61055
R13 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055
R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404
R15 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944
R16 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003
A1 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989
A2 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379
A3 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989
A4 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439
A5 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810
A6 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442
A7 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165
A8 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512
A9 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406
A10 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442
A11 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810
A12 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439
A13 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406
A14 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512
A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165
A16 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512
A17 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406
A18 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442
A19 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165
A20 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439
A21 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810
A22 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379
A23 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989
A24 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989
A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442
A26 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406
A27 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512
A28 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810
A29 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439
A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165
D1 2.91451 -0.00001 0.00000 -0.00048 -0.00048 2.91404
D2 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379
D3 -1.63726 -0.00001 0.00000 -0.00075 -0.00075 -1.63801
D4 -0.60130 0.00000 0.00000 0.00030 0.00030 -0.60100
D5 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194
D6 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015
D7 -1.13010 0.00000 0.00000 -0.00005 -0.00005 -1.13015
D8 -3.07189 0.00000 0.00000 -0.00005 -0.00005 -3.07194
D9 0.60128 -0.00001 0.00000 -0.00028 -0.00028 0.60100
D10 1.63728 0.00002 0.00000 0.00073 0.00073 1.63801
D11 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379
D12 -2.91453 0.00001 0.00000 0.00050 0.00050 -2.91404
D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D14 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070
D15 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669
D16 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669
D17 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580
D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D19 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070
D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D21 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580
D22 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669
D23 -2.17066 0.00000 0.00000 -0.00004 -0.00004 -2.17070
D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D25 -2.01579 0.00000 0.00000 -0.00001 -0.00001 -2.01580
D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D27 2.17066 0.00000 0.00000 0.00004 0.00004 2.17070
D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D29 2.01579 0.00000 0.00000 0.00001 0.00001 2.01580
D30 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669
D31 1.13010 0.00000 0.00000 0.00005 0.00005 1.13015
D32 -1.63728 -0.00002 0.00000 -0.00073 -0.00073 -1.63801
D33 -0.60128 0.00001 0.00000 0.00028 0.00028 -0.60100
D34 2.91453 -0.00001 0.00000 -0.00050 -0.00050 2.91404
D35 3.07189 0.00000 0.00000 0.00005 0.00005 3.07194
D36 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379
D37 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015
D38 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194
D39 0.60130 0.00000 0.00000 -0.00030 -0.00030 0.60100
D40 1.63726 0.00001 0.00000 0.00075 0.00075 1.63801
D41 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379
D42 -2.91451 0.00001 0.00000 0.00048 0.00048 -2.91404
Item Value Threshold Converged?
Maximum Force 0.000105 0.000450 YES
RMS Force 0.000022 0.000300 YES
Maximum Displacement 0.001248 0.001800 YES
RMS Displacement 0.000277 0.001200 YES
Predicted change in Energy=-9.838562D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3814 -DE/DX = 0.0001 !
! R2 R(1,3) 1.0764 -DE/DX = 0.0 !
! R3 R(1,6) 1.3813 -DE/DX = 0.0001 !
! R4 R(2,4) 1.0743 -DE/DX = 0.0 !
! R5 R(2,5) 1.0739 -DE/DX = 0.0 !
! R6 R(2,13) 2.1396 -DE/DX = 0.0 !
! R7 R(6,7) 2.1397 -DE/DX = 0.0 !
! R8 R(6,8) 1.0739 -DE/DX = 0.0 !
! R9 R(6,9) 1.0743 -DE/DX = 0.0 !
! R10 R(7,10) 1.0743 -DE/DX = 0.0 !
! R11 R(7,11) 1.0739 -DE/DX = 0.0 !
! R12 R(7,12) 1.3813 -DE/DX = 0.0001 !
! R13 R(12,13) 1.3814 -DE/DX = 0.0001 !
! R14 R(12,14) 1.0764 -DE/DX = 0.0 !
! R15 R(13,15) 1.0739 -DE/DX = 0.0 !
! R16 R(13,16) 1.0743 -DE/DX = 0.0 !
! A1 A(2,1,3) 117.4482 -DE/DX = 0.0 !
! A2 A(2,1,6) 121.6747 -DE/DX = 0.0 !
! A3 A(3,1,6) 117.4472 -DE/DX = 0.0 !
! A4 A(1,2,4) 118.8473 -DE/DX = 0.0 !
! A5 A(1,2,5) 119.6385 -DE/DX = 0.0 !
! A6 A(1,2,13) 103.3899 -DE/DX = 0.0 !
! A7 A(4,2,5) 114.6865 -DE/DX = 0.0 !
! A8 A(4,2,13) 91.4063 -DE/DX = 0.0 !
! A9 A(5,2,13) 101.0697 -DE/DX = 0.0 !
! A10 A(1,6,7) 103.3883 -DE/DX = 0.0 !
! A11 A(1,6,8) 119.6368 -DE/DX = 0.0 !
! A12 A(1,6,9) 118.8525 -DE/DX = 0.0 !
! A13 A(7,6,8) 101.0722 -DE/DX = 0.0 !
! A14 A(7,6,9) 91.404 -DE/DX = 0.0 !
! A15 A(8,6,9) 114.6837 -DE/DX = 0.0 !
! A16 A(6,7,10) 91.404 -DE/DX = 0.0 !
! A17 A(6,7,11) 101.0722 -DE/DX = 0.0 !
! A18 A(6,7,12) 103.3883 -DE/DX = 0.0 !
! A19 A(10,7,11) 114.6837 -DE/DX = 0.0 !
! A20 A(10,7,12) 118.8525 -DE/DX = 0.0 !
! A21 A(11,7,12) 119.6368 -DE/DX = 0.0 !
! A22 A(7,12,13) 121.6747 -DE/DX = 0.0 !
! A23 A(7,12,14) 117.4472 -DE/DX = 0.0 !
! A24 A(13,12,14) 117.4482 -DE/DX = 0.0 !
! A25 A(2,13,12) 103.3899 -DE/DX = 0.0 !
! A26 A(2,13,15) 101.0697 -DE/DX = 0.0 !
! A27 A(2,13,16) 91.4063 -DE/DX = 0.0 !
! A28 A(12,13,15) 119.6385 -DE/DX = 0.0 !
! A29 A(12,13,16) 118.8473 -DE/DX = 0.0 !
! A30 A(15,13,16) 114.6865 -DE/DX = 0.0 !
! D1 D(3,1,2,4) 166.9894 -DE/DX = 0.0 !
! D2 D(3,1,2,5) 17.447 -DE/DX = 0.0 !
! D3 D(3,1,2,13) -93.808 -DE/DX = 0.0 !
! D4 D(6,1,2,4) -34.4517 -DE/DX = 0.0 !
! D5 D(6,1,2,5) 176.0059 -DE/DX = 0.0 !
! D6 D(6,1,2,13) 64.7509 -DE/DX = 0.0 !
! D7 D(2,1,6,7) -64.7501 -DE/DX = 0.0 !
! D8 D(2,1,6,8) -176.0063 -DE/DX = 0.0 !
! D9 D(2,1,6,9) 34.4505 -DE/DX = 0.0 !
! D10 D(3,1,6,7) 93.809 -DE/DX = 0.0 !
! D11 D(3,1,6,8) -17.4471 -DE/DX = 0.0 !
! D12 D(3,1,6,9) -166.9903 -DE/DX = 0.0 !
! D13 D(1,2,13,12) 0.0 -DE/DX = 0.0 !
! D14 D(1,2,13,15) 124.3713 -DE/DX = 0.0 !
! D15 D(1,2,13,16) -120.1292 -DE/DX = 0.0 !
! D16 D(4,2,13,12) 120.1292 -DE/DX = 0.0 !
! D17 D(4,2,13,15) -115.4995 -DE/DX = 0.0 !
! D18 D(4,2,13,16) 0.0 -DE/DX = 0.0 !
! D19 D(5,2,13,12) -124.3713 -DE/DX = 0.0 !
! D20 D(5,2,13,15) 0.0 -DE/DX = 0.0 !
! D21 D(5,2,13,16) 115.4995 -DE/DX = 0.0 !
! D22 D(1,6,7,10) 120.1338 -DE/DX = 0.0 !
! D23 D(1,6,7,11) -124.3699 -DE/DX = 0.0 !
! D24 D(1,6,7,12) 0.0 -DE/DX = 0.0 !
! D25 D(8,6,7,10) -115.4964 -DE/DX = 0.0 !
! D26 D(8,6,7,11) 0.0 -DE/DX = 0.0 !
! D27 D(8,6,7,12) 124.3699 -DE/DX = 0.0 !
! D28 D(9,6,7,10) 0.0 -DE/DX = 0.0 !
! D29 D(9,6,7,11) 115.4964 -DE/DX = 0.0 !
! D30 D(9,6,7,12) -120.1338 -DE/DX = 0.0 !
! D31 D(6,7,12,13) 64.7501 -DE/DX = 0.0 !
! D32 D(6,7,12,14) -93.809 -DE/DX = 0.0 !
! D33 D(10,7,12,13) -34.4505 -DE/DX = 0.0 !
! D34 D(10,7,12,14) 166.9903 -DE/DX = 0.0 !
! D35 D(11,7,12,13) 176.0063 -DE/DX = 0.0 !
! D36 D(11,7,12,14) 17.4471 -DE/DX = 0.0 !
! D37 D(7,12,13,2) -64.7509 -DE/DX = 0.0 !
! D38 D(7,12,13,15) -176.0059 -DE/DX = 0.0 !
! D39 D(7,12,13,16) 34.4517 -DE/DX = 0.0 !
! D40 D(14,12,13,2) 93.808 -DE/DX = 0.0 !
! D41 D(14,12,13,15) -17.447 -DE/DX = 0.0 !
! D42 D(14,12,13,16) -166.9894 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
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CURIOUSER AND CURIOUSER
-- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 16:57:04 2013.