Rep:Mod:iijjimjkioopp
Entering Link 1 = C:\G09W\l1.exe PID= 1184.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: IA32W-G09RevA.02 11-Jun-2009
09-Dec-2009
******************************************
%mem=250MB
%chk=D:\Module3\hexadiene\nm607_hexadiene_structure3_opt.chk
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------------------------------
hexadiene structure 3 optimization
----------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 2.08404 0.74795 -1.51497
C 1.93291 0.74795 -0.20729
C 0.59773 0.74795 0.49756
C 0.29654 2.10451 1.19641
C -1.03865 2.10451 1.90127
C -1.18978 2.10451 3.20894
H 1.24238 0.76408 -2.18313
H 3.05459 0.735 -1.97335
H 2.80165 0.73855 0.42692
H 0.58315 -0.03956 1.24318
H -0.19561 0.54825 -0.21548
H 1.08352 2.30975 1.91395
H 0.31668 2.88707 0.44482
H -1.90739 2.09511 1.26705
H -2.16034 2.09156 3.66733
H -0.34813 2.12064 3.87711
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3164 estimate D2E/DX2 !
! R2 R(1,7) 1.0747 estimate D2E/DX2 !
! R3 R(1,8) 1.0734 estimate D2E/DX2 !
! R4 R(2,3) 1.5098 estimate D2E/DX2 !
! R5 R(2,9) 1.0756 estimate D2E/DX2 !
! R6 R(3,4) 1.5554 estimate D2E/DX2 !
! R7 R(3,10) 1.0846 estimate D2E/DX2 !
! R8 R(3,11) 1.0852 estimate D2E/DX2 !
! R9 R(4,5) 1.5098 estimate D2E/DX2 !
! R10 R(4,12) 1.0846 estimate D2E/DX2 !
! R11 R(4,13) 1.0852 estimate D2E/DX2 !
! R12 R(5,6) 1.3164 estimate D2E/DX2 !
! R13 R(5,14) 1.0756 estimate D2E/DX2 !
! R14 R(6,15) 1.0734 estimate D2E/DX2 !
! R15 R(6,16) 1.0747 estimate D2E/DX2 !
! A1 A(2,1,7) 121.8486 estimate D2E/DX2 !
! A2 A(2,1,8) 121.8707 estimate D2E/DX2 !
! A3 A(7,1,8) 116.2804 estimate D2E/DX2 !
! A4 A(1,2,3) 124.4222 estimate D2E/DX2 !
! A5 A(1,2,9) 119.5375 estimate D2E/DX2 !
! A6 A(3,2,9) 116.0379 estimate D2E/DX2 !
! A7 A(2,3,4) 112.3952 estimate D2E/DX2 !
! A8 A(2,3,10) 109.4402 estimate D2E/DX2 !
! A9 A(2,3,11) 109.8612 estimate D2E/DX2 !
! A10 A(4,3,10) 108.7708 estimate D2E/DX2 !
! A11 A(4,3,11) 108.3092 estimate D2E/DX2 !
! A12 A(10,3,11) 107.9545 estimate D2E/DX2 !
! A13 A(3,4,5) 112.3953 estimate D2E/DX2 !
! A14 A(3,4,12) 108.7708 estimate D2E/DX2 !
! A15 A(3,4,13) 108.3092 estimate D2E/DX2 !
! A16 A(5,4,12) 109.4402 estimate D2E/DX2 !
! A17 A(5,4,13) 109.8612 estimate D2E/DX2 !
! A18 A(12,4,13) 107.9545 estimate D2E/DX2 !
! A19 A(4,5,6) 124.4223 estimate D2E/DX2 !
! A20 A(4,5,14) 116.0378 estimate D2E/DX2 !
! A21 A(6,5,14) 119.5376 estimate D2E/DX2 !
! A22 A(5,6,15) 121.8708 estimate D2E/DX2 !
! A23 A(5,6,16) 121.8487 estimate D2E/DX2 !
! A24 A(15,6,16) 116.2803 estimate D2E/DX2 !
! D1 D(7,1,2,3) 1.0124 estimate D2E/DX2 !
! D2 D(7,1,2,9) -179.5632 estimate D2E/DX2 !
! D3 D(8,1,2,3) -179.1859 estimate D2E/DX2 !
! D4 D(8,1,2,9) 0.2385 estimate D2E/DX2 !
! D5 D(1,2,3,4) -109.3883 estimate D2E/DX2 !
! D6 D(1,2,3,10) 129.6468 estimate D2E/DX2 !
! D7 D(1,2,3,11) 11.2831 estimate D2E/DX2 !
! D8 D(9,2,3,4) 71.1691 estimate D2E/DX2 !
! D9 D(9,2,3,10) -49.7958 estimate D2E/DX2 !
! D10 D(9,2,3,11) -168.1596 estimate D2E/DX2 !
! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 !
! D12 D(2,3,4,12) -58.6516 estimate D2E/DX2 !
! D13 D(2,3,4,13) 58.439 estimate D2E/DX2 !
! D14 D(10,3,4,5) -58.6516 estimate D2E/DX2 !
! D15 D(10,3,4,12) 62.6969 estimate D2E/DX2 !
! D16 D(10,3,4,13) 179.7874 estimate D2E/DX2 !
! D17 D(11,3,4,5) 58.439 estimate D2E/DX2 !
! D18 D(11,3,4,12) 179.7874 estimate D2E/DX2 !
! D19 D(11,3,4,13) -63.122 estimate D2E/DX2 !
! D20 D(3,4,5,6) 109.3882 estimate D2E/DX2 !
! D21 D(3,4,5,14) -70.0541 estimate D2E/DX2 !
! D22 D(12,4,5,6) -11.5767 estimate D2E/DX2 !
! D23 D(12,4,5,14) 168.981 estimate D2E/DX2 !
! D24 D(13,4,5,6) -129.9404 estimate D2E/DX2 !
! D25 D(13,4,5,14) 50.6172 estimate D2E/DX2 !
! D26 D(4,5,6,15) -179.1857 estimate D2E/DX2 !
! D27 D(4,5,6,16) 1.0125 estimate D2E/DX2 !
! D28 D(14,5,6,15) 0.2384 estimate D2E/DX2 !
! D29 D(14,5,6,16) -179.5634 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.084038 0.747949 -1.514969
2 6 0 1.932911 0.747948 -0.207292
3 6 0 0.597725 0.747948 0.497562
4 6 0 0.296536 2.104510 1.196412
5 6 0 -1.038651 2.104511 1.901267
6 6 0 -1.189779 2.104510 3.208942
7 1 0 1.242384 0.764079 -2.183133
8 1 0 3.054594 0.734997 -1.973354
9 1 0 2.801647 0.738546 0.426925
10 1 0 0.583152 -0.039564 1.243175
11 1 0 -0.195614 0.548248 -0.215483
12 1 0 1.083516 2.309754 1.913951
13 1 0 0.316682 2.887071 0.444818
14 1 0 -1.907386 2.095107 1.267049
15 1 0 -2.160336 2.091555 3.667328
16 1 0 -0.348126 2.120641 3.877108
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316381 0.000000
3 C 2.501881 1.509815 0.000000
4 C 3.519519 2.547228 1.555432 0.000000
5 C 4.823082 3.887990 2.547230 1.509816 0.000000
6 C 5.905377 4.823081 3.519519 2.501881 1.316380
7 H 1.074749 2.093093 2.757167 3.756689 4.866436
8 H 1.073435 2.092203 3.484508 4.419261 5.800251
9 H 2.070266 1.075649 2.205073 2.955258 4.334447
10 H 3.237313 2.132107 1.084586 2.163652 2.767741
11 H 2.631607 2.137888 1.085219 2.158150 2.759221
12 H 3.898432 2.767739 2.163652 1.084585 2.132107
13 H 3.397081 2.759219 2.158150 1.085219 2.137889
14 H 5.048359 4.328556 2.946613 2.205073 1.075649
15 H 6.831998 5.794190 4.411303 3.484510 2.092204
16 H 6.072413 4.875422 3.768322 2.757168 2.093092
6 7 8 9 10
6 C 0.000000
7 H 6.065200 0.000000
8 H 6.837139 1.824544 0.000000
9 H 5.053411 3.040453 2.413572 0.000000
10 H 3.406550 3.580505 4.129652 2.488662 0.000000
11 H 3.890631 2.446644 3.699843 3.071233 1.754903
12 H 2.624310 4.381831 4.634236 2.762591 2.493912
13 H 3.243795 3.502876 4.239710 3.285046 3.045254
14 H 2.070265 4.857617 6.080408 4.972027 3.280270
15 H 1.073436 6.896999 7.800836 6.078825 4.236144
16 H 1.074749 6.410655 6.908431 4.871860 3.531482
11 12 13 14 15
11 H 0.000000
12 H 3.045253 0.000000
13 H 2.483654 1.754902 0.000000
14 H 2.742415 3.067581 2.499949 0.000000
15 H 4.617159 3.693849 4.141622 2.413573 0.000000
16 H 4.386910 2.437078 3.579105 3.040452 1.824543
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.938890 0.259409 -0.116425
2 6 0 -1.878503 -0.489593 0.101364
3 6 0 -0.539834 0.038437 0.558191
4 6 0 0.540004 -0.038445 -0.558683
5 6 0 1.878674 0.489585 -0.101857
6 6 0 2.939061 -0.259416 0.115933
7 1 0 -2.913979 1.326907 0.005699
8 1 0 -3.875636 -0.161496 -0.428850
9 1 0 -1.943234 -1.554065 -0.039096
10 1 0 -0.198624 -0.534483 1.413565
11 1 0 -0.637890 1.074198 0.866872
12 1 0 0.646821 -1.071788 -0.870318
13 1 0 0.189577 0.533691 -1.411656
14 1 0 1.938160 1.551845 0.056527
15 1 0 3.868584 0.158443 0.453050
16 1 0 2.923148 -1.323118 -0.036938
---------------------------------------------------------------------
Rotational constants (GHZ): 15.4406343 1.3703547 1.3522088
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0227722487 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201.
SCF Done: E(RHF) = -231.692147104 A.U. after 11 cycles
Convg = 0.3604D-08 -V/T = 2.0018
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16794 -11.16768 -11.15806
Alpha occ. eigenvalues -- -11.15804 -1.09802 -1.05420 -0.97561 -0.86694
Alpha occ. eigenvalues -- -0.75959 -0.75406 -0.66076 -0.63719 -0.61255
Alpha occ. eigenvalues -- -0.56765 -0.56197 -0.52769 -0.49871 -0.48085
Alpha occ. eigenvalues -- -0.46304 -0.37364 -0.35203
Alpha virt. eigenvalues -- 0.18128 0.19704 0.28051 0.28900 0.30597
Alpha virt. eigenvalues -- 0.32093 0.33599 0.34332 0.37345 0.37586
Alpha virt. eigenvalues -- 0.37895 0.39142 0.43850 0.51475 0.52730
Alpha virt. eigenvalues -- 0.59995 0.60452 0.85445 0.90438 0.92492
Alpha virt. eigenvalues -- 0.93941 0.98787 0.99747 1.01502 1.02088
Alpha virt. eigenvalues -- 1.09249 1.10517 1.11818 1.12338 1.12592
Alpha virt. eigenvalues -- 1.19363 1.21829 1.26814 1.30140 1.33122
Alpha virt. eigenvalues -- 1.36152 1.36958 1.39252 1.39329 1.41548
Alpha virt. eigenvalues -- 1.42683 1.46009 1.61962 1.65430 1.72439
Alpha virt. eigenvalues -- 1.76696 1.81977 1.98658 2.16890 2.23078
Alpha virt. eigenvalues -- 2.52601
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.197991 0.541531 -0.081541 0.000751 -0.000053 0.000000
2 C 0.541531 5.273052 0.273500 -0.078866 0.004234 -0.000050
3 C -0.081541 0.273500 5.457678 0.234145 -0.078696 0.000624
4 C 0.000751 -0.078866 0.234145 5.458187 0.273340 -0.081591
5 C -0.000053 0.004234 -0.078696 0.273340 5.272691 0.542022
6 C 0.000000 -0.000050 0.000624 -0.081591 0.542022 5.197888
7 H 0.399843 -0.054734 -0.001976 0.000080 -0.000002 0.000000
8 H 0.395926 -0.050970 0.002617 -0.000065 0.000001 0.000000
9 H -0.041498 0.398960 -0.038920 0.000237 -0.000036 0.000002
10 H 0.001339 -0.046203 0.383770 -0.047550 0.000807 0.001094
11 H 0.001468 -0.049690 0.391465 -0.045759 -0.000032 0.000197
12 H 0.000191 0.000008 -0.044742 0.391276 -0.050598 0.001514
13 H 0.001098 0.000711 -0.048562 0.383484 -0.045507 0.001348
14 H 0.000002 -0.000035 0.000171 -0.038970 0.398763 -0.041533
15 H 0.000000 0.000001 -0.000065 0.002619 -0.050956 0.395946
16 H 0.000000 -0.000002 0.000070 -0.001949 -0.054763 0.399768
7 8 9 10 11 12
1 C 0.399843 0.395926 -0.041498 0.001339 0.001468 0.000191
2 C -0.054734 -0.050970 0.398960 -0.046203 -0.049690 0.000008
3 C -0.001976 0.002617 -0.038920 0.383770 0.391465 -0.044742
4 C 0.000080 -0.000065 0.000237 -0.047550 -0.045759 0.391276
5 C -0.000002 0.000001 -0.000036 0.000807 -0.000032 -0.050598
6 C 0.000000 0.000000 0.000002 0.001094 0.000197 0.001514
7 H 0.469496 -0.021715 0.002302 0.000053 0.002195 0.000004
8 H -0.021715 0.466118 -0.002087 -0.000060 0.000057 0.000000
9 H 0.002302 -0.002087 0.457431 -0.000890 0.002161 0.001105
10 H 0.000053 -0.000060 -0.000890 0.500269 -0.022234 -0.001041
11 H 0.002195 0.000057 0.002161 -0.022234 0.501361 0.002988
12 H 0.000004 0.000000 0.001105 -0.001041 0.002988 0.501495
13 H 0.000091 -0.000010 0.000158 0.003274 -0.001052 -0.022197
14 H 0.000000 0.000000 0.000000 0.000160 0.001185 0.002206
15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000057
16 H 0.000000 0.000000 0.000000 0.000084 0.000004 0.002270
13 14 15 16
1 C 0.001098 0.000002 0.000000 0.000000
2 C 0.000711 -0.000035 0.000001 -0.000002
3 C -0.048562 0.000171 -0.000065 0.000070
4 C 0.383484 -0.038970 0.002619 -0.001949
5 C -0.045507 0.398763 -0.050956 -0.054763
6 C 0.001348 -0.041533 0.395946 0.399768
7 H 0.000091 0.000000 0.000000 0.000000
8 H -0.000010 0.000000 0.000000 0.000000
9 H 0.000158 0.000000 0.000000 0.000000
10 H 0.003274 0.000160 -0.000010 0.000084
11 H -0.001052 0.001185 0.000000 0.000004
12 H -0.022197 0.002206 0.000057 0.002270
13 H 0.501234 -0.000804 -0.000059 0.000056
14 H -0.000804 0.457994 -0.002090 0.002306
15 H -0.000059 -0.002090 0.466019 -0.021709
16 H 0.000056 0.002306 -0.021709 0.469550
Mulliken atomic charges:
1
1 C -0.417048
2 C -0.211448
3 C -0.449537
4 C -0.449369
5 C -0.211216
6 C -0.417230
7 H 0.204362
8 H 0.210188
9 H 0.221074
10 H 0.227139
11 H 0.215684
12 H 0.215461
13 H 0.226737
14 H 0.220643
15 H 0.210247
16 H 0.204314
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.002499
2 C 0.009626
3 C -0.006714
4 C -0.007171
5 C 0.009427
6 C -0.002669
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 907.7893
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0055 Y= -0.0027 Z= 0.0102 Tot= 0.0119
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.7967 YY= -36.1661 ZZ= -42.0863
XY= -0.2079 XZ= 1.5997 YZ= 0.4781
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2196 YY= 2.8503 ZZ= -3.0699
XY= -0.2079 XZ= 1.5997 YZ= 0.4781
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.1587 YYY= 0.0018 ZZZ= 0.0468 XYY= -0.0491
XXY= -0.1527 XXZ= 0.1513 XZZ= 0.0863 YZZ= -0.0077
YYZ= -0.0112 XYZ= 0.1942
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1011.4536 YYYY= -94.7066 ZZZZ= -91.0719 XXXY= -0.9234
XXXZ= 36.7039 YYYX= -1.3669 YYYZ= 2.2824 ZZZX= 0.8720
ZZZY= -1.0713 XXYY= -183.4805 XXZZ= -215.8569 YYZZ= -32.7538
XXYZ= 5.7938 YYXZ= 0.3558 ZZXY= -0.2743
N-N= 2.130227722487D+02 E-N=-9.642255363127D+02 KE= 2.312782623747D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000331474 0.001035154 -0.000042057
2 6 -0.001195007 -0.000533198 -0.000958561
3 6 -0.004146991 0.001534719 -0.001086747
4 6 0.004002032 -0.000052398 0.001478385
5 6 0.000825271 -0.001159603 0.000153129
6 6 -0.000234832 -0.000032811 0.000026642
7 1 -0.000015153 -0.001056051 0.000072013
8 1 0.000000259 0.000713913 -0.000005529
9 1 0.000201872 0.000508749 0.000974202
10 1 -0.001183830 0.000238156 0.000689014
11 1 0.000706339 -0.001634952 -0.000156646
12 1 0.000407106 0.001206260 -0.000211385
13 1 0.000592537 -0.000077773 0.000075754
14 1 -0.000311682 -0.000738619 -0.000927050
15 1 0.000017643 0.000093113 -0.000011672
16 1 0.000002963 -0.000044658 -0.000069492
-------------------------------------------------------------------
Cartesian Forces: Max 0.004146991 RMS 0.001084108
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.004697201 RMS 0.001113595
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00230 0.00636 0.00636 0.01700 0.01700
Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113
Eigenvalues --- 0.04113 0.05437 0.05437 0.09235 0.09235
Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21992 0.21992
Eigenvalues --- 0.22000 0.22000 0.27194 0.31369 0.31369
Eigenvalues --- 0.35371 0.35371 0.35446 0.35446 0.36525
Eigenvalues --- 0.36525 0.36636 0.36636 0.36799 0.36799
Eigenvalues --- 0.62842 0.628421000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-6.86410604D-04 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02659217 RMS(Int)= 0.00045137
Iteration 2 RMS(Cart)= 0.00049148 RMS(Int)= 0.00006848
Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006848
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48760 0.00001 0.00000 0.00002 0.00002 2.48762
R2 2.03098 -0.00005 0.00000 -0.00013 -0.00013 2.03085
R3 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02848
R4 2.85314 -0.00062 0.00000 -0.00196 -0.00196 2.85117
R5 2.03268 0.00073 0.00000 0.00200 0.00200 2.03468
R6 2.93934 -0.00150 0.00000 -0.00550 -0.00550 2.93384
R7 2.04957 0.00032 0.00000 0.00089 0.00089 2.05046
R8 2.05077 -0.00011 0.00000 -0.00032 -0.00032 2.05045
R9 2.85314 -0.00065 0.00000 -0.00207 -0.00207 2.85107
R10 2.04957 0.00038 0.00000 0.00108 0.00108 2.05065
R11 2.05077 -0.00010 0.00000 -0.00028 -0.00028 2.05049
R12 2.48760 -0.00003 0.00000 -0.00005 -0.00005 2.48755
R13 2.03268 0.00080 0.00000 0.00220 0.00220 2.03488
R14 2.02850 -0.00002 0.00000 -0.00006 -0.00006 2.02844
R15 2.03098 -0.00004 0.00000 -0.00011 -0.00011 2.03087
A1 2.12666 -0.00008 0.00000 -0.00051 -0.00052 2.12614
A2 2.12705 0.00005 0.00000 0.00033 0.00032 2.12737
A3 2.02948 0.00003 0.00000 0.00020 0.00019 2.02967
A4 2.17158 0.00088 0.00000 0.00407 0.00386 2.17544
A5 2.08632 0.00023 0.00000 0.00233 0.00211 2.08844
A6 2.02524 -0.00111 0.00000 -0.00608 -0.00629 2.01896
A7 1.96167 -0.00422 0.00000 -0.01917 -0.01919 1.94248
A8 1.91009 0.00232 0.00000 0.00896 0.00877 1.91886
A9 1.91744 0.00026 0.00000 0.00203 0.00213 1.91957
A10 1.89841 -0.00036 0.00000 -0.01086 -0.01088 1.88753
A11 1.89035 0.00311 0.00000 0.02388 0.02396 1.91431
A12 1.88416 -0.00103 0.00000 -0.00443 -0.00439 1.87977
A13 1.96167 -0.00470 0.00000 -0.02145 -0.02146 1.94020
A14 1.89841 0.00218 0.00000 0.01607 0.01615 1.91456
A15 1.89035 0.00069 0.00000 -0.00369 -0.00377 1.88658
A16 1.91009 0.00139 0.00000 0.01074 0.01083 1.92093
A17 1.91744 0.00165 0.00000 0.00329 0.00313 1.92057
A18 1.88416 -0.00110 0.00000 -0.00445 -0.00446 1.87971
A19 2.17158 0.00068 0.00000 0.00304 0.00302 2.17460
A20 2.02524 -0.00091 0.00000 -0.00515 -0.00517 2.02007
A21 2.08632 0.00024 0.00000 0.00200 0.00198 2.08830
A22 2.12705 0.00003 0.00000 0.00021 0.00021 2.12726
A23 2.12666 -0.00007 0.00000 -0.00046 -0.00046 2.12620
A24 2.02947 0.00004 0.00000 0.00024 0.00024 2.02972
D1 0.01767 -0.00126 0.00000 -0.04775 -0.04780 -0.03013
D2 -3.13397 -0.00056 0.00000 -0.00807 -0.00802 3.14119
D3 -3.12738 -0.00096 0.00000 -0.03868 -0.03873 3.11707
D4 0.00416 -0.00027 0.00000 0.00100 0.00104 0.00521
D5 -1.90919 -0.00090 0.00000 -0.03048 -0.03055 -1.93974
D6 2.26276 0.00072 0.00000 -0.01030 -0.01030 2.25246
D7 0.19693 0.00043 0.00000 -0.01150 -0.01153 0.18540
D8 1.24213 -0.00159 0.00000 -0.06894 -0.06894 1.17320
D9 -0.86910 0.00004 0.00000 -0.04876 -0.04869 -0.91779
D10 -2.93494 -0.00025 0.00000 -0.04995 -0.04992 -2.98486
D11 3.14159 -0.00027 0.00000 0.00100 0.00097 -3.14063
D12 -1.02366 -0.00007 0.00000 0.01171 0.01160 -1.01206
D13 1.01995 0.00019 0.00000 0.01316 0.01303 1.03298
D14 -1.02366 -0.00033 0.00000 -0.00763 -0.00749 -1.03115
D15 1.09427 -0.00013 0.00000 0.00309 0.00314 1.09741
D16 3.13788 0.00014 0.00000 0.00454 0.00457 -3.14073
D17 1.01995 -0.00003 0.00000 -0.00566 -0.00558 1.01437
D18 3.13788 0.00017 0.00000 0.00506 0.00505 -3.14025
D19 -1.10169 0.00043 0.00000 0.00650 0.00648 -1.09521
D20 1.90918 0.00068 0.00000 0.03392 0.03391 1.94310
D21 -1.22268 0.00090 0.00000 0.04656 0.04654 -1.17614
D22 -0.20205 0.00005 0.00000 0.02026 0.02029 -0.18176
D23 2.94927 0.00027 0.00000 0.03290 0.03291 2.98219
D24 -2.26789 -0.00042 0.00000 0.01726 0.01727 -2.25062
D25 0.88344 -0.00020 0.00000 0.02990 0.02989 0.91333
D26 -3.12738 0.00004 0.00000 0.00409 0.00411 -3.12327
D27 0.01767 0.00008 0.00000 0.00537 0.00539 0.02306
D28 0.00416 -0.00020 0.00000 -0.00900 -0.00901 -0.00485
D29 -3.13397 -0.00016 0.00000 -0.00772 -0.00774 3.14148
Item Value Threshold Converged?
Maximum Force 0.004697 0.000450 NO
RMS Force 0.001114 0.000300 NO
Maximum Displacement 0.099034 0.001800 NO
RMS Displacement 0.026670 0.001200 NO
Predicted change in Energy=-3.506360D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.080352 0.744559 -1.514173
2 6 0 1.916584 0.750312 -0.208021
3 6 0 0.578251 0.750113 0.488593
4 6 0 0.315425 2.102018 1.205255
5 6 0 -1.022829 2.098132 1.901885
6 6 0 -1.185479 2.106083 3.208129
7 1 0 1.245248 0.711673 -2.189788
8 1 0 3.054902 0.767322 -1.963593
9 1 0 2.778194 0.783423 0.436830
10 1 0 0.548764 -0.038497 1.233290
11 1 0 -0.212917 0.556678 -0.228325
12 1 0 1.107267 2.296361 1.921344
13 1 0 0.344232 2.889846 0.459682
14 1 0 -1.885235 2.066406 1.257855
15 1 0 -2.159726 2.086163 3.658288
16 1 0 -0.349740 2.137218 3.883056
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316391 0.000000
3 C 2.503479 1.508776 0.000000
4 C 3.514676 2.527482 1.552523 0.000000
5 C 4.809506 3.861150 2.525472 1.508719 0.000000
6 C 5.900808 4.809469 3.513584 2.502845 1.316355
7 H 1.074679 2.092745 2.760450 3.784699 4.879368
8 H 1.073427 2.092388 3.485300 4.396333 5.774155
9 H 2.072416 1.076709 2.200804 2.897309 4.280493
10 H 3.241526 2.137880 1.085058 2.153378 2.735345
11 H 2.635865 2.138382 1.085051 2.173101 2.751333
12 H 3.893297 2.753081 2.173364 1.085157 2.139389
13 H 3.393003 2.737832 2.152686 1.085073 2.139070
14 H 5.015704 4.281906 2.897094 2.201576 1.076813
15 H 6.821474 5.774872 4.396420 3.484823 2.092278
16 H 6.080701 4.878181 3.782540 2.759403 2.092753
6 7 8 9 10
6 C 0.000000
7 H 6.081966 0.000000
8 H 6.820544 1.824584 0.000000
9 H 5.014003 3.042070 2.416373 0.000000
10 H 3.392169 3.572857 4.141272 2.506044 0.000000
11 H 3.893038 2.449001 3.705964 3.072554 1.752344
12 H 2.636040 4.408137 4.606948 2.699029 2.497380
13 H 3.241645 3.546259 4.210118 3.218961 3.035704
14 H 2.072391 4.849893 6.039064 4.905883 3.218007
15 H 1.073405 6.905292 7.780567 6.038044 4.210785
16 H 1.074689 6.438602 6.903007 4.846979 3.544334
11 12 13 14 15
11 H 0.000000
12 H 3.064385 0.000000
13 H 2.495484 1.752400 0.000000
14 H 2.699010 3.073787 2.507121 0.000000
15 H 4.608161 3.705995 4.140869 2.416157 0.000000
16 H 4.406845 2.448778 3.573170 3.042112 1.824604
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.937811 0.238338 0.135287
2 6 0 1.866339 -0.472568 -0.146572
3 6 0 0.534035 0.107993 -0.551940
4 6 0 -0.534728 -0.107600 0.553317
5 6 0 -1.865969 0.472777 0.144423
6 6 0 -2.937440 -0.238978 -0.135119
7 1 0 2.940266 1.310852 0.067150
8 1 0 3.858711 -0.220770 0.440916
9 1 0 1.902811 -1.545704 -0.066890
10 1 0 0.182532 -0.370860 -1.459957
11 1 0 0.638624 1.168286 -0.757305
12 1 0 -0.638543 -1.167851 0.759851
13 1 0 -0.182769 0.372312 1.460617
14 1 0 -1.903921 1.546041 0.065750
15 1 0 -3.859496 0.219513 -0.438101
16 1 0 -2.938510 -1.311593 -0.068402
---------------------------------------------------------------------
Rotational constants (GHZ): 15.5310531 1.3760605 1.3598119
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3347893389 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
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=4687201.
SCF Done: E(RHF) = -231.692474076 A.U. after 12 cycles
Convg = 0.4747D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000208264 -0.000440318 0.000165295
2 6 -0.000073918 0.000760765 -0.000852406
3 6 0.000927125 -0.001220093 0.000652856
4 6 -0.000687115 0.000518202 -0.001000086
5 6 0.000123282 0.000185845 0.000977503
6 6 -0.000273641 0.000227049 -0.000108321
7 1 -0.000029711 0.000087615 0.000009756
8 1 -0.000015729 -0.000051854 0.000020009
9 1 -0.000048667 0.000035603 0.000186876
10 1 -0.000197369 -0.000455121 -0.000058324
11 1 0.000002002 0.000664453 0.000328937
12 1 -0.000177790 -0.000685673 -0.000291607
13 1 0.000024056 0.000540099 0.000186276
14 1 0.000199834 -0.000124075 -0.000201889
15 1 0.000008218 -0.000116615 0.000006508
16 1 0.000011161 0.000074117 -0.000021382
-------------------------------------------------------------------
Cartesian Forces: Max 0.001220093 RMS 0.000435733
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000664445 RMS 0.000251529
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -3.27D-04 DEPred=-3.51D-04 R= 9.33D-01
SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5999D-01
Trust test= 9.33D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00562 0.00636 0.01702 0.01772
Eigenvalues --- 0.03175 0.03195 0.03195 0.03236 0.04210
Eigenvalues --- 0.04536 0.05449 0.05458 0.09057 0.09089
Eigenvalues --- 0.12580 0.13468 0.15788 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16001 0.21007 0.21962
Eigenvalues --- 0.22001 0.23288 0.27475 0.31369 0.31493
Eigenvalues --- 0.35368 0.35385 0.35433 0.35590 0.36510
Eigenvalues --- 0.36538 0.36636 0.36637 0.36799 0.36799
Eigenvalues --- 0.62842 0.628491000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-5.97334774D-05 EMin= 2.30116460D-03
Quartic linear search produced a step of -0.04968.
Iteration 1 RMS(Cart)= 0.01163604 RMS(Int)= 0.00005545
Iteration 2 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000423
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48762 -0.00017 0.00000 -0.00026 -0.00026 2.48736
R2 2.03085 0.00001 0.00001 0.00002 0.00003 2.03088
R3 2.02848 -0.00002 0.00000 -0.00006 -0.00006 2.02842
R4 2.85117 0.00025 0.00010 0.00051 0.00061 2.85178
R5 2.03468 0.00007 -0.00010 0.00045 0.00035 2.03504
R6 2.93384 0.00046 0.00027 0.00090 0.00117 2.93502
R7 2.05046 0.00030 -0.00004 0.00091 0.00086 2.05133
R8 2.05045 -0.00034 0.00002 -0.00095 -0.00093 2.04952
R9 2.85107 0.00024 0.00010 0.00046 0.00056 2.85163
R10 2.05065 -0.00044 -0.00005 -0.00105 -0.00111 2.04954
R11 2.05049 0.00026 0.00001 0.00068 0.00069 2.05118
R12 2.48755 -0.00009 0.00000 -0.00014 -0.00014 2.48741
R13 2.03488 -0.00004 -0.00011 0.00019 0.00008 2.03496
R14 2.02844 0.00000 0.00000 -0.00001 -0.00001 2.02843
R15 2.03087 0.00000 0.00001 -0.00002 -0.00002 2.03085
A1 2.12614 -0.00003 0.00003 -0.00023 -0.00020 2.12594
A2 2.12737 0.00000 -0.00002 0.00006 0.00004 2.12741
A3 2.02967 0.00002 -0.00001 0.00017 0.00016 2.02982
A4 2.17544 0.00041 -0.00019 0.00229 0.00211 2.17755
A5 2.08844 -0.00002 -0.00011 0.00054 0.00044 2.08888
A6 2.01896 -0.00039 0.00031 -0.00273 -0.00242 2.01654
A7 1.94248 -0.00002 0.00095 -0.00260 -0.00165 1.94083
A8 1.91886 0.00001 -0.00044 0.00380 0.00337 1.92223
A9 1.91957 0.00025 -0.00011 0.00026 0.00014 1.91970
A10 1.88753 0.00031 0.00054 0.00244 0.00299 1.89051
A11 1.91431 -0.00056 -0.00119 -0.00333 -0.00453 1.90978
A12 1.87977 0.00001 0.00022 -0.00048 -0.00026 1.87952
A13 1.94020 0.00052 0.00107 -0.00044 0.00062 1.94082
A14 1.91456 -0.00066 -0.00080 -0.00426 -0.00507 1.90949
A15 1.88658 0.00032 0.00019 0.00434 0.00453 1.89111
A16 1.92093 0.00001 -0.00054 -0.00014 -0.00069 1.92024
A17 1.92057 -0.00031 -0.00016 0.00091 0.00076 1.92133
A18 1.87971 0.00011 0.00022 -0.00036 -0.00013 1.87958
A19 2.17460 0.00059 -0.00015 0.00293 0.00278 2.17738
A20 2.02007 -0.00058 0.00026 -0.00367 -0.00341 2.01667
A21 2.08830 -0.00001 -0.00010 0.00069 0.00060 2.08890
A22 2.12726 0.00003 -0.00001 0.00018 0.00017 2.12743
A23 2.12620 -0.00004 0.00002 -0.00028 -0.00026 2.12594
A24 2.02972 0.00001 -0.00001 0.00010 0.00009 2.02981
D1 -0.03013 0.00016 0.00237 0.00078 0.00315 -0.02697
D2 3.14119 -0.00001 0.00040 -0.00352 -0.00313 3.13806
D3 3.11707 0.00013 0.00192 0.00101 0.00294 3.12002
D4 0.00521 -0.00004 -0.00005 -0.00329 -0.00334 0.00186
D5 -1.93974 0.00011 0.00152 -0.02160 -0.02008 -1.95981
D6 2.25246 -0.00027 0.00051 -0.02548 -0.02497 2.22749
D7 0.18540 -0.00044 0.00057 -0.02737 -0.02680 0.15860
D8 1.17320 0.00027 0.00343 -0.01741 -0.01398 1.15921
D9 -0.91779 -0.00010 0.00242 -0.02129 -0.01888 -0.93667
D10 -2.98486 -0.00028 0.00248 -0.02318 -0.02071 -3.00556
D11 -3.14063 -0.00002 -0.00005 -0.00155 -0.00160 3.14096
D12 -1.01206 -0.00011 -0.00058 -0.00492 -0.00548 -1.01754
D13 1.03298 -0.00017 -0.00065 -0.00522 -0.00586 1.02712
D14 -1.03115 0.00018 0.00037 0.00314 0.00350 -1.02765
D15 1.09741 0.00009 -0.00016 -0.00023 -0.00038 1.09703
D16 -3.14073 0.00003 -0.00023 -0.00053 -0.00076 -3.14149
D17 1.01437 0.00006 0.00028 0.00212 0.00239 1.01676
D18 -3.14025 -0.00002 -0.00025 -0.00124 -0.00149 3.14144
D19 -1.09521 -0.00008 -0.00032 -0.00155 -0.00187 -1.09708
D20 1.94310 -0.00021 -0.00168 0.01794 0.01626 1.95936
D21 -1.17614 -0.00021 -0.00231 0.01994 0.01763 -1.15851
D22 -0.18176 0.00027 -0.00101 0.02372 0.02271 -0.15905
D23 2.98219 0.00027 -0.00164 0.02572 0.02408 3.00627
D24 -2.25062 0.00032 -0.00086 0.02368 0.02283 -2.22779
D25 0.91333 0.00032 -0.00149 0.02568 0.02420 0.93753
D26 -3.12327 0.00011 -0.00020 0.00373 0.00352 -3.11975
D27 0.02306 0.00007 -0.00027 0.00280 0.00253 0.02559
D28 -0.00485 0.00010 0.00045 0.00161 0.00205 -0.00280
D29 3.14148 0.00006 0.00038 0.00068 0.00107 -3.14064
Item Value Threshold Converged?
Maximum Force 0.000664 0.000450 NO
RMS Force 0.000252 0.000300 YES
Maximum Displacement 0.033403 0.001800 NO
RMS Displacement 0.011630 0.001200 NO
Predicted change in Energy=-3.075875D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.082336 0.739285 -1.518625
2 6 0 1.916097 0.757270 -0.213034
3 6 0 0.577707 0.751627 0.484146
4 6 0 0.316859 2.099660 1.210107
5 6 0 -1.021841 2.094334 1.906515
6 6 0 -1.188569 2.111739 3.212078
7 1 0 1.248587 0.694104 -2.195225
8 1 0 3.057506 0.763985 -1.966516
9 1 0 2.776231 0.799610 0.433556
10 1 0 0.543499 -0.044845 1.220899
11 1 0 -0.213970 0.569950 -0.234539
12 1 0 1.108598 2.280995 1.928829
13 1 0 0.350840 2.896503 0.473858
14 1 0 -1.881669 2.051636 1.259606
15 1 0 -2.163906 2.087062 3.659621
16 1 0 -0.355013 2.154894 3.889027
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316254 0.000000
3 C 2.505025 1.509100 0.000000
4 C 3.523281 2.526837 1.553143 0.000000
5 C 4.817017 3.861568 2.526767 1.509016 0.000000
6 C 5.912867 4.817150 3.522960 2.504865 1.316281
7 H 1.074693 2.092520 2.762683 3.799999 4.892827
8 H 1.073394 2.092261 3.486445 4.402966 5.780248
9 H 2.072713 1.076894 2.199630 2.888196 4.274491
10 H 3.238498 2.140930 1.085515 2.156475 2.737964
11 H 2.636393 2.138396 1.084558 2.169976 2.749639
12 H 3.899996 2.749794 2.169775 1.084572 2.138718
13 H 3.409055 2.738278 2.156865 1.085438 2.140149
14 H 5.015392 4.274000 2.887886 2.199609 1.076856
15 H 6.830908 5.780331 4.402666 3.486326 2.092306
16 H 6.098140 4.892668 3.798992 2.762440 2.092530
6 7 8 9 10
6 C 0.000000
7 H 6.098225 0.000000
8 H 6.831064 1.824658 0.000000
9 H 5.016125 3.042255 2.416760 0.000000
10 H 3.408183 3.565543 4.139330 2.513585 0.000000
11 H 3.899504 2.449240 3.706743 3.072523 1.752151
12 H 2.636732 4.421045 4.612296 2.685394 2.496004
13 H 3.237821 3.574984 4.222452 3.206416 3.040841
14 H 2.072715 4.855641 6.038323 4.893461 3.205958
15 H 1.073399 6.918429 7.788908 6.039038 4.221662
16 H 1.074680 6.459378 6.918620 4.856106 3.572825
11 12 13 14 15
11 H 0.000000
12 H 3.058925 0.000000
13 H 2.496735 1.752138 0.000000
14 H 2.684973 3.072810 2.513025 0.000000
15 H 4.611764 3.707093 4.138627 2.416814 0.000000
16 H 4.419925 2.449579 3.565332 3.042236 1.824643
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.944038 0.231866 0.139671
2 6 0 1.867395 -0.465743 -0.154790
3 6 0 0.536829 0.129262 -0.545868
4 6 0 -0.536998 -0.129876 0.545919
5 6 0 -1.867267 0.465857 0.155257
6 6 0 -2.944026 -0.231355 -0.139841
7 1 0 2.952592 1.305656 0.096473
8 1 0 3.863108 -0.239715 0.431385
9 1 0 1.897987 -1.540966 -0.103195
10 1 0 0.190230 -0.309566 -1.476267
11 1 0 0.640277 1.197280 -0.703671
12 1 0 -0.640340 -1.197966 0.703397
13 1 0 -0.191014 0.308807 1.476525
14 1 0 -1.897335 1.541045 0.103443
15 1 0 -3.862944 0.240575 -0.431486
16 1 0 -2.952391 -1.305215 -0.098697
---------------------------------------------------------------------
Rotational constants (GHZ): 15.6436270 1.3718061 1.3556439
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2431049092 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
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=4687201.
SCF Done: E(RHF) = -231.692513621 A.U. after 10 cycles
Convg = 0.9482D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000031253 -0.000280625 0.000095850
2 6 -0.000002938 -0.000092396 -0.000065428
3 6 0.000242001 -0.000045122 -0.000120764
4 6 -0.000276729 0.000072054 0.000056121
5 6 0.000035899 -0.000044732 0.000248288
6 6 0.000001917 0.000163956 -0.000120616
7 1 -0.000002530 0.000136046 -0.000003240
8 1 -0.000000404 -0.000046424 0.000035346
9 1 -0.000013590 0.000183288 -0.000005337
10 1 0.000155466 0.000040819 -0.000132115
11 1 -0.000111071 0.000127512 -0.000104526
12 1 0.000056869 -0.000105766 0.000130736
13 1 -0.000062197 -0.000044550 0.000040408
14 1 0.000001465 -0.000085508 -0.000022222
15 1 0.000001096 0.000054705 -0.000036801
16 1 0.000005999 -0.000033257 0.000004300
-------------------------------------------------------------------
Cartesian Forces: Max 0.000280625 RMS 0.000107924
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000355172 RMS 0.000099650
Search for a local minimum.
Step number 3 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3
DE= -3.95D-05 DEPred=-3.08D-05 R= 1.29D+00
SS= 1.41D+00 RLast= 7.61D-02 DXNew= 7.7361D-01 2.2818D-01
Trust test= 1.29D+00 RLast= 7.61D-02 DXMaxT set to 4.60D-01
Eigenvalues --- 0.00230 0.00291 0.00636 0.01729 0.01767
Eigenvalues --- 0.03193 0.03195 0.03226 0.03290 0.04216
Eigenvalues --- 0.05027 0.05451 0.05527 0.09064 0.09212
Eigenvalues --- 0.12736 0.13709 0.15919 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16130 0.21864 0.22000
Eigenvalues --- 0.22308 0.23453 0.27290 0.31370 0.31591
Eigenvalues --- 0.35371 0.35400 0.35451 0.36481 0.36510
Eigenvalues --- 0.36634 0.36636 0.36785 0.36799 0.36921
Eigenvalues --- 0.62799 0.628581000.000001000.000001000.00000
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
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-2.73919850D-06.
DIIS coeffs: 1.40653 -0.40653
Iteration 1 RMS(Cart)= 0.01496441 RMS(Int)= 0.00007564
Iteration 2 RMS(Cart)= 0.00010623 RMS(Int)= 0.00000153
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48736 -0.00013 -0.00010 -0.00028 -0.00038 2.48698
R2 2.03088 0.00000 0.00001 -0.00001 0.00000 2.03087
R3 2.02842 -0.00002 -0.00003 -0.00006 -0.00009 2.02833
R4 2.85178 -0.00007 0.00025 -0.00046 -0.00021 2.85158
R5 2.03504 -0.00001 0.00014 0.00006 0.00021 2.03524
R6 2.93502 0.00016 0.00048 0.00049 0.00097 2.93599
R7 2.05133 -0.00012 0.00035 -0.00049 -0.00014 2.05119
R8 2.04952 0.00013 -0.00038 0.00054 0.00017 2.04968
R9 2.85163 -0.00001 0.00023 -0.00017 0.00006 2.85169
R10 2.04954 0.00011 -0.00045 0.00055 0.00010 2.04964
R11 2.05118 -0.00006 0.00028 -0.00030 -0.00002 2.05117
R12 2.48741 -0.00015 -0.00006 -0.00034 -0.00039 2.48702
R13 2.03496 0.00002 0.00003 0.00017 0.00021 2.03517
R14 2.02843 -0.00002 0.00000 -0.00007 -0.00008 2.02835
R15 2.03085 0.00001 -0.00001 0.00002 0.00001 2.03086
A1 2.12594 0.00002 -0.00008 0.00020 0.00012 2.12606
A2 2.12741 -0.00004 0.00002 -0.00036 -0.00035 2.12706
A3 2.02982 0.00002 0.00006 0.00018 0.00024 2.03006
A4 2.17755 0.00001 0.00086 0.00020 0.00105 2.17860
A5 2.08888 0.00000 0.00018 0.00010 0.00028 2.08916
A6 2.01654 -0.00001 -0.00098 -0.00031 -0.00129 2.01525
A7 1.94083 0.00036 -0.00067 0.00126 0.00059 1.94141
A8 1.92223 -0.00022 0.00137 -0.00242 -0.00105 1.92119
A9 1.91970 -0.00005 0.00006 0.00047 0.00052 1.92023
A10 1.89051 -0.00005 0.00121 -0.00115 0.00007 1.89058
A11 1.90978 -0.00014 -0.00184 0.00099 -0.00085 1.90893
A12 1.87952 0.00011 -0.00010 0.00082 0.00071 1.88023
A13 1.94082 0.00035 0.00025 0.00106 0.00131 1.94213
A14 1.90949 -0.00009 -0.00206 0.00093 -0.00113 1.90837
A15 1.89111 -0.00014 0.00184 -0.00165 0.00019 1.89131
A16 1.92024 -0.00012 -0.00028 0.00002 -0.00026 1.91998
A17 1.92133 -0.00012 0.00031 -0.00107 -0.00076 1.92057
A18 1.87958 0.00010 -0.00005 0.00068 0.00063 1.88021
A19 2.17738 0.00007 0.00113 0.00051 0.00163 2.17901
A20 2.01667 -0.00005 -0.00139 -0.00049 -0.00188 2.01479
A21 2.08890 -0.00001 0.00024 0.00008 0.00032 2.08922
A22 2.12743 -0.00004 0.00007 -0.00037 -0.00030 2.12713
A23 2.12594 0.00002 -0.00011 0.00017 0.00007 2.12600
A24 2.02981 0.00002 0.00004 0.00020 0.00023 2.03004
D1 -0.02697 0.00013 0.00128 0.00358 0.00487 -0.02210
D2 3.13806 0.00010 -0.00127 0.00391 0.00264 3.14070
D3 3.12002 0.00005 0.00120 0.00065 0.00185 3.12186
D4 0.00186 0.00003 -0.00136 0.00098 -0.00038 0.00148
D5 -1.95981 -0.00009 -0.00816 -0.01994 -0.02810 -1.98791
D6 2.22749 -0.00011 -0.01015 -0.01773 -0.02788 2.19962
D7 0.15860 -0.00007 -0.01089 -0.01754 -0.02843 0.13017
D8 1.15921 -0.00007 -0.00569 -0.02025 -0.02594 1.13327
D9 -0.93667 -0.00009 -0.00767 -0.01804 -0.02571 -0.96238
D10 -3.00556 -0.00005 -0.00842 -0.01785 -0.02627 -3.03183
D11 3.14096 0.00004 -0.00065 0.00139 0.00074 -3.14148
D12 -1.01754 0.00006 -0.00223 0.00273 0.00051 -1.01704
D13 1.02712 0.00006 -0.00238 0.00313 0.00075 1.02787
D14 -1.02765 -0.00005 0.00142 -0.00157 -0.00015 -1.02780
D15 1.09703 -0.00003 -0.00016 -0.00023 -0.00038 1.09665
D16 -3.14149 -0.00003 -0.00031 0.00017 -0.00014 3.14155
D17 1.01676 -0.00003 0.00097 -0.00070 0.00027 1.01703
D18 3.14144 -0.00001 -0.00061 0.00065 0.00004 3.14148
D19 -1.09708 -0.00001 -0.00076 0.00104 0.00028 -1.09680
D20 1.95936 0.00013 0.00661 0.02172 0.02833 1.98768
D21 -1.15851 0.00007 0.00717 0.01718 0.02435 -1.13416
D22 -0.15905 0.00009 0.00923 0.01983 0.02906 -0.12999
D23 3.00627 0.00002 0.00979 0.01529 0.02508 3.03135
D24 -2.22779 0.00011 0.00928 0.01963 0.02891 -2.19888
D25 0.93753 0.00005 0.00984 0.01510 0.02494 0.96246
D26 -3.11975 -0.00008 0.00143 -0.00473 -0.00330 -3.12305
D27 0.02559 -0.00006 0.00103 -0.00379 -0.00276 0.02284
D28 -0.00280 -0.00002 0.00084 -0.00003 0.00081 -0.00199
D29 -3.14064 0.00000 0.00043 0.00092 0.00135 -3.13929
Item Value Threshold Converged?
Maximum Force 0.000355 0.000450 YES
RMS Force 0.000100 0.000300 YES
Maximum Displacement 0.040712 0.001800 NO
RMS Displacement 0.014955 0.001200 NO
Predicted change in Energy=-1.459196D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.085974 0.731697 -1.523901
2 6 0 1.915609 0.764295 -0.219330
3 6 0 0.576027 0.754986 0.475279
4 6 0 0.318022 2.094928 1.218137
5 6 0 -1.021364 2.086563 1.913263
6 6 0 -1.191777 2.119418 3.217842
7 1 0 1.254627 0.674899 -2.202574
8 1 0 3.062425 0.758183 -1.968780
9 1 0 2.773330 0.820487 0.429588
10 1 0 0.538616 -0.050621 1.201763
11 1 0 -0.215484 0.585670 -0.246732
12 1 0 1.109719 2.263660 1.940049
13 1 0 0.355327 2.901055 0.492239
14 1 0 -1.879047 2.031472 1.264265
15 1 0 -2.168288 2.094683 3.662717
16 1 0 -0.360424 2.176438 3.896483
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316051 0.000000
3 C 2.505434 1.508989 0.000000
4 C 3.535933 2.527682 1.553657 0.000000
5 C 4.827556 3.862920 2.528350 1.509047 0.000000
6 C 5.929042 4.827665 3.536730 2.505776 1.316073
7 H 1.074691 2.092401 2.763658 3.820337 4.910503
8 H 1.073348 2.091841 3.486489 4.413057 5.788970
9 H 2.072790 1.077004 2.198753 2.876551 4.266607
10 H 3.230415 2.140024 1.085440 2.156922 2.739950
11 H 2.636131 2.138741 1.084646 2.169869 2.750945
12 H 3.911384 2.749631 2.169441 1.084625 2.138596
13 H 3.430170 2.739808 2.157454 1.085430 2.139622
14 H 5.018433 4.266873 2.877378 2.198469 1.076965
15 H 6.845251 5.789510 4.414273 3.486790 2.091911
16 H 6.119861 4.910640 3.821270 2.764140 2.092386
6 7 8 9 10
6 C 0.000000
7 H 6.119839 0.000000
8 H 6.844869 1.824754 0.000000
9 H 5.018331 3.042355 2.416532 0.000000
10 H 3.430438 3.553668 4.132326 2.519728 0.000000
11 H 3.912647 2.448367 3.706736 3.073362 1.752618
12 H 2.636369 4.439198 4.621522 2.670551 2.495420
13 H 3.230077 3.609228 4.239917 3.190520 3.041284
14 H 2.072809 4.866125 6.040860 4.879321 3.191256
15 H 1.073359 6.937850 7.801304 6.041215 4.240985
16 H 1.074687 6.485484 6.937482 4.866043 3.609651
11 12 13 14 15
11 H 0.000000
12 H 3.058402 0.000000
13 H 2.496580 1.752578 0.000000
14 H 2.672246 3.072998 2.518854 0.000000
15 H 4.623240 3.706948 4.131682 2.416656 0.000000
16 H 4.440471 2.448788 3.553343 3.042335 1.824747
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.952509 -0.222282 -0.145144
2 6 0 1.869194 0.457140 0.165992
3 6 0 0.541776 -0.158828 0.534222
4 6 0 -0.541347 0.158481 -0.533491
5 6 0 -1.869294 -0.456971 -0.166069
6 6 0 -2.952716 0.222429 0.144830
7 1 0 2.968775 -1.296829 -0.138409
8 1 0 3.868881 0.265754 -0.417466
9 1 0 1.891248 1.533781 0.148842
10 1 0 0.203127 0.229348 1.489638
11 1 0 0.645853 -1.233969 0.632685
12 1 0 -0.645075 1.233682 -0.631444
13 1 0 -0.203344 -0.229390 -1.489247
14 1 0 -1.891573 -1.533585 -0.149999
15 1 0 -3.869609 -0.265582 0.415481
16 1 0 -2.969017 1.296970 0.137874
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8172240 1.3662254 1.3495328
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.1346557512 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
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=4687201.
SCF Done: E(RHF) = -231.692531752 A.U. after 12 cycles
Convg = 0.7175D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000053829 0.000029916 -0.000103399
2 6 -0.000036873 -0.000096369 0.000271490
3 6 -0.000012197 0.000420250 -0.000033711
4 6 -0.000041342 -0.000338305 0.000168549
5 6 0.000020804 0.000032113 -0.000323888
6 6 0.000091948 0.000118904 0.000063819
7 1 0.000023094 0.000023369 0.000000203
8 1 0.000018704 -0.000095645 -0.000008168
9 1 -0.000001238 0.000050279 -0.000091144
10 1 0.000088768 -0.000031674 -0.000032791
11 1 -0.000001476 -0.000034929 -0.000096262
12 1 0.000025109 0.000066453 0.000106679
13 1 -0.000043544 -0.000013075 -0.000024064
14 1 -0.000051232 -0.000086739 0.000099909
15 1 -0.000010730 0.000046855 -0.000005247
16 1 -0.000015967 -0.000091403 0.000008023
-------------------------------------------------------------------
Cartesian Forces: Max 0.000420250 RMS 0.000116053
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000269378 RMS 0.000076196
Search for a local minimum.
Step number 4 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -1.81D-05 DEPred=-1.46D-05 R= 1.24D+00
SS= 1.41D+00 RLast= 9.38D-02 DXNew= 7.7361D-01 2.8143D-01
Trust test= 1.24D+00 RLast= 9.38D-02 DXMaxT set to 4.60D-01
Eigenvalues --- 0.00215 0.00230 0.00636 0.01723 0.01775
Eigenvalues --- 0.03194 0.03223 0.03253 0.03288 0.04225
Eigenvalues --- 0.05078 0.05452 0.05530 0.09084 0.09308
Eigenvalues --- 0.12725 0.13822 0.15992 0.15999 0.16000
Eigenvalues --- 0.16000 0.16009 0.16486 0.21920 0.22014
Eigenvalues --- 0.22482 0.23900 0.27839 0.31382 0.31770
Eigenvalues --- 0.35374 0.35400 0.35478 0.36489 0.36538
Eigenvalues --- 0.36634 0.36639 0.36797 0.36805 0.37166
Eigenvalues --- 0.62854 0.630851000.000001000.000001000.00000
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
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-1.02549477D-06.
DIIS coeffs: 1.40036 -0.50199 0.10162
Iteration 1 RMS(Cart)= 0.00652692 RMS(Int)= 0.00001411
Iteration 2 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000056
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48698 0.00011 -0.00013 0.00028 0.00015 2.48713
R2 2.03087 -0.00002 0.00000 -0.00006 -0.00007 2.03080
R3 2.02833 0.00002 -0.00003 0.00007 0.00005 2.02838
R4 2.85158 -0.00008 -0.00015 -0.00012 -0.00026 2.85131
R5 2.03524 -0.00005 0.00005 -0.00014 -0.00009 2.03515
R6 2.93599 -0.00018 0.00027 -0.00092 -0.00065 2.93533
R7 2.05119 0.00000 -0.00014 0.00030 0.00015 2.05134
R8 2.04968 0.00007 0.00016 -0.00005 0.00011 2.04979
R9 2.85169 -0.00010 -0.00003 -0.00033 -0.00036 2.85132
R10 2.04964 0.00010 0.00015 0.00004 0.00020 2.04984
R11 2.05117 0.00000 -0.00008 0.00022 0.00014 2.05131
R12 2.48702 0.00006 -0.00014 0.00021 0.00007 2.48708
R13 2.03517 -0.00001 0.00007 -0.00007 0.00000 2.03517
R14 2.02835 0.00001 -0.00003 0.00004 0.00001 2.02837
R15 2.03086 -0.00001 0.00001 -0.00005 -0.00005 2.03082
A1 2.12606 0.00002 0.00007 0.00004 0.00011 2.12617
A2 2.12706 0.00000 -0.00014 0.00008 -0.00006 2.12700
A3 2.03006 -0.00001 0.00008 -0.00013 -0.00005 2.03001
A4 2.17860 -0.00008 0.00021 -0.00015 0.00006 2.17866
A5 2.08916 -0.00003 0.00007 -0.00030 -0.00023 2.08893
A6 2.01525 0.00011 -0.00027 0.00050 0.00022 2.01547
A7 1.94141 0.00027 0.00040 0.00084 0.00125 1.94266
A8 1.92119 -0.00014 -0.00076 -0.00035 -0.00112 1.92007
A9 1.92023 -0.00012 0.00020 -0.00085 -0.00066 1.91957
A10 1.89058 -0.00005 -0.00028 0.00053 0.00026 1.89084
A11 1.90893 -0.00001 0.00012 0.00009 0.00021 1.90914
A12 1.88023 0.00005 0.00031 -0.00027 0.00004 1.88027
A13 1.94213 0.00014 0.00046 0.00040 0.00086 1.94299
A14 1.90837 0.00006 0.00006 0.00057 0.00063 1.90899
A15 1.89131 -0.00009 -0.00038 0.00005 -0.00033 1.89098
A16 1.91998 -0.00009 -0.00004 -0.00027 -0.00030 1.91968
A17 1.92057 -0.00005 -0.00038 -0.00058 -0.00096 1.91960
A18 1.88021 0.00003 0.00027 -0.00017 0.00009 1.88030
A19 2.17901 -0.00017 0.00037 -0.00069 -0.00032 2.17869
A20 2.01479 0.00020 -0.00041 0.00101 0.00060 2.01539
A21 2.08922 -0.00003 0.00007 -0.00033 -0.00026 2.08895
A22 2.12713 -0.00002 -0.00014 -0.00003 -0.00017 2.12696
A23 2.12600 0.00003 0.00005 0.00013 0.00019 2.12619
A24 2.03004 -0.00001 0.00008 -0.00010 -0.00001 2.03003
D1 -0.02210 0.00003 0.00163 0.00077 0.00240 -0.01971
D2 3.14070 0.00000 0.00137 -0.00212 -0.00075 3.13995
D3 3.12186 0.00010 0.00044 0.00444 0.00488 3.12675
D4 0.00148 0.00007 0.00019 0.00155 0.00174 0.00322
D5 -1.98791 -0.00006 -0.00921 -0.00377 -0.01298 -2.00089
D6 2.19962 -0.00008 -0.00862 -0.00474 -0.01337 2.18625
D7 0.13017 0.00003 -0.00866 -0.00367 -0.01233 0.11784
D8 1.13327 -0.00003 -0.00896 -0.00100 -0.00996 1.12332
D9 -0.96238 -0.00005 -0.00838 -0.00197 -0.01035 -0.97273
D10 -3.03183 0.00006 -0.00841 -0.00090 -0.00931 -3.04114
D11 -3.14148 0.00000 0.00046 -0.00101 -0.00055 3.14116
D12 -1.01704 0.00002 0.00076 -0.00070 0.00006 -1.01698
D13 1.02787 0.00004 0.00089 -0.00056 0.00033 1.02820
D14 -1.02780 -0.00004 -0.00041 -0.00057 -0.00099 -1.02879
D15 1.09665 -0.00002 -0.00011 -0.00027 -0.00038 1.09626
D16 3.14155 0.00000 0.00002 -0.00013 -0.00011 3.14144
D17 1.01703 -0.00002 -0.00013 -0.00055 -0.00068 1.01635
D18 3.14148 0.00000 0.00017 -0.00024 -0.00007 3.14141
D19 -1.09680 0.00002 0.00030 -0.00011 0.00020 -1.09661
D20 1.98768 0.00008 0.00969 0.00285 0.01254 2.00022
D21 -1.13416 0.00007 0.00796 0.00380 0.01176 -1.12240
D22 -0.12999 -0.00003 0.00933 0.00205 0.01138 -0.11861
D23 3.03135 -0.00004 0.00759 0.00300 0.01060 3.04195
D24 -2.19888 0.00003 0.00926 0.00279 0.01204 -2.18684
D25 0.96246 0.00002 0.00752 0.00374 0.01126 0.97372
D26 -3.12305 -0.00005 -0.00168 -0.00009 -0.00177 -3.12482
D27 0.02284 -0.00008 -0.00136 -0.00212 -0.00348 0.01935
D28 -0.00199 -0.00003 0.00011 -0.00106 -0.00095 -0.00294
D29 -3.13929 -0.00007 0.00043 -0.00309 -0.00266 3.14123
Item Value Threshold Converged?
Maximum Force 0.000269 0.000450 YES
RMS Force 0.000076 0.000300 YES
Maximum Displacement 0.017515 0.001800 NO
RMS Displacement 0.006525 0.001200 NO
Predicted change in Energy=-2.828990D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.087230 0.728648 -1.526308
2 6 0 1.915812 0.768445 -0.221993
3 6 0 0.575959 0.757882 0.471773
4 6 0 0.318428 2.093268 1.222237
5 6 0 -1.021608 2.083397 1.915671
6 6 0 -1.193356 2.122642 3.219933
7 1 0 1.256597 0.666544 -2.205333
8 1 0 3.064114 0.751982 -1.970472
9 1 0 2.773090 0.829118 0.427028
10 1 0 0.537606 -0.052238 1.193293
11 1 0 -0.214983 0.593328 -0.252047
12 1 0 1.109355 2.257598 1.946162
13 1 0 0.356908 2.903492 0.500864
14 1 0 -1.878678 2.022203 1.266406
15 1 0 -2.170322 2.098087 3.663836
16 1 0 -0.362860 2.183413 3.899257
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316133 0.000000
3 C 2.505419 1.508851 0.000000
4 C 3.541941 2.528357 1.553311 0.000000
5 C 4.831918 3.863566 2.528646 1.508855 0.000000
6 C 5.935678 4.831939 3.541953 2.505423 1.316107
7 H 1.074655 2.092507 2.763784 3.829351 4.917352
8 H 1.073373 2.091901 3.486476 4.419415 5.793781
9 H 2.072684 1.076956 2.198741 2.873290 4.264857
10 H 3.226043 2.139161 1.085521 2.156866 2.741152
11 H 2.634813 2.138191 1.084704 2.169760 2.751354
12 H 3.918160 2.751153 2.169673 1.084729 2.138289
13 H 3.439969 2.740644 2.156959 1.085505 2.138817
14 H 5.020057 4.264435 2.873185 2.198699 1.076967
15 H 6.851256 5.793454 4.418990 3.486447 2.091852
16 H 6.128299 4.917234 3.828991 2.763823 2.092503
6 7 8 9 10
6 C 0.000000
7 H 6.128295 0.000000
8 H 6.851647 1.824713 0.000000
9 H 5.020579 3.042286 2.416330 0.000000
10 H 3.440000 3.547429 4.127884 2.522170 0.000000
11 H 3.917992 2.446678 3.705488 3.073324 1.752756
12 H 2.634992 4.448375 4.629037 2.667646 2.495806
13 H 3.225892 3.624483 4.250349 3.185344 3.041126
14 H 2.072685 4.870393 6.043347 4.875137 3.185448
15 H 1.073366 6.945518 7.807481 6.043553 4.249747
16 H 1.074661 6.495348 6.945997 4.870798 3.623702
11 12 13 14 15
11 H 0.000000
12 H 3.058723 0.000000
13 H 2.496156 1.752782 0.000000
14 H 2.667445 3.073406 2.522017 0.000000
15 H 4.628368 3.705689 4.127949 2.416296 0.000000
16 H 4.447872 2.446938 3.547627 3.042301 1.824725
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.956089 0.219054 -0.146641
2 6 0 -1.870003 -0.454007 0.168974
3 6 0 -0.543737 0.169457 0.528063
4 6 0 0.543738 -0.169773 -0.527918
5 6 0 1.870060 0.453998 -0.169553
6 6 0 2.956153 -0.218739 0.146620
7 1 0 -2.975069 1.293523 -0.152824
8 1 0 -3.872802 -0.274489 -0.407755
9 1 0 -1.889920 -1.530773 0.165468
10 1 0 -0.209359 -0.198584 1.492995
11 1 0 -0.648725 1.246423 0.603577
12 1 0 0.648751 -1.246780 -0.603187
13 1 0 0.209422 0.198071 -1.492928
14 1 0 1.889525 1.530782 -0.165636
15 1 0 3.872381 0.275101 0.408849
16 1 0 2.975068 -1.293207 0.154174
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8980944 1.3640107 1.3468721
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0959761374 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
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=4687201.
SCF Done: E(RHF) = -231.692534898 A.U. after 13 cycles
Convg = 0.4062D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000019603 -0.000105479 0.000001121
2 6 0.000034887 -0.000143282 0.000090319
3 6 -0.000038423 0.000313588 0.000003642
4 6 0.000003008 -0.000202609 0.000012285
5 6 -0.000014434 -0.000034563 -0.000109873
6 6 0.000021664 -0.000050356 0.000036707
7 1 -0.000000057 0.000052038 -0.000006553
8 1 -0.000001545 0.000044975 -0.000000851
9 1 0.000017194 0.000042975 -0.000043727
10 1 0.000036887 -0.000013339 -0.000016562
11 1 -0.000015950 -0.000039600 -0.000029439
12 1 -0.000006984 0.000048512 0.000024131
13 1 0.000012550 0.000006197 -0.000015085
14 1 -0.000017230 0.000026274 0.000048173
15 1 -0.000004909 0.000033171 0.000005642
16 1 -0.000007054 0.000021499 0.000000072
-------------------------------------------------------------------
Cartesian Forces: Max 0.000313588 RMS 0.000068007
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000127355 RMS 0.000036293
Search for a local minimum.
Step number 5 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -3.15D-06 DEPred=-2.83D-06 R= 1.11D+00
SS= 1.41D+00 RLast= 4.08D-02 DXNew= 7.7361D-01 1.2248D-01
Trust test= 1.11D+00 RLast= 4.08D-02 DXMaxT set to 4.60D-01
Eigenvalues --- 0.00202 0.00231 0.00637 0.01716 0.01846
Eigenvalues --- 0.03149 0.03195 0.03237 0.03648 0.04258
Eigenvalues --- 0.05006 0.05451 0.05549 0.09032 0.09150
Eigenvalues --- 0.12698 0.13848 0.15981 0.15999 0.16000
Eigenvalues --- 0.16002 0.16010 0.16097 0.21399 0.21923
Eigenvalues --- 0.22079 0.22829 0.27758 0.31385 0.31704
Eigenvalues --- 0.35353 0.35402 0.35477 0.36447 0.36512
Eigenvalues --- 0.36634 0.36638 0.36759 0.36803 0.36835
Eigenvalues --- 0.62887 0.630321000.000001000.000001000.00000
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
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
RFO step: Lambda=-2.44343526D-07.
DIIS coeffs: 0.92069 0.22293 -0.24939 0.10577
Iteration 1 RMS(Cart)= 0.00076890 RMS(Int)= 0.00000057
Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48713 0.00000 -0.00004 0.00007 0.00003 2.48717
R2 2.03080 0.00000 0.00000 -0.00001 0.00000 2.03080
R3 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839
R4 2.85131 0.00001 -0.00007 0.00010 0.00002 2.85134
R5 2.03515 -0.00001 0.00000 -0.00004 -0.00004 2.03511
R6 2.93533 -0.00013 0.00007 -0.00057 -0.00050 2.93483
R7 2.05134 0.00000 -0.00012 0.00017 0.00005 2.05139
R8 2.04979 0.00004 0.00011 -0.00004 0.00007 2.04986
R9 2.85132 0.00001 -0.00002 0.00002 0.00000 2.85133
R10 2.04984 0.00002 0.00012 -0.00009 0.00003 2.04987
R11 2.05131 0.00002 -0.00009 0.00017 0.00008 2.05139
R12 2.48708 0.00004 -0.00005 0.00013 0.00008 2.48716
R13 2.03517 -0.00002 0.00002 -0.00007 -0.00005 2.03512
R14 2.02837 0.00001 -0.00001 0.00003 0.00002 2.02839
R15 2.03082 0.00000 0.00001 -0.00002 -0.00002 2.03080
A1 2.12617 0.00001 0.00003 0.00002 0.00005 2.12621
A2 2.12700 0.00000 -0.00005 0.00004 -0.00001 2.12698
A3 2.03001 0.00000 0.00002 -0.00005 -0.00003 2.02998
A4 2.17866 -0.00006 -0.00008 -0.00015 -0.00023 2.17843
A5 2.08893 -0.00002 0.00001 -0.00019 -0.00018 2.08875
A6 2.01547 0.00008 0.00005 0.00033 0.00039 2.01586
A7 1.94266 0.00013 0.00016 0.00053 0.00069 1.94335
A8 1.92007 -0.00007 -0.00042 -0.00019 -0.00061 1.91946
A9 1.91957 -0.00004 0.00011 -0.00027 -0.00016 1.91941
A10 1.89084 -0.00002 -0.00033 0.00039 0.00006 1.89090
A11 1.90914 -0.00001 0.00034 -0.00018 0.00016 1.90930
A12 1.88027 0.00001 0.00013 -0.00029 -0.00017 1.88010
A13 1.94299 0.00005 0.00005 0.00029 0.00034 1.94333
A14 1.90899 0.00003 0.00032 -0.00001 0.00031 1.90931
A15 1.89098 -0.00003 -0.00043 0.00032 -0.00011 1.89087
A16 1.91968 -0.00004 0.00006 -0.00032 -0.00026 1.91941
A17 1.91960 0.00000 -0.00011 0.00001 -0.00010 1.91950
A18 1.88030 -0.00001 0.00010 -0.00029 -0.00020 1.88010
A19 2.17869 -0.00006 -0.00003 -0.00023 -0.00026 2.17843
A20 2.01539 0.00008 0.00004 0.00042 0.00046 2.01585
A21 2.08895 -0.00002 0.00000 -0.00019 -0.00019 2.08877
A22 2.12696 0.00000 -0.00005 0.00006 0.00001 2.12698
A23 2.12619 0.00000 0.00002 0.00001 0.00003 2.12622
A24 2.03003 -0.00001 0.00003 -0.00007 -0.00005 2.02998
D1 -0.01971 0.00003 0.00018 0.00060 0.00078 -0.01893
D2 3.13995 0.00006 0.00077 0.00094 0.00171 -3.14152
D3 3.12675 -0.00005 -0.00043 -0.00069 -0.00112 3.12563
D4 0.00322 -0.00002 0.00016 -0.00035 -0.00018 0.00304
D5 -2.00089 0.00000 -0.00088 0.00016 -0.00073 -2.00162
D6 2.18625 -0.00001 -0.00030 -0.00054 -0.00085 2.18541
D7 0.11784 0.00005 -0.00027 0.00010 -0.00017 0.11767
D8 1.12332 -0.00003 -0.00146 -0.00017 -0.00163 1.12168
D9 -0.97273 -0.00004 -0.00088 -0.00088 -0.00175 -0.97448
D10 -3.04114 0.00002 -0.00084 -0.00023 -0.00108 -3.04222
D11 3.14116 0.00002 0.00032 0.00016 0.00048 -3.14155
D12 -1.01698 0.00002 0.00065 -0.00006 0.00059 -1.01639
D13 1.02820 0.00001 0.00070 -0.00024 0.00046 1.02866
D14 -1.02879 0.00000 -0.00031 0.00051 0.00019 -1.02859
D15 1.09626 0.00000 0.00002 0.00029 0.00030 1.09657
D16 3.14144 -0.00001 0.00007 0.00011 0.00018 -3.14157
D17 1.01635 0.00000 -0.00016 0.00028 0.00012 1.01647
D18 3.14141 -0.00001 0.00017 0.00006 0.00023 -3.14155
D19 -1.09661 -0.00001 0.00022 -0.00012 0.00010 -1.09650
D20 2.00022 0.00003 0.00135 0.00022 0.00157 2.00180
D21 -1.12240 0.00001 0.00070 -0.00012 0.00058 -1.12182
D22 -0.11861 -0.00002 0.00087 0.00026 0.00113 -0.11749
D23 3.04195 -0.00004 0.00022 -0.00008 0.00013 3.04208
D24 -2.18684 0.00002 0.00078 0.00081 0.00159 -2.18525
D25 0.97372 0.00000 0.00013 0.00047 0.00060 0.97432
D26 -3.12482 -0.00004 -0.00071 -0.00064 -0.00134 -3.12616
D27 0.01935 0.00001 -0.00039 0.00008 -0.00031 0.01905
D28 -0.00294 -0.00002 -0.00003 -0.00028 -0.00030 -0.00324
D29 3.14123 0.00003 0.00029 0.00044 0.00073 -3.14122
Item Value Threshold Converged?
Maximum Force 0.000127 0.000450 YES
RMS Force 0.000036 0.000300 YES
Maximum Displacement 0.002483 0.001800 NO
RMS Displacement 0.000769 0.001200 YES
Predicted change in Energy=-4.136929D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.087554 0.728045 -1.526397
2 6 0 1.916049 0.768144 -0.222084
3 6 0 0.575974 0.758106 0.471288
4 6 0 0.318158 2.092717 1.222485
5 6 0 -1.021889 2.082637 1.915896
6 6 0 -1.193356 2.122927 3.220207
7 1 0 1.256955 0.666771 -2.205534
8 1 0 3.064447 0.752018 -1.970517
9 1 0 2.773357 0.829554 0.426795
10 1 0 0.537469 -0.052588 1.192193
11 1 0 -0.214723 0.593809 -0.252914
12 1 0 1.108877 2.257038 1.946662
13 1 0 0.356646 2.903389 0.501552
14 1 0 -1.879220 2.021334 1.267030
15 1 0 -2.170255 2.099401 3.664338
16 1 0 -0.362749 2.184510 3.899307
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316151 0.000000
3 C 2.505298 1.508862 0.000000
4 C 3.542519 2.528740 1.553046 0.000000
5 C 4.832487 3.863978 2.528724 1.508856 0.000000
6 C 5.936354 4.832514 3.542572 2.505290 1.316150
7 H 1.074652 2.092548 2.763594 3.829618 4.917722
8 H 1.073377 2.091912 3.486394 4.419823 5.794212
9 H 2.072580 1.076936 2.198994 2.873448 4.265153
10 H 3.225349 2.138752 1.085547 2.156699 2.741265
11 H 2.634436 2.138114 1.084741 2.169675 2.751702
12 H 3.918899 2.751689 2.169681 1.084745 2.138113
13 H 3.441038 2.741288 2.156678 1.085548 2.138776
14 H 5.021068 4.265209 2.873487 2.198988 1.076940
15 H 6.852246 5.794342 4.420002 3.486386 2.091907
16 H 6.128910 4.917812 3.829771 2.763592 2.092549
6 7 8 9 10
6 C 0.000000
7 H 6.128872 0.000000
8 H 6.852145 1.824699 0.000000
9 H 5.021033 3.042224 2.416164 0.000000
10 H 3.441142 3.546785 4.127437 2.522539 0.000000
11 H 3.918991 2.446198 3.705151 3.073467 1.752699
12 H 2.634422 4.448776 4.629647 2.667995 2.496018
13 H 3.225323 3.625097 4.251083 3.185415 3.040968
14 H 2.072590 4.871256 6.044230 4.875736 3.185458
15 H 1.073377 6.946480 7.808273 6.044294 4.251391
16 H 1.074652 6.495849 6.946405 4.871284 3.625392
11 12 13 14 15
11 H 0.000000
12 H 3.058821 0.000000
13 H 2.495965 1.752702 0.000000
14 H 2.668072 3.073464 2.522513 0.000000
15 H 4.629879 3.705127 4.127328 2.416170 0.000000
16 H 4.448953 2.446174 3.546697 3.042234 1.824700
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.956466 -0.218754 -0.146644
2 6 0 1.870259 0.453967 0.169354
3 6 0 0.544024 -0.170207 0.527363
4 6 0 -0.544004 0.170165 -0.527291
5 6 0 -1.870241 -0.453966 -0.169235
6 6 0 -2.956476 0.218796 0.146575
7 1 0 2.975318 -1.293211 -0.154634
8 1 0 3.872961 0.275098 -0.407956
9 1 0 1.890096 1.530716 0.166078
10 1 0 0.210217 0.196424 1.493058
11 1 0 0.649376 -1.247270 0.601519
12 1 0 -0.649332 1.247232 -0.601479
13 1 0 -0.210181 -0.196498 -1.492970
14 1 0 -1.890131 -1.530718 -0.166056
15 1 0 -3.873108 -0.275027 0.407461
16 1 0 -2.975383 1.293254 0.154257
---------------------------------------------------------------------
Rotational constants (GHZ): 15.9067773 1.3637481 1.3465298
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0911026684 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
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=4687201.
SCF Done: E(RHF) = -231.692535270 A.U. after 13 cycles
Convg = 0.4050D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000008336 0.000033274 0.000003976
2 6 0.000012567 0.000014154 0.000002267
3 6 -0.000020413 0.000065604 0.000020994
4 6 0.000031419 -0.000084823 -0.000022525
5 6 -0.000015790 0.000010439 -0.000008562
6 6 0.000003871 0.000014348 -0.000004604
7 1 -0.000000051 -0.000014528 -0.000001283
8 1 -0.000000365 -0.000013210 0.000001278
9 1 0.000004953 -0.000012067 -0.000002666
10 1 -0.000006065 -0.000002896 0.000001812
11 1 -0.000003646 -0.000020259 -0.000010064
12 1 0.000001660 0.000019277 0.000008585
13 1 0.000000484 0.000004760 0.000002346
14 1 -0.000002645 0.000000108 0.000006749
15 1 0.000001440 -0.000009854 0.000000205
16 1 0.000000918 -0.000004327 0.000001492
-------------------------------------------------------------------
Cartesian Forces: Max 0.000084823 RMS 0.000019295
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000054464 RMS 0.000009542
Search for a local minimum.
Step number 6 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6
DE= -3.72D-07 DEPred=-4.14D-07 R= 8.98D-01
Trust test= 8.98D-01 RLast= 5.06D-03 DXMaxT set to 4.60D-01
Eigenvalues --- 0.00212 0.00231 0.00637 0.01714 0.01922
Eigenvalues --- 0.03193 0.03198 0.03245 0.04112 0.04608
Eigenvalues --- 0.04975 0.05452 0.05544 0.08506 0.09172
Eigenvalues --- 0.12784 0.13602 0.15262 0.15999 0.16000
Eigenvalues --- 0.16000 0.16013 0.16030 0.20327 0.22013
Eigenvalues --- 0.22195 0.22730 0.27102 0.31387 0.31713
Eigenvalues --- 0.35279 0.35401 0.35481 0.36415 0.36519
Eigenvalues --- 0.36632 0.36640 0.36740 0.36803 0.36841
Eigenvalues --- 0.62914 0.630291000.000001000.000001000.00000
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
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
RFO step: Lambda=-1.67791972D-08.
DIIS coeffs: 0.97281 0.09310 -0.11200 0.04388 0.00220
Iteration 1 RMS(Cart)= 0.00027033 RMS(Int)= 0.00000007
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.48717 -0.00001 0.00003 -0.00004 -0.00001 2.48716
R2 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080
R3 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02838
R4 2.85134 0.00001 -0.00001 0.00004 0.00003 2.85137
R5 2.03511 0.00000 -0.00002 0.00002 0.00000 2.03512
R6 2.93483 -0.00005 -0.00008 -0.00015 -0.00022 2.93461
R7 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140
R8 2.04986 0.00001 0.00000 0.00004 0.00004 2.04990
R9 2.85133 0.00001 -0.00003 0.00007 0.00004 2.85136
R10 2.04987 0.00001 0.00001 0.00001 0.00002 2.04989
R11 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140
R12 2.48716 0.00000 0.00002 -0.00002 0.00000 2.48716
R13 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511
R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839
R15 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080
A1 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622
A2 2.12698 0.00000 0.00001 -0.00002 -0.00001 2.12698
A3 2.02998 0.00000 -0.00001 0.00001 0.00000 2.02998
A4 2.17843 -0.00001 -0.00004 -0.00005 -0.00009 2.17834
A5 2.08875 0.00000 -0.00002 0.00001 -0.00001 2.08874
A6 2.01586 0.00001 0.00007 0.00004 0.00011 2.01596
A7 1.94335 -0.00001 0.00004 0.00000 0.00004 1.94338
A8 1.91946 0.00001 -0.00002 -0.00001 -0.00003 1.91944
A9 1.91941 -0.00001 -0.00006 0.00003 -0.00004 1.91938
A10 1.89090 0.00000 0.00001 -0.00003 -0.00002 1.89088
A11 1.90930 0.00002 0.00006 0.00009 0.00015 1.90945
A12 1.88010 -0.00001 -0.00003 -0.00008 -0.00010 1.88000
A13 1.94333 0.00000 -0.00001 0.00006 0.00005 1.94338
A14 1.90931 0.00001 0.00010 0.00006 0.00016 1.90946
A15 1.89087 0.00000 -0.00004 0.00004 0.00000 1.89087
A16 1.91941 -0.00001 0.00000 -0.00006 -0.00006 1.91936
A17 1.91950 0.00000 -0.00003 -0.00002 -0.00004 1.91946
A18 1.88010 -0.00001 -0.00002 -0.00008 -0.00010 1.88000
A19 2.17843 -0.00001 -0.00010 0.00001 -0.00009 2.17834
A20 2.01585 0.00001 0.00012 -0.00001 0.00011 2.01596
A21 2.08877 0.00000 -0.00003 0.00000 -0.00003 2.08874
A22 2.12698 0.00000 0.00000 0.00000 0.00001 2.12698
A23 2.12622 0.00000 0.00001 -0.00001 0.00000 2.12622
A24 2.02998 0.00000 -0.00001 0.00000 -0.00001 2.02998
D1 -0.01893 -0.00001 -0.00009 -0.00005 -0.00015 -0.01907
D2 -3.14152 -0.00002 -0.00021 -0.00017 -0.00038 3.14129
D3 3.12563 0.00001 0.00026 0.00005 0.00032 3.12594
D4 0.00304 0.00001 0.00014 -0.00006 0.00008 0.00312
D5 -2.00162 -0.00001 0.00050 -0.00019 0.00032 -2.00130
D6 2.18541 0.00000 0.00048 -0.00014 0.00034 2.18574
D7 0.11767 0.00001 0.00056 -0.00006 0.00050 0.11817
D8 1.12168 0.00000 0.00061 -0.00008 0.00054 1.12222
D9 -0.97448 0.00000 0.00059 -0.00003 0.00056 -0.97392
D10 -3.04222 0.00001 0.00067 0.00005 0.00072 -3.04150
D11 -3.14155 0.00000 -0.00008 0.00006 -0.00002 -3.14157
D12 -1.01639 0.00000 -0.00002 0.00007 0.00005 -1.01634
D13 1.02866 0.00000 -0.00001 0.00002 0.00001 1.02867
D14 -1.02859 0.00000 -0.00007 0.00003 -0.00004 -1.02864
D15 1.09657 0.00000 -0.00001 0.00004 0.00002 1.09659
D16 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158
D17 1.01647 0.00000 -0.00007 -0.00003 -0.00009 1.01638
D18 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158
D19 -1.09650 0.00000 0.00000 -0.00007 -0.00007 -1.09657
D20 2.00180 0.00000 -0.00056 0.00010 -0.00046 2.00134
D21 -1.12182 0.00001 -0.00040 0.00005 -0.00035 -1.12218
D22 -0.11749 -0.00001 -0.00067 0.00002 -0.00065 -0.11813
D23 3.04208 -0.00001 -0.00051 -0.00003 -0.00054 3.04154
D24 -2.18525 0.00000 -0.00063 0.00017 -0.00046 -2.18571
D25 0.97432 0.00000 -0.00048 0.00012 -0.00036 0.97396
D26 -3.12616 0.00001 0.00006 0.00021 0.00027 -3.12589
D27 0.01905 0.00000 -0.00010 0.00015 0.00005 0.01909
D28 -0.00324 0.00001 -0.00010 0.00026 0.00016 -0.00308
D29 -3.14122 -0.00001 -0.00026 0.00020 -0.00006 -3.14128
Item Value Threshold Converged?
Maximum Force 0.000054 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000807 0.001800 YES
RMS Displacement 0.000270 0.001200 YES
Predicted change in Energy=-2.818684D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3162 -DE/DX = 0.0 !
! R2 R(1,7) 1.0747 -DE/DX = 0.0 !
! R3 R(1,8) 1.0734 -DE/DX = 0.0 !
! R4 R(2,3) 1.5089 -DE/DX = 0.0 !
! R5 R(2,9) 1.0769 -DE/DX = 0.0 !
! R6 R(3,4) 1.553 -DE/DX = -0.0001 !
! R7 R(3,10) 1.0855 -DE/DX = 0.0 !
! R8 R(3,11) 1.0847 -DE/DX = 0.0 !
! R9 R(4,5) 1.5089 -DE/DX = 0.0 !
! R10 R(4,12) 1.0847 -DE/DX = 0.0 !
! R11 R(4,13) 1.0855 -DE/DX = 0.0 !
! R12 R(5,6) 1.3161 -DE/DX = 0.0 !
! R13 R(5,14) 1.0769 -DE/DX = 0.0 !
! R14 R(6,15) 1.0734 -DE/DX = 0.0 !
! R15 R(6,16) 1.0747 -DE/DX = 0.0 !
! A1 A(2,1,7) 121.8231 -DE/DX = 0.0 !
! A2 A(2,1,8) 121.8672 -DE/DX = 0.0 !
! A3 A(7,1,8) 116.3095 -DE/DX = 0.0 !
! A4 A(1,2,3) 124.815 -DE/DX = 0.0 !
! A5 A(1,2,9) 119.6768 -DE/DX = 0.0 !
! A6 A(3,2,9) 115.5 -DE/DX = 0.0 !
! A7 A(2,3,4) 111.3456 -DE/DX = 0.0 !
! A8 A(2,3,10) 109.977 -DE/DX = 0.0 !
! A9 A(2,3,11) 109.9742 -DE/DX = 0.0 !
! A10 A(4,3,10) 108.3405 -DE/DX = 0.0 !
! A11 A(4,3,11) 109.395 -DE/DX = 0.0 !
! A12 A(10,3,11) 107.722 -DE/DX = 0.0 !
! A13 A(3,4,5) 111.3448 -DE/DX = 0.0 !
! A14 A(3,4,12) 109.3952 -DE/DX = 0.0 !
! A15 A(3,4,13) 108.3388 -DE/DX = 0.0 !
! A16 A(5,4,12) 109.9744 -DE/DX = 0.0 !
! A17 A(5,4,13) 109.9792 -DE/DX = 0.0 !
! A18 A(12,4,13) 107.7218 -DE/DX = 0.0 !
! A19 A(4,5,6) 124.8148 -DE/DX = 0.0 !
! A20 A(4,5,14) 115.4997 -DE/DX = 0.0 !
! A21 A(6,5,14) 119.6776 -DE/DX = 0.0 !
! A22 A(5,6,15) 121.8668 -DE/DX = 0.0 !
! A23 A(5,6,16) 121.8234 -DE/DX = 0.0 !
! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 !
! D1 D(7,1,2,3) -1.0846 -DE/DX = 0.0 !
! D2 D(7,1,2,9) 180.0042 -DE/DX = 0.0 !
! D3 D(8,1,2,3) 179.0852 -DE/DX = 0.0 !
! D4 D(8,1,2,9) 0.174 -DE/DX = 0.0 !
! D5 D(1,2,3,4) -114.6841 -DE/DX = 0.0 !
! D6 D(1,2,3,10) 125.2146 -DE/DX = 0.0 !
! D7 D(1,2,3,11) 6.7418 -DE/DX = 0.0 !
! D8 D(9,2,3,4) 64.2678 -DE/DX = 0.0 !
! D9 D(9,2,3,10) -55.8335 -DE/DX = 0.0 !
! D10 D(9,2,3,11) -174.3063 -DE/DX = 0.0 !
! D11 D(2,3,4,5) -179.9975 -DE/DX = 0.0 !
! D12 D(2,3,4,12) -58.2348 -DE/DX = 0.0 !
! D13 D(2,3,4,13) 58.9379 -DE/DX = 0.0 !
! D14 D(10,3,4,5) -58.9341 -DE/DX = 0.0 !
! D15 D(10,3,4,12) 62.8286 -DE/DX = 0.0 !
! D16 D(10,3,4,13) -179.9987 -DE/DX = 0.0 !
! D17 D(11,3,4,5) 58.2396 -DE/DX = 0.0 !
! D18 D(11,3,4,12) -179.9977 -DE/DX = 0.0 !
! D19 D(11,3,4,13) -62.825 -DE/DX = 0.0 !
! D20 D(3,4,5,6) 114.6944 -DE/DX = 0.0 !
! D21 D(3,4,5,14) -64.2758 -DE/DX = 0.0 !
! D22 D(12,4,5,6) -6.7314 -DE/DX = 0.0 !
! D23 D(12,4,5,14) 174.2984 -DE/DX = 0.0 !
! D24 D(13,4,5,6) -125.2054 -DE/DX = 0.0 !
! D25 D(13,4,5,14) 55.8244 -DE/DX = 0.0 !
! D26 D(4,5,6,15) -179.1159 -DE/DX = 0.0 !
! D27 D(4,5,6,16) 1.0912 -DE/DX = 0.0 !
! D28 D(14,5,6,15) -0.1857 -DE/DX = 0.0 !
! D29 D(14,5,6,16) -179.9786 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.087554 0.728045 -1.526397
2 6 0 1.916049 0.768144 -0.222084
3 6 0 0.575974 0.758106 0.471288
4 6 0 0.318158 2.092717 1.222485
5 6 0 -1.021889 2.082637 1.915896
6 6 0 -1.193356 2.122927 3.220207
7 1 0 1.256955 0.666771 -2.205534
8 1 0 3.064447 0.752018 -1.970517
9 1 0 2.773357 0.829554 0.426795
10 1 0 0.537469 -0.052588 1.192193
11 1 0 -0.214723 0.593809 -0.252914
12 1 0 1.108877 2.257038 1.946662
13 1 0 0.356646 2.903389 0.501552
14 1 0 -1.879220 2.021334 1.267030
15 1 0 -2.170255 2.099401 3.664338
16 1 0 -0.362749 2.184510 3.899307
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316151 0.000000
3 C 2.505298 1.508862 0.000000
4 C 3.542519 2.528740 1.553046 0.000000
5 C 4.832487 3.863978 2.528724 1.508856 0.000000
6 C 5.936354 4.832514 3.542572 2.505290 1.316150
7 H 1.074652 2.092548 2.763594 3.829618 4.917722
8 H 1.073377 2.091912 3.486394 4.419823 5.794212
9 H 2.072580 1.076936 2.198994 2.873448 4.265153
10 H 3.225349 2.138752 1.085547 2.156699 2.741265
11 H 2.634436 2.138114 1.084741 2.169675 2.751702
12 H 3.918899 2.751689 2.169681 1.084745 2.138113
13 H 3.441038 2.741288 2.156678 1.085548 2.138776
14 H 5.021068 4.265209 2.873487 2.198988 1.076940
15 H 6.852246 5.794342 4.420002 3.486386 2.091907
16 H 6.128910 4.917812 3.829771 2.763592 2.092549
6 7 8 9 10
6 C 0.000000
7 H 6.128872 0.000000
8 H 6.852145 1.824699 0.000000
9 H 5.021033 3.042224 2.416164 0.000000
10 H 3.441142 3.546785 4.127437 2.522539 0.000000
11 H 3.918991 2.446198 3.705151 3.073467 1.752699
12 H 2.634422 4.448776 4.629647 2.667995 2.496018
13 H 3.225323 3.625097 4.251083 3.185415 3.040968
14 H 2.072590 4.871256 6.044230 4.875736 3.185458
15 H 1.073377 6.946480 7.808273 6.044294 4.251391
16 H 1.074652 6.495849 6.946405 4.871284 3.625392
11 12 13 14 15
11 H 0.000000
12 H 3.058821 0.000000
13 H 2.495965 1.752702 0.000000
14 H 2.668072 3.073464 2.522513 0.000000
15 H 4.629879 3.705127 4.127328 2.416170 0.000000
16 H 4.448953 2.446174 3.546697 3.042234 1.824700
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.956466 -0.218754 -0.146644
2 6 0 1.870259 0.453967 0.169354
3 6 0 0.544024 -0.170207 0.527363
4 6 0 -0.544004 0.170165 -0.527291
5 6 0 -1.870241 -0.453966 -0.169235
6 6 0 -2.956476 0.218796 0.146575
7 1 0 2.975318 -1.293211 -0.154634
8 1 0 3.872961 0.275098 -0.407956
9 1 0 1.890096 1.530716 0.166078
10 1 0 0.210217 0.196424 1.493058
11 1 0 0.649376 -1.247270 0.601519
12 1 0 -0.649332 1.247232 -0.601479
13 1 0 -0.210181 -0.196498 -1.492970
14 1 0 -1.890131 -1.530718 -0.166056
15 1 0 -3.873108 -0.275027 0.407461
16 1 0 -2.975383 1.293254 0.154257
---------------------------------------------------------------------
Rotational constants (GHZ): 15.9067773 1.3637481 1.3465298
**********************************************************************
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 -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15787
Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631
Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61329
Alpha occ. eigenvalues -- -0.56626 -0.56539 -0.52793 -0.49667 -0.48258
Alpha occ. eigenvalues -- -0.46368 -0.37255 -0.35296
Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479
Alpha virt. eigenvalues -- 0.32313 0.33425 0.34212 0.37389 0.37414
Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51320 0.53020
Alpha virt. eigenvalues -- 0.60385 0.60433 0.85538 0.90358 0.92873
Alpha virt. eigenvalues -- 0.94066 0.98694 0.99997 1.01556 1.01843
Alpha virt. eigenvalues -- 1.09462 1.10503 1.11893 1.12369 1.12455
Alpha virt. eigenvalues -- 1.19320 1.21501 1.27303 1.30310 1.33137
Alpha virt. eigenvalues -- 1.36150 1.36848 1.39497 1.39601 1.42245
Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66279 1.72136
Alpha virt. eigenvalues -- 1.76259 1.81097 1.98566 2.16357 2.22780
Alpha virt. eigenvalues -- 2.52948
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.195534 0.544590 -0.080071 0.000761 -0.000055 0.000000
2 C 0.544590 5.268798 0.273821 -0.082145 0.004457 -0.000055
3 C -0.080071 0.273821 5.462882 0.234658 -0.082150 0.000762
4 C 0.000761 -0.082145 0.234658 5.462878 0.273818 -0.080070
5 C -0.000055 0.004457 -0.082150 0.273818 5.268799 0.544592
6 C 0.000000 -0.000055 0.000762 -0.080070 0.544592 5.195528
7 H 0.399799 -0.054804 -0.001949 0.000056 -0.000001 0.000000
8 H 0.396011 -0.051140 0.002627 -0.000070 0.000001 0.000000
9 H -0.040983 0.398236 -0.040162 -0.000141 -0.000032 0.000002
10 H 0.000949 -0.045515 0.382649 -0.049114 0.000962 0.000916
11 H 0.001784 -0.049628 0.391642 -0.043505 -0.000104 0.000182
12 H 0.000182 -0.000105 -0.043506 0.391643 -0.049629 0.001785
13 H 0.000917 0.000963 -0.049118 0.382650 -0.045510 0.000947
14 H 0.000002 -0.000032 -0.000141 -0.040163 0.398236 -0.040980
15 H 0.000000 0.000001 -0.000070 0.002627 -0.051141 0.396011
16 H 0.000000 -0.000001 0.000056 -0.001948 -0.054804 0.399799
7 8 9 10 11 12
1 C 0.399799 0.396011 -0.040983 0.000949 0.001784 0.000182
2 C -0.054804 -0.051140 0.398236 -0.045515 -0.049628 -0.000105
3 C -0.001949 0.002627 -0.040162 0.382649 0.391642 -0.043506
4 C 0.000056 -0.000070 -0.000141 -0.049114 -0.043505 0.391643
5 C -0.000001 0.000001 -0.000032 0.000962 -0.000104 -0.049629
6 C 0.000000 0.000000 0.000002 0.000916 0.000182 0.001785
7 H 0.469532 -0.021668 0.002310 0.000058 0.002262 0.000003
8 H -0.021668 0.466146 -0.002116 -0.000059 0.000055 0.000000
9 H 0.002310 -0.002116 0.459329 -0.000551 0.002211 0.001405
10 H 0.000058 -0.000059 -0.000551 0.500963 -0.022569 -0.001044
11 H 0.002262 0.000055 0.002211 -0.022569 0.499281 0.002814
12 H 0.000003 0.000000 0.001405 -0.001044 0.002814 0.499280
13 H 0.000061 -0.000010 0.000209 0.003366 -0.001044 -0.022568
14 H 0.000000 0.000000 0.000000 0.000209 0.001405 0.002211
15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000055
16 H 0.000000 0.000000 0.000000 0.000061 0.000003 0.002262
13 14 15 16
1 C 0.000917 0.000002 0.000000 0.000000
2 C 0.000963 -0.000032 0.000001 -0.000001
3 C -0.049118 -0.000141 -0.000070 0.000056
4 C 0.382650 -0.040163 0.002627 -0.001948
5 C -0.045510 0.398236 -0.051141 -0.054804
6 C 0.000947 -0.040980 0.396011 0.399799
7 H 0.000061 0.000000 0.000000 0.000000
8 H -0.000010 0.000000 0.000000 0.000000
9 H 0.000209 0.000000 0.000000 0.000000
10 H 0.003366 0.000209 -0.000010 0.000061
11 H -0.001044 0.001405 0.000000 0.000003
12 H -0.022568 0.002211 0.000055 0.002262
13 H 0.500959 -0.000551 -0.000059 0.000058
14 H -0.000551 0.459325 -0.002116 0.002310
15 H -0.000059 -0.002116 0.466145 -0.021668
16 H 0.000058 0.002310 -0.021668 0.469528
Mulliken atomic charges:
1
1 C -0.419419
2 C -0.207440
3 C -0.451930
4 C -0.451934
5 C -0.207438
6 C -0.419420
7 H 0.204341
8 H 0.210223
9 H 0.220282
10 H 0.228729
11 H 0.215211
12 H 0.215211
13 H 0.228730
14 H 0.220285
15 H 0.210224
16 H 0.204343
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.004855
2 C 0.012842
3 C -0.007989
4 C -0.007993
5 C 0.012847
6 C -0.004853
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 910.3233
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0000 Z= -0.0007 Tot= 0.0007
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.8999 YY= -36.1953 ZZ= -42.0924
XY= -0.0370 XZ= -1.6285 YZ= 0.2411
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1626 YY= 2.8672 ZZ= -3.0298
XY= -0.0370 XZ= -1.6285 YZ= 0.2411
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0086 YYY= 0.0000 ZZZ= -0.0009 XYY= -0.0004
XXY= 0.0005 XXZ= -0.0087 XZZ= 0.0017 YZZ= -0.0001
YYZ= -0.0011 XYZ= 0.0005
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1018.2244 YYYY= -93.2248 ZZZZ= -87.8105 XXXY= 3.9159
XXXZ= -36.2360 YYYX= -1.7156 YYYZ= 0.1358 ZZZX= -1.0254
ZZZY= 1.3293 XXYY= -183.2170 XXZZ= -217.9095 YYZZ= -33.4090
XXYZ= -1.2211 YYXZ= -0.6221 ZZXY= -0.2025
N-N= 2.130911026684D+02 E-N=-9.643569734091D+02 KE= 2.312827162750D+02
1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|09-Dec-2009|0||# opt
hf/3-21g geom=connectivity||hexadiene structure 3 optimization||0,1|C,
2.0875536387,0.7280446328,-1.5263966251|C,1.9160486997,0.7681439273,-0
.2220837081|C,0.5759738844,0.7581057937,0.4712878449|C,0.3181580594,2.
0927168655,1.2224846906|C,-1.0218892732,2.082637032,1.9158961525|C,-1.
1933556944,2.1229265986,3.2202066537|H,1.2569546097,0.6667714908,-2.20
55341539|H,3.0644468208,0.7520178619,-1.9705170561|H,2.773356572,0.829
5541652,0.4267946066|H,0.5374693943,-0.0525882646,1.1921927177|H,-0.21
47228633,0.5938085679,-0.2529140178|H,1.1088773787,2.2570383888,1.9466
620764|H,0.3566456254,2.9033890626,0.5015520124|H,-1.8792200467,2.0213
339657,1.2670304382|H,-2.1702546638,2.0994008645,3.6643381086|H,-0.362
7494218,2.1845095172,3.8993072394||Version=IA32W-G09RevA.02|State=1-A|
HF=-231.6925353|RMSD=4.050e-009|RMSF=1.929e-005|Dipole=-0.0000258,0.00
02788,0.0000039|Quadrupole=1.4458279,-2.7194723,1.2736445,0.331587,0.7
759623,-0.2217153|PG=C01 [X(C6H10)]||@
"TIGER, TIGER BURNING BRIGHT
IN THE FOREST OF THE NIGHT.
WHAT IMMORTAL HAND OR EYE
CAN FRAME THY FEARFUL SYMMETRYE?"
- WILLIAM BLAKE
Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Dec 09 11:35:26 2009.