ChemWiki - User contributions [en]

File:ITV1jkjjjnaajk.jpg

2010-03-26T14:23:38Z

Tb607:

Rep:ITV1

2010-03-26T14:23:23Z

Tb607: /* '''''Chair and Boat IRC''''' */

'''''Tim Barrett - Third Year Computational Lab - Module 3'''''

== '''''The Cope Rearrangement''''' ==

The Cope Rearrangement, developed namely by Arthur C Cope, is a example of a [3,3]-Sigmatropic rearrangement of 1,5-dienes. In this exercise the Cope rearrangement of the simplest example; 1,5-hexadiene will be modelled and transition states of such a rearrangement probed. Using this simple example has inherent advantages not only for the simplicity of the model but also the symmetric nature of the reaction profile makes the knowledge reaction direction and limit number of reactant and product molecules to be modelled.

===='''''Modelling Reactants and Products'''''====

As mentioned previously the reactant and product molecules in the reaction modelled are both; 1,5-hexadiene. The molecule has ten known stable configurations shown in [[Mod:phys3#Appendix 1|Appendix 1]] (actually 729 possible configuration from three freely rotatable single bonds and six possible dihedral angles - 63)

a+b)
The 1,5-hexadiene in both the anti and gauche arrangement was firstly modelled using Gaussview and then used to create a Gaussian input file for geometry optimisation through energy minimisation using the Hartree-Fock method and the basis set of 3-21g (a small double-ζ basis set). This input file was submitted to the Gaussian software for calulation (relevant section of input file below)

# opt hf/3-21g geom=connectivity

d)The resultant geometries of the optimised anti and gauche structure showed the energy, structure and symmetry of the anti:1 and gauche:3 conformations respectfully.

[[Image:ITV1-anti1.jpg|thumb|250px|Anti:1 Energy = -231.69260 au C2 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1-gauc.jpg|thumb|250px|Gauche:3 Energy = -231.69266 au C1 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVgauche3.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

c)
The expected lowest energy conformation would be that has the lowest steric interaction. Thus in the anti conformation the arrangement that orientates all the hydrogens away from each other would minimise steric clash and be of lowest energy. The anti 1 arrangement already achieved has such orientation of the hydrogens and would expect to be the lowest anti conformer. To check this hypothesis the molecule was redrawn with a reduced dihedral angle (smallest) between the vinyl and methylene hydrogen (56° to 30°) and then reoptimised - this yielded the anti:2 arrangement (d) of higher energy with the smallest dihedral angle of 55°.

[[Image:ITV1-anti2.jpg|thumb|250px|Anti:2 Energy = -231.69253 au Ci Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

It is also therefore expected that the gauche would be of higher energy than the anti due to steric strain through bringing the alkene group closer in proximity to each other, however the Gauche conformation; gauche:3 found appears to be lower in energy by 0.04kcal/mol compared to the anti:1 arrangement. The gauche:3 arrangement however does orientated the alkenes in different orientation minimising the steric interactions and the smallest dihedral angle between the vinyl and methylene protons is 58° thus slightly less steric clash between said protons than in anti:1 arrangement, perphaps explaining such energy differences.

'''''Output Files'''''

[[Mod:iiiioopp|Anti 1]]
[[Mod:iiimjkioopp|Gauche 3]]
[[Mod:iijjimjkioopp|Anti 2]]

===='''''e) Reoptimisation with Higher Level Basis Set'''''====

The optimised structure Anti:2 (HF, 3-21g) modelled earlier showed the same energy and symmetry to that given in [[Mod:phys3#Appendix 1|Appendix 1]]. The structure was then re-optimised using the higher level method and basis set of DFT-B31YP and 6-31G(d) repectfully. The output structure can be seen below (output file:[[Mod:iijjjimjkioopp|Anti 2 BBS]] ).

[[Image:ITV1-anti2basissets.jpg|thumb|250px|centre]]

As can be seen visually there appears to be little difference between the structures optimised with the different basis sets - however through measurements in Gaussview its shows small difference in the bond angles of the two structures.

{|border="1"
|-
!Bond Angles/Dihedral Angles
!HF/3-21G
!DFT-B3LYP/6-31G(d)
|-
!C1-C2-C3
|align="right"|124.8°
|align="right"|125.3°
|-
!C2-C3-C4
|align="right"|111.3°
|align="right"|112.7°
|-
!C3-C4-C5
|align="right"|111.3°
|align="right"|112.7°
|-
!C4-C5-C6
|align="right"|124.8°
|align="right"|125.3°
|-
!C1-C2-C3-C4
|align="right"|-114.7°
|align="right"|-118.6°
|-
!C2-C3-C4-C5
|align="right"|-180.0°
|align="right"|-180.0°
|-
!C3-C4-C5-C6
|align="right"|114.7°
|align="right"|118.6°
|}

The bond angles for the DFT method optimised geometry all appear to be equal or larger than those in the hartree fock optimised structure - the greater angles would suggest a destabilisation relative to the most stable 109° (sp3 carbon) and 120° (sp2 carbon) however the larger bond angles will minimise destabilising steric replusion.
There are also small discrepancies between the two optimised structures in the bond lengths - as can be seen in the table below.

{|border="1"
|-
!Bond Length/Angstroms
!HF/3-21G
!DFT-B3LYP/6-31G(d)
!Literature1
|-
!C=C
|align="right"|1.32
|align="right"|1.33
|align="right"|1.34
|-
!C(H)-C(H2)
|align="right"|1.51
|align="right"|1.50
|align="right"|1.51
|-
!C(H2)-C(H2)
|align="right"|1.55
|align="right"|1.55
|align="right"|1.54
|-
|}

As can be seen in comparison between each optimised model and the literature it can be seen to show only minor differences with only discrepancies of maximium one degree in bond angle and 0.01 angstroms. It is difficult to compare accuracies to experimental values as certain literature parameters better correlate to one model and some to the other. It is assumed that the higher level basis set gives the more accurate geometry, however in this molecule the two basis sets produce similar geometries thus the HF, 3-21g produces a structure similar in accuracies to the higher level DFT-B31YP, 6-31G(d) method. As the HF, 3-21g requires less computational time, further models of such molecules can be optimised using this basis set and produce relatively accurate geometries.

===='''''g) Frequency Analysis of DFT Optimised Anti:2'''''====

A frequency analysis of the optimised structure (DFT-B31YP, 6-31G(d)) of anti:2 was completed using the following gaussian input code.

# freq b3lyp/6-31g geom=connectivity

The calulation converged - yielding all positive vibrational frequencies. Optimisation changes the molecule until the first derivative of the energy surface equates to zero, therefore a maxima or minima. Vibration calculation takes the second derivative of the energy surface and therefore a positive frequency equates to a energy minimium. Negative frequencies would suggest a incorrect optimisation of the molecule. Therefore the all positive frequencies shows that the geometry has successful converged to a global minimium in energy.

The vibrational analysis also calculates the overall energy of the molecule and combine with the entropy contribution to give the overall gibbs free energy (below 'Sum of electronic and free energies'). These thermodyamic properties can be directly compared to experiment values to confirm further the correct model structure of the molecule. See below relevant section of gaussian output file, all units in Hartree energy.

Sum of electronic and zero-point Energies= -234.469204
Sum of electronic and thermal Energies= -234.461857
Sum of electronic and thermal Enthalpies= -234.460913
Sum of electronic and thermal Free Energies= -234.500777

== '''''Transition State Modelling''''' ==

Unlike geometry optimisation through energy minimisation to achieve a tranisition state the optimation procedure has to converge to a energy maximium of the potential surface. This would mean that through vibrational analysis the optimisation of a tranisition state can be confirmed through negative vibration frequencues known as imaginery frequencies. This section will model the transition states of the cope rearrangement. The rearrangement can go through either one or two transition states: the boat or chair (seen below).

[[Image:ITV1chairandboat.jpg|thumb|250px|centre]]

===='''''Chair Transition State'''''====
a) The first step in the procedure was to model the fragments of the transition state broke apart by the forming and breaking bonds - creating two identical allylic fragments. The allylic fragment was optimised using the Hartree Fock Method and 3-21g basis set (shown previously to give good accuracy for this molecule).

[[Image:ITV1allylfragment.jpg|thumb|250px|Optimised Allylic Fragment|centre]]

b) The chair tranisition state was modelled first using two of the allylic fragments arranged in a chair like orientation with reacting carbons seperated at 2.2 angstroms and then optimised to a transition state (Berney) as well as vibrational analysis using the following Gaussian input code.

# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity

The transition state optimisation was completed using again the Hartree Fock method and 3-21g basis set, the calulation was setup to calculate the force constants once and set allows for more than one imaginary frequency. This calculation yielded the structure you see below.

[[Image:ITV1chairnumber1.jpg|thumb|250px|Chair First Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The optimised structures shows a reactive carbon carbon seperation of 2.02 angstroms and a imagnery frequency at -818cm-1 corresponding to the bond making or breaking in the cope rearrangement (see Gaussview vibration visualisation picture below).

[[Image:ITV1chair1vibration.jpg|thumb|250px|Chair First Optimisation -818cm-1 Vibration|centre]]

The transition state optimisation method used, reaches the estimated transition state through ascending the potential energy surface starting from the initial structure modelled - if this initial estimate is poor then the tranisition state achieved in the calculation may be inaccurate. Another method of transition state optimisation is achieved through firstly optimising the estimated structure to a minimium energy while fixing the seperation between the reactive centres, followed by optimising to a transition state. This method creates a better inputed structural arrangement for the transition state optimisation.

c+d) The procedure described was carried out on the chair transition state input used prevously but with the reactive carbons seperation fixed at 2.2 anstroms for optimisation to a energy minimium followed by optimisation to a transition state (relevant input below).

# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity

This optimisation yielded the transition state below again with reactive carbon carbon seperation of 2.02 angstroms.

[[Image:ITV1chairnumber2.jpg|thumb|250px|Chair Second Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The new optimised transition state visually shows no difference to the first optimised structure and shows only maxium 0.001 angstrom differences in bond length. The energy calulated for the second optimised structure is -231.61932239 au compared to -231.61932229 au for the first optimisation, so is therefore lower in energy than the first optimisation suggesting the first optimisation was a better representation of the tranisitition state, but the differences are very small and thus could be in line with error in the calculation. Therefore it can be assumed that the initial structure input in the first optimisation was a good estimate.

'''''Output Files''' ''

Chair Opt 1 {{DOI|10042/to-4790}}
Chair Opt 2 {{DOI|10042/to-4791}}

===='''''Boat Transition State'''''====

The optimisation of the Boat transition state was achieved using the QST2 Method which uses the reactant and product molecule to follow the reaction profile to the transition state. Using the optimised anti:2 structure modelled earlier the reactant and product of the cope rearrangement were modelled (see below).

[[Image:ITV1mirrorthingy.jpg|thumb|350px|Reactant and Product of Cope Rearrangement|centre]]

The reactant and product models was then optimised to a transition state using the following Gaussian input code.

# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity

The calculation failed to converge to a transition state, the outputed structure more resembles the chair transition state (see below). It appears that the optimisation method did not rotate any the bonds that may lead to the boat transition state therefore it can assumed the start structure is two far away from the transition state structure.

[[Image:ITV1failure.jpg|thumb|350px|Failed Boat Transition State Optimisation|centre]]

The conformation of the input reactant and product for the QST2 method was altered such that the central C-C-C-C dihedral angles were changed for 180° to 0° and the inside C-C-C bond angle was reduce to 100° from around 110°. The new input arrangements can be seen below.

[[Image:ITV1mirrorthingy2.jpg|thumb|350px|Modified Reactant and Product of Cope Rearrangement|centre]]

These new arrangements were then optimised again using the QST2 method and the following boat transition state was achieved. The reactive carbon seperation is 2.14 angstroms (mucg larger than in the chair 2.02 angstroms), a imagnery frequency was seen at -840cm-1 again corresponding to the bond making and breaking of the cope arrangement (see below).

[[Image:ITV1boat.jpg|thumb|250px|Boat Transition State <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboat.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1boatvib.jpg|thumb|350px|Boat Transition State Imaginery Frequency|centre]]

'''''Output File'''''

Boat Opt 1 (Failure) {{DOI|10042/to-4792}}
Boat Opt 2 {{DOI|10042/to-4793}}

===='''''Chair and Boat IRC'''''====

Both that of the Chair and Boat transition state were successfully modelled, knowledge of the reactant and product geometries is still unknown. The IRC calculation (Intrinsic Reaction Co-ordinates) can be used to find out which reactant geometry leads to each transition state, the calulation involves making small changes in the transition state geometry to minimise energy until a energy minima is achieved (i.e the reactant). As mentioned previously the reaction is symmetrical and therefore the calculation need only be run in a single direction to achieve the product and reactant geometry.

The IRC calulcation was firstly completed on the Chair transition state with 50 iterations and calulating the force constants once.

# irc=(forward,maxpoints=50,calccfc) hf/3-21g geom=connectivity

The calculation did not yield a structure that was one of ten most stable structures for the molecule, the calculation was re-run this time calculating the force constants at every step, yielding the structure below with an energy of -231.69167 au (matching in both geometry and energy to the Gauche 2 arrangement in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjk.jpg|thumb|350px|IRC Output from Chair Transition State (gauche2)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchairirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1jkjjjnjk.jpg|thumb|350px|IRC Output from Chair Transition Graphs|centre]]

As can be seen from the above graphs the IRC showed a continuous pathway to the output with each step lowering the energy until a minima was reached in 47 steps. This postulates that the gauche 2 arrangement passes through a chair transition state in the Cope Rearrangement.

The same calculation was applied to the Boat transition state giving the below structure, this arrangement matching very well to the gauche 3 geometry, with an energy of -231.6919 au which is closest to the gauche 3 energy given in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjhk.jpg|thumb|350px|IRC Output from Boat Transition State (gauche3)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboatirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

This output postulates that the gauche 3 arrangement passes through a boat transition state in the Cope Rearrangement.

[[Image:ITV1jkjjjnaajk.jpg|thumb|350px|IRC Output from Boat Transition Graphs|centre]]

Again the above IRC graphs show a continuous pathway to the outputted structure through energy minimisation and reached a minima after 66 iterations.

'''''Output Files'''''

Chair IRC {{DOI|10042/to-4794}}
Boat IRC {{DOI|10042/to-4795}}

===='''''Reaction Activation Energy'''''====

Through modelling of the reactants and transition states we have gain the knowledge of their respective energies, through this the activation energy for the cope rearrangement can be calulated. To achieve a more accurate calculation data; the tranisition states were re-optimised (as well as vibrational analysis) using the DFT-B31yp method and 6-31g(d) basis set. The summary of the results is given below (the reactant in this case is assumed to be the Anti:2 conformer and chair from first optimisation used, table code taken from Mod:phys3).

''' Summary of energies (in hartree) '''

{| border="1" cellspacing="1" cellpadding="10"
|-
| ''' '''
!colspan="3"|'''HF/3-21G'''
!colspan="3"|'''B3LYP/6-31G(d)'''
|-
| ''' '''
| width="125" align="center" | '''Electronic energy'''
| width="125" align="center" | '''Sum of electronic and zero-point energies'''
| width="125" align="center" | '''Sum of electronic and thermal energies'''
| width="125" align="center" | '''Electronic energy'''
| width="125" align="center" | '''Sum of electronic and zero-point energies'''
| width="125" align="center" | '''Sum of electronic and thermal energies'''
|-
| ''' '''
| ''' '''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
| ''' '''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
|-
| '''Chair TS'''
| align="center" | -231.619322
| align="center" | -231.466700
| align="center" | -231.461341
| align="center" | -231.556983
| align="center" | -234.414930
| align="center" | -234.409009
|-
| '''Boat TS'''
| align="center" | -231.602802
| align="center" | -231.450933
| align="center" | -231.445303
| align="center" | -234.543080
| align="center" | -234.402304
| align="center" | -234.395970
|-
| '''Reactant (''anti2'')'''
| align="center" | -231.692535
| align="center" | -231.539541
| align="center" | -231.532567
| align="center" | -234.611731
| align="center" | -234.469204
| align="center" | -234.461857
|}
 *1 hartree = 627.509 kcal/mol 

''' Summary of activation energies (in kcal/mol) '''

{| border="1" cellspacing="1" cellpadding="10"
|-
| ''' '''
| width="125" align="center" | '''HF/3-21G'''
| width="125" align="center" | '''HF/3-21G'''
| width="125" align="center" | '''B3LYP/6-31G(d)'''
| width="125" align="center" | '''B3LYP/6-31G(d)'''
| width="125" align="center" | '''Expt.'''
|-
| ''' '''
| width="125" align="center" | '''at 0 K '''
| width="125" align="center" | '''at 298.15 K'''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
| width="125" align="center" | '''at 0 K'''
|-
| '''ΔE (Chair)'''
| align="center" | 45.71
| align="center" | 44.69
| align="center" | 34.06
| align="center" | 33.16
| align="center" | 33.5 ± 0.5
|-
| '''ΔE (Boat)'''
| align="center" | 55.60
| align="center" | 54.76
| align="center" | 41.98
| align="center" | 41.34
| align="center" | 44.7 ± 2.0
|}

As expected the higher basis set calculation provided an activation energy much closer to the experimental values. From the activation energy (if under kninetic control) it postulates that the reaction would procede through the chair transition state as this has lower activation energy for the reaction. However in this case we are assuming the reactant is in the conformer anti:2, while calculated previously the Gauche:3 had lower energy and is expected to be the most stable arrangement.

The additional Diels alder section of the project was not completed, as I am sure your aware, due to problems with the wiki site leaving us with less than half alloted time for the project.

'''''Output Files'''''

Chair DFT {{DOI|10042/to-4796}}
Boat DFT {{DOI|10042/to-4797}}

'''''References'''''

1. G. Schultz, I. Hargitta, J. Mol. Struc., 1995, 346, 63-69

Rep:ITV1

2010-03-26T14:11:47Z

Tb607: /* '''''Chair and Boat IRC''''' */

'''''Tim Barrett - Third Year Computational Lab - Module 3'''''

== '''''The Cope Rearrangement''''' ==

The Cope Rearrangement, developed namely by Arthur C Cope, is a example of a [3,3]-Sigmatropic rearrangement of 1,5-dienes. In this exercise the Cope rearrangement of the simplest example; 1,5-hexadiene will be modelled and transition states of such a rearrangement probed. Using this simple example has inherent advantages not only for the simplicity of the model but also the symmetric nature of the reaction profile makes the knowledge reaction direction and limit number of reactant and product molecules to be modelled.

===='''''Modelling Reactants and Products'''''====

As mentioned previously the reactant and product molecules in the reaction modelled are both; 1,5-hexadiene. The molecule has ten known stable configurations shown in [[Mod:phys3#Appendix 1|Appendix 1]] (actually 729 possible configuration from three freely rotatable single bonds and six possible dihedral angles - 63)

a+b)
The 1,5-hexadiene in both the anti and gauche arrangement was firstly modelled using Gaussview and then used to create a Gaussian input file for geometry optimisation through energy minimisation using the Hartree-Fock method and the basis set of 3-21g (a small double-ζ basis set). This input file was submitted to the Gaussian software for calulation (relevant section of input file below)

# opt hf/3-21g geom=connectivity

d)The resultant geometries of the optimised anti and gauche structure showed the energy, structure and symmetry of the anti:1 and gauche:3 conformations respectfully.

[[Image:ITV1-anti1.jpg|thumb|250px|Anti:1 Energy = -231.69260 au C2 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1-gauc.jpg|thumb|250px|Gauche:3 Energy = -231.69266 au C1 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVgauche3.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

c)
The expected lowest energy conformation would be that has the lowest steric interaction. Thus in the anti conformation the arrangement that orientates all the hydrogens away from each other would minimise steric clash and be of lowest energy. The anti 1 arrangement already achieved has such orientation of the hydrogens and would expect to be the lowest anti conformer. To check this hypothesis the molecule was redrawn with a reduced dihedral angle (smallest) between the vinyl and methylene hydrogen (56° to 30°) and then reoptimised - this yielded the anti:2 arrangement (d) of higher energy with the smallest dihedral angle of 55°.

[[Image:ITV1-anti2.jpg|thumb|250px|Anti:2 Energy = -231.69253 au Ci Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

It is also therefore expected that the gauche would be of higher energy than the anti due to steric strain through bringing the alkene group closer in proximity to each other, however the Gauche conformation; gauche:3 found appears to be lower in energy by 0.04kcal/mol compared to the anti:1 arrangement. The gauche:3 arrangement however does orientated the alkenes in different orientation minimising the steric interactions and the smallest dihedral angle between the vinyl and methylene protons is 58° thus slightly less steric clash between said protons than in anti:1 arrangement, perphaps explaining such energy differences.

'''''Output Files'''''

[[Mod:iiiioopp|Anti 1]]
[[Mod:iiimjkioopp|Gauche 3]]
[[Mod:iijjimjkioopp|Anti 2]]

===='''''e) Reoptimisation with Higher Level Basis Set'''''====

The optimised structure Anti:2 (HF, 3-21g) modelled earlier showed the same energy and symmetry to that given in [[Mod:phys3#Appendix 1|Appendix 1]]. The structure was then re-optimised using the higher level method and basis set of DFT-B31YP and 6-31G(d) repectfully. The output structure can be seen below (output file:[[Mod:iijjjimjkioopp|Anti 2 BBS]] ).

[[Image:ITV1-anti2basissets.jpg|thumb|250px|centre]]

As can be seen visually there appears to be little difference between the structures optimised with the different basis sets - however through measurements in Gaussview its shows small difference in the bond angles of the two structures.

{|border="1"
|-
!Bond Angles/Dihedral Angles
!HF/3-21G
!DFT-B3LYP/6-31G(d)
|-
!C1-C2-C3
|align="right"|124.8°
|align="right"|125.3°
|-
!C2-C3-C4
|align="right"|111.3°
|align="right"|112.7°
|-
!C3-C4-C5
|align="right"|111.3°
|align="right"|112.7°
|-
!C4-C5-C6
|align="right"|124.8°
|align="right"|125.3°
|-
!C1-C2-C3-C4
|align="right"|-114.7°
|align="right"|-118.6°
|-
!C2-C3-C4-C5
|align="right"|-180.0°
|align="right"|-180.0°
|-
!C3-C4-C5-C6
|align="right"|114.7°
|align="right"|118.6°
|}

The bond angles for the DFT method optimised geometry all appear to be equal or larger than those in the hartree fock optimised structure - the greater angles would suggest a destabilisation relative to the most stable 109° (sp3 carbon) and 120° (sp2 carbon) however the larger bond angles will minimise destabilising steric replusion.
There are also small discrepancies between the two optimised structures in the bond lengths - as can be seen in the table below.

{|border="1"
|-
!Bond Length/Angstroms
!HF/3-21G
!DFT-B3LYP/6-31G(d)
!Literature1
|-
!C=C
|align="right"|1.32
|align="right"|1.33
|align="right"|1.34
|-
!C(H)-C(H2)
|align="right"|1.51
|align="right"|1.50
|align="right"|1.51
|-
!C(H2)-C(H2)
|align="right"|1.55
|align="right"|1.55
|align="right"|1.54
|-
|}

As can be seen in comparison between each optimised model and the literature it can be seen to show only minor differences with only discrepancies of maximium one degree in bond angle and 0.01 angstroms. It is difficult to compare accuracies to experimental values as certain literature parameters better correlate to one model and some to the other. It is assumed that the higher level basis set gives the more accurate geometry, however in this molecule the two basis sets produce similar geometries thus the HF, 3-21g produces a structure similar in accuracies to the higher level DFT-B31YP, 6-31G(d) method. As the HF, 3-21g requires less computational time, further models of such molecules can be optimised using this basis set and produce relatively accurate geometries.

===='''''g) Frequency Analysis of DFT Optimised Anti:2'''''====

A frequency analysis of the optimised structure (DFT-B31YP, 6-31G(d)) of anti:2 was completed using the following gaussian input code.

# freq b3lyp/6-31g geom=connectivity

The calulation converged - yielding all positive vibrational frequencies. Optimisation changes the molecule until the first derivative of the energy surface equates to zero, therefore a maxima or minima. Vibration calculation takes the second derivative of the energy surface and therefore a positive frequency equates to a energy minimium. Negative frequencies would suggest a incorrect optimisation of the molecule. Therefore the all positive frequencies shows that the geometry has successful converged to a global minimium in energy.

The vibrational analysis also calculates the overall energy of the molecule and combine with the entropy contribution to give the overall gibbs free energy (below 'Sum of electronic and free energies'). These thermodyamic properties can be directly compared to experiment values to confirm further the correct model structure of the molecule. See below relevant section of gaussian output file, all units in Hartree energy.

Sum of electronic and zero-point Energies= -234.469204
Sum of electronic and thermal Energies= -234.461857
Sum of electronic and thermal Enthalpies= -234.460913
Sum of electronic and thermal Free Energies= -234.500777

== '''''Transition State Modelling''''' ==

Unlike geometry optimisation through energy minimisation to achieve a tranisition state the optimation procedure has to converge to a energy maximium of the potential surface. This would mean that through vibrational analysis the optimisation of a tranisition state can be confirmed through negative vibration frequencues known as imaginery frequencies. This section will model the transition states of the cope rearrangement. The rearrangement can go through either one or two transition states: the boat or chair (seen below).

[[Image:ITV1chairandboat.jpg|thumb|250px|centre]]

===='''''Chair Transition State'''''====
a) The first step in the procedure was to model the fragments of the transition state broke apart by the forming and breaking bonds - creating two identical allylic fragments. The allylic fragment was optimised using the Hartree Fock Method and 3-21g basis set (shown previously to give good accuracy for this molecule).

[[Image:ITV1allylfragment.jpg|thumb|250px|Optimised Allylic Fragment|centre]]

b) The chair tranisition state was modelled first using two of the allylic fragments arranged in a chair like orientation with reacting carbons seperated at 2.2 angstroms and then optimised to a transition state (Berney) as well as vibrational analysis using the following Gaussian input code.

# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity

The transition state optimisation was completed using again the Hartree Fock method and 3-21g basis set, the calulation was setup to calculate the force constants once and set allows for more than one imaginary frequency. This calculation yielded the structure you see below.

[[Image:ITV1chairnumber1.jpg|thumb|250px|Chair First Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The optimised structures shows a reactive carbon carbon seperation of 2.02 angstroms and a imagnery frequency at -818cm-1 corresponding to the bond making or breaking in the cope rearrangement (see Gaussview vibration visualisation picture below).

[[Image:ITV1chair1vibration.jpg|thumb|250px|Chair First Optimisation -818cm-1 Vibration|centre]]

The transition state optimisation method used, reaches the estimated transition state through ascending the potential energy surface starting from the initial structure modelled - if this initial estimate is poor then the tranisition state achieved in the calculation may be inaccurate. Another method of transition state optimisation is achieved through firstly optimising the estimated structure to a minimium energy while fixing the seperation between the reactive centres, followed by optimising to a transition state. This method creates a better inputed structural arrangement for the transition state optimisation.

c+d) The procedure described was carried out on the chair transition state input used prevously but with the reactive carbons seperation fixed at 2.2 anstroms for optimisation to a energy minimium followed by optimisation to a transition state (relevant input below).

# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity

This optimisation yielded the transition state below again with reactive carbon carbon seperation of 2.02 angstroms.

[[Image:ITV1chairnumber2.jpg|thumb|250px|Chair Second Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The new optimised transition state visually shows no difference to the first optimised structure and shows only maxium 0.001 angstrom differences in bond length. The energy calulated for the second optimised structure is -231.61932239 au compared to -231.61932229 au for the first optimisation, so is therefore lower in energy than the first optimisation suggesting the first optimisation was a better representation of the tranisitition state, but the differences are very small and thus could be in line with error in the calculation. Therefore it can be assumed that the initial structure input in the first optimisation was a good estimate.

'''''Output Files''' ''

Chair Opt 1 {{DOI|10042/to-4790}}
Chair Opt 2 {{DOI|10042/to-4791}}

===='''''Boat Transition State'''''====

The optimisation of the Boat transition state was achieved using the QST2 Method which uses the reactant and product molecule to follow the reaction profile to the transition state. Using the optimised anti:2 structure modelled earlier the reactant and product of the cope rearrangement were modelled (see below).

[[Image:ITV1mirrorthingy.jpg|thumb|350px|Reactant and Product of Cope Rearrangement|centre]]

The reactant and product models was then optimised to a transition state using the following Gaussian input code.

# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity

The calculation failed to converge to a transition state, the outputed structure more resembles the chair transition state (see below). It appears that the optimisation method did not rotate any the bonds that may lead to the boat transition state therefore it can assumed the start structure is two far away from the transition state structure.

[[Image:ITV1failure.jpg|thumb|350px|Failed Boat Transition State Optimisation|centre]]

The conformation of the input reactant and product for the QST2 method was altered such that the central C-C-C-C dihedral angles were changed for 180° to 0° and the inside C-C-C bond angle was reduce to 100° from around 110°. The new input arrangements can be seen below.

[[Image:ITV1mirrorthingy2.jpg|thumb|350px|Modified Reactant and Product of Cope Rearrangement|centre]]

These new arrangements were then optimised again using the QST2 method and the following boat transition state was achieved. The reactive carbon seperation is 2.14 angstroms (mucg larger than in the chair 2.02 angstroms), a imagnery frequency was seen at -840cm-1 again corresponding to the bond making and breaking of the cope arrangement (see below).

[[Image:ITV1boat.jpg|thumb|250px|Boat Transition State <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboat.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1boatvib.jpg|thumb|350px|Boat Transition State Imaginery Frequency|centre]]

'''''Output File'''''

Boat Opt 1 (Failure) {{DOI|10042/to-4792}}
Boat Opt 2 {{DOI|10042/to-4793}}

===='''''Chair and Boat IRC'''''====

Both that of the Chair and Boat transition state were successfully modelled, knowledge of the reactant and product geometries is still unknown. The IRC calculation (Intrinsic Reaction Co-ordinates) can be used to find out which reactant geometry leads to each transition state, the calulation involves making small changes in the transition state geometry to minimise energy until a energy minima is achieved (i.e the reactant). As mentioned previously the reaction is symmetrical and therefore the calculation need only be run in a single direction to achieve the product and reactant geometry.

The IRC calulcation was firstly completed on the Chair transition state with 50 iterations and calulating the force constants once.

# irc=(forward,maxpoints=50,calccfc) hf/3-21g geom=connectivity

The calculation did not yield a structure that was one of ten most stable structures for the molecule, the calculation was re-run this time calculating the force constants at every step, yielding the structure below with an energy of -231.69167 au (matching in both geometry and energy to the Gauche 2 arrangement in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjk.jpg|thumb|350px|IRC Output from Chair Transition State (gauche2)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchairirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1jkjjjnjk.jpg|thumb|350px|IRC Output from Chair Transition Graphs|centre]]

As can be seen from the above graphs the IRC showed a continuous pathway to the output with each step lowering the energy until a minima was reached in 47 steps. This postulates that the gauche 2 arrangement passes through a chair transition state in the Cope Rearrangement.

The same calculation was applied to the Boat transition state giving the below structure, this arrangement matching very well to the gauche 3 geometry, with an energy of -231.6919 au which is closest to the gauche 3 energy given in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjhk.jpg|thumb|350px|IRC Output from Boat Transition State (gauche3)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboatirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

Again the IRC calculation had a continuous pathway to the output formed. This output postulates that the gauche 3 arrangement passes through a boat transition state in the Cope Rearrangement.

'''''Output Files'''''

Chair IRC {{DOI|10042/to-4794}}
Boat IRC {{DOI|10042/to-4795}}

===='''''Reaction Activation Energy'''''====

Through modelling of the reactants and transition states we have gain the knowledge of their respective energies, through this the activation energy for the cope rearrangement can be calulated. To achieve a more accurate calculation data; the tranisition states were re-optimised (as well as vibrational analysis) using the DFT-B31yp method and 6-31g(d) basis set. The summary of the results is given below (the reactant in this case is assumed to be the Anti:2 conformer and chair from first optimisation used, table code taken from Mod:phys3).

''' Summary of energies (in hartree) '''

{| border="1" cellspacing="1" cellpadding="10"
|-
| ''' '''
!colspan="3"|'''HF/3-21G'''
!colspan="3"|'''B3LYP/6-31G(d)'''
|-
| ''' '''
| width="125" align="center" | '''Electronic energy'''
| width="125" align="center" | '''Sum of electronic and zero-point energies'''
| width="125" align="center" | '''Sum of electronic and thermal energies'''
| width="125" align="center" | '''Electronic energy'''
| width="125" align="center" | '''Sum of electronic and zero-point energies'''
| width="125" align="center" | '''Sum of electronic and thermal energies'''
|-
| ''' '''
| ''' '''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
| ''' '''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
|-
| '''Chair TS'''
| align="center" | -231.619322
| align="center" | -231.466700
| align="center" | -231.461341
| align="center" | -231.556983
| align="center" | -234.414930
| align="center" | -234.409009
|-
| '''Boat TS'''
| align="center" | -231.602802
| align="center" | -231.450933
| align="center" | -231.445303
| align="center" | -234.543080
| align="center" | -234.402304
| align="center" | -234.395970
|-
| '''Reactant (''anti2'')'''
| align="center" | -231.692535
| align="center" | -231.539541
| align="center" | -231.532567
| align="center" | -234.611731
| align="center" | -234.469204
| align="center" | -234.461857
|}
 *1 hartree = 627.509 kcal/mol 

''' Summary of activation energies (in kcal/mol) '''

{| border="1" cellspacing="1" cellpadding="10"
|-
| ''' '''
| width="125" align="center" | '''HF/3-21G'''
| width="125" align="center" | '''HF/3-21G'''
| width="125" align="center" | '''B3LYP/6-31G(d)'''
| width="125" align="center" | '''B3LYP/6-31G(d)'''
| width="125" align="center" | '''Expt.'''
|-
| ''' '''
| width="125" align="center" | '''at 0 K '''
| width="125" align="center" | '''at 298.15 K'''
| width="125" align="center" | '''at 0 K'''
| width="125" align="center" | '''at 298.15 K'''
| width="125" align="center" | '''at 0 K'''
|-
| '''ΔE (Chair)'''
| align="center" | 45.71
| align="center" | 44.69
| align="center" | 34.06
| align="center" | 33.16
| align="center" | 33.5 ± 0.5
|-
| '''ΔE (Boat)'''
| align="center" | 55.60
| align="center" | 54.76
| align="center" | 41.98
| align="center" | 41.34
| align="center" | 44.7 ± 2.0
|}

As expected the higher basis set calculation provided an activation energy much closer to the experimental values. From the activation energy (if under kninetic control) it postulates that the reaction would procede through the chair transition state as this has lower activation energy for the reaction. However in this case we are assuming the reactant is in the conformer anti:2, while calculated previously the Gauche:3 had lower energy and is expected to be the most stable arrangement.

The additional Diels alder section of the project was not completed, as I am sure your aware, due to problems with the wiki site leaving us with less than half alloted time for the project.

'''''Output Files'''''

Chair DFT {{DOI|10042/to-4796}}
Boat DFT {{DOI|10042/to-4797}}

'''''References'''''

1. G. Schultz, I. Hargitta, J. Mol. Struc., 1995, 346, 63-69

2010-03-26T12:05:49Z

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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,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
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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.

Rep:Mod:iiimjkioopp

2010-03-26T12:05:23Z

Entering Link 1 = C:\G03W\l1.exe PID= 5624.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
All Rights Reserved.

This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

Cite this work as:
Gaussian 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.

******************************************
Gaussian 03: IA32W-G03RevE.01 11-Sep-2007
18-Mar-2010
******************************************
%chk=gauchattempt2.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
C 1 B3 3 A2 2 D1 0
H 4 B4 1 A3 3 D2 0
C 4 B5 1 A4 3 D3 0
H 6 B6 4 A5 1 D4 0
H 6 B7 4 A6 1 D5 0
C 6 B8 4 A7 1 D6 0
H 9 B9 6 A8 4 D7 0
H 9 B10 6 A9 4 D8 0
C 9 B11 6 A10 4 D9 0
H 12 B12 9 A11 6 D10 0
C 12 B13 9 A12 6 D11 0
H 14 B14 12 A13 9 D12 0
H 14 B15 12 A14 9 D13 0
Variables:
B1 1.07
B2 1.07
B3 1.3552
B4 1.07
B5 1.54
B6 1.07
B7 1.07
B8 1.54
B9 1.07
B10 1.07
B11 1.54
B12 1.07
B13 1.3552
B14 1.07
B15 1.07
A1 119.88653
A2 119.88653
A3 119.88653
A4 120.22695
A5 109.4712
A6 109.47123
A7 109.4712
A8 109.4712
A9 109.47123
A10 109.4712
A11 119.88653
A12 120.22695
A13 120.22695
A14 119.88653
D1 180.
D2 -180.
D3 0.
D4 59.88889
D5 -60.1111
D6 179.88891
D7 -179.99085
D8 -59.99086
D9 60.00913
D10 40.79999
D11 -139.20001
D12 -173.70011
D13 6.29989

6 tetrahedral angles replaced.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.3552 estimate D2E/DX2 !
! R4 R(4,5) 1.07 estimate D2E/DX2 !
! R5 R(4,6) 1.54 estimate D2E/DX2 !
! R6 R(6,7) 1.07 estimate D2E/DX2 !
! R7 R(6,8) 1.07 estimate D2E/DX2 !
! R8 R(6,9) 1.54 estimate D2E/DX2 !
! R9 R(9,10) 1.07 estimate D2E/DX2 !
! R10 R(9,11) 1.07 estimate D2E/DX2 !
! R11 R(9,12) 1.54 estimate D2E/DX2 !
! R12 R(12,13) 1.07 estimate D2E/DX2 !
! R13 R(12,14) 1.3552 estimate D2E/DX2 !
! R14 R(14,15) 1.07 estimate D2E/DX2 !
! R15 R(14,16) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 119.8865 estimate D2E/DX2 !
! A2 A(2,1,4) 120.2269 estimate D2E/DX2 !
! A3 A(3,1,4) 119.8865 estimate D2E/DX2 !
! A4 A(1,4,5) 119.8865 estimate D2E/DX2 !
! A5 A(1,4,6) 120.2269 estimate D2E/DX2 !
! A6 A(5,4,6) 119.8865 estimate D2E/DX2 !
! A7 A(4,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(4,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(4,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4712 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! A13 A(6,9,10) 109.4712 estimate D2E/DX2 !
! A14 A(6,9,11) 109.4712 estimate D2E/DX2 !
! A15 A(6,9,12) 109.4712 estimate D2E/DX2 !
! A16 A(10,9,11) 109.4712 estimate D2E/DX2 !
! A17 A(10,9,12) 109.4712 estimate D2E/DX2 !
! A18 A(11,9,12) 109.4712 estimate D2E/DX2 !
! A19 A(9,12,13) 119.8865 estimate D2E/DX2 !
! A20 A(9,12,14) 120.2269 estimate D2E/DX2 !
! A21 A(13,12,14) 119.8865 estimate D2E/DX2 !
! A22 A(12,14,15) 120.2269 estimate D2E/DX2 !
! A23 A(12,14,16) 119.8865 estimate D2E/DX2 !
! A24 A(15,14,16) 119.8865 estimate D2E/DX2 !
! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 !
! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 !
! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 !
! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 !
! D5 D(1,4,6,7) 59.8889 estimate D2E/DX2 !
! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 !
! D7 D(1,4,6,9) 179.8889 estimate D2E/DX2 !
! D8 D(5,4,6,7) -120.1111 estimate D2E/DX2 !
! D9 D(5,4,6,8) 119.8889 estimate D2E/DX2 !
! D10 D(5,4,6,9) -0.1111 estimate D2E/DX2 !
! D11 D(4,6,9,10) -179.9909 estimate D2E/DX2 !
! D12 D(4,6,9,11) -59.9909 estimate D2E/DX2 !
! D13 D(4,6,9,12) 60.0091 estimate D2E/DX2 !
! D14 D(7,6,9,10) -59.9908 estimate D2E/DX2 !
! D15 D(7,6,9,11) 60.0091 estimate D2E/DX2 !
! D16 D(7,6,9,12) -179.9909 estimate D2E/DX2 !
! D17 D(8,6,9,10) 60.0092 estimate D2E/DX2 !
! D18 D(8,6,9,11) -179.9909 estimate D2E/DX2 !
! D19 D(8,6,9,12) -59.9909 estimate D2E/DX2 !
! D20 D(6,9,12,13) 40.8 estimate D2E/DX2 !
! D21 D(6,9,12,14) -139.2 estimate D2E/DX2 !
! D22 D(10,9,12,13) -79.2 estimate D2E/DX2 !
! D23 D(10,9,12,14) 100.8 estimate D2E/DX2 !
! D24 D(11,9,12,13) 160.8 estimate D2E/DX2 !
! D25 D(11,9,12,14) -19.2 estimate D2E/DX2 !
! D26 D(9,12,14,15) -173.7001 estimate D2E/DX2 !
! D27 D(9,12,14,16) 6.2999 estimate D2E/DX2 !
! D28 D(13,12,14,15) 6.2999 estimate D2E/DX2 !
! D29 D(13,12,14,16) -173.7001 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.070000
3 1 0 0.927705 0.000000 -0.533164
4 6 0 -1.170944 0.000000 -0.682243
5 1 0 -2.098649 0.000000 -0.149080
6 6 0 -1.170944 0.000000 -2.222243
7 1 0 -0.664848 -0.872672 -2.578910
8 1 0 -0.668237 0.874628 -2.578910
9 6 0 -2.622868 -0.002815 -2.735577
10 1 0 -2.622867 -0.002976 -3.805577
11 1 0 -3.125622 -0.877363 -2.378779
12 6 0 -3.351201 1.253295 -2.222432
13 1 0 -2.844099 2.195400 -2.208745
14 6 0 -4.632195 1.169553 -1.788141
15 1 0 -5.171371 2.056020 -1.526673
16 1 0 -5.106055 0.213687 -1.706434
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.852234 0.000000
4 C 1.355200 2.107479 2.103938 0.000000
5 H 2.103938 2.427032 3.050630 1.070000 0.000000
6 C 2.511867 3.494278 2.693941 1.540000 2.271265
7 H 2.802562 3.810266 2.735482 2.148263 2.953204
8 H 2.803978 3.811307 2.738080 2.148263 2.952140
9 C 3.789832 4.621889 4.178181 2.514809 2.639087
10 H 4.621889 5.536307 4.828588 3.444314 3.693885
11 H 4.024657 4.736386 4.539330 2.732904 2.606913
12 C 4.211947 4.862243 4.767957 2.948974 2.727348
13 H 4.217492 4.864036 4.674811 3.154272 3.101241
14 C 5.101228 5.567230 5.818531 3.817213 3.236237
15 H 5.770704 6.141092 6.512527 4.576428 3.945453
16 H 5.387892 5.816016 6.150487 4.071821 3.393450
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 C 1.540000 2.148263 2.148263 0.000000
10 H 2.148263 2.468789 2.468903 1.070000 0.000000
11 H 2.148263 2.468903 3.024610 1.070000 1.747303
12 C 2.514809 3.444314 2.732904 1.540000 2.148263
13 H 2.760328 3.781431 2.572127 2.271265 2.726109
14 C 3.679205 4.531648 4.052809 2.511867 3.079329
15 H 4.551313 5.476603 4.772956 3.492151 3.990957
16 H 3.974521 4.654644 4.570809 2.696707 3.258767
11 12 13 14 15
11 H 0.000000
12 C 2.148263 0.000000
13 H 3.090313 1.070000 0.000000
14 C 2.609306 1.355200 2.103938 0.000000
15 H 3.676398 2.107479 2.429165 1.070000 0.000000
16 H 2.358930 2.103938 3.048925 1.070000 1.852234
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.631396 -0.689408 0.045797
2 1 0 3.040326 -1.650823 -0.185195
3 1 0 3.252741 0.062634 0.485415
4 6 0 1.329210 -0.420958 -0.216526
5 1 0 0.707864 -1.172999 -0.656144
6 6 0 0.740656 0.962761 0.115930
7 1 0 1.273325 1.716380 -0.425572
8 1 0 0.832115 1.146297 1.166096
9 6 0 -0.746175 0.997680 -0.283712
10 1 0 -1.155064 1.959147 -0.052867
11 1 0 -0.837646 0.813986 -1.333850
12 6 0 -1.512862 -0.086816 0.495814
13 1 0 -1.292876 -0.256734 1.529078
14 6 0 -2.465211 -0.826701 -0.122382
15 1 0 -3.067144 -1.509009 0.440674
16 1 0 -2.615723 -0.728233 -1.177157
---------------------------------------------------------------------
Rotational constants (GHZ): 7.4459526 1.8462552 1.5995848
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 216.2821967740 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.680011805 A.U. after 12 cycles
Convg = 0.3148D-08 -V/T = 2.0024
S**2 = 0.0000

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17899 -11.17316 -11.16695 -11.16474 -11.16143
Alpha occ. eigenvalues -- -11.15592 -1.09556 -1.03729 -0.97249 -0.85551
Alpha occ. eigenvalues -- -0.76868 -0.75592 -0.64237 -0.61956 -0.61830
Alpha occ. eigenvalues -- -0.60033 -0.54668 -0.53184 -0.49328 -0.48153
Alpha occ. eigenvalues -- -0.46704 -0.35581 -0.34689
Alpha virt. eigenvalues -- 0.16103 0.20070 0.28941 0.29409 0.30487
Alpha virt. eigenvalues -- 0.31266 0.33121 0.35405 0.37208 0.37643
Alpha virt. eigenvalues -- 0.38720 0.39471 0.45298 0.48775 0.50589
Alpha virt. eigenvalues -- 0.55599 0.58039 0.88037 0.88971 0.93811
Alpha virt. eigenvalues -- 0.97529 0.99171 1.00866 1.02279 1.02638
Alpha virt. eigenvalues -- 1.05545 1.09921 1.10058 1.10313 1.17381
Alpha virt. eigenvalues -- 1.18706 1.22143 1.29373 1.32252 1.35593
Alpha virt. eigenvalues -- 1.36883 1.38177 1.38952 1.42546 1.42676
Alpha virt. eigenvalues -- 1.44398 1.46880 1.59909 1.64109 1.67799
Alpha virt. eigenvalues -- 1.73981 1.76885 2.02988 2.09321 2.21154
Alpha virt. eigenvalues -- 2.55576
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.218767 0.394615 0.400533 0.539071 -0.037784 -0.086464
2 H 0.394615 0.463871 -0.019254 -0.049935 -0.001260 0.002484
3 H 0.400533 -0.019254 0.467347 -0.055388 0.001928 -0.001064
4 C 0.539071 -0.049935 -0.055388 5.308785 0.396238 0.264753
5 H -0.037784 -0.001260 0.001928 0.396238 0.431890 -0.033529
6 C -0.086464 0.002484 -0.001064 0.264753 -0.033529 5.463379
7 H -0.001783 -0.000016 0.000770 -0.044664 0.001548 0.389715
8 H -0.001732 -0.000019 0.000793 -0.046864 0.001587 0.387810
9 C 0.003062 -0.000069 0.000002 -0.084356 -0.004923 0.246949
10 H -0.000054 0.000000 0.000001 0.004083 0.000152 -0.044824
11 H 0.000019 0.000000 0.000003 -0.000936 0.001080 -0.042804
12 C 0.000049 -0.000002 -0.000003 -0.005395 0.004442 -0.093327
13 H -0.000029 0.000000 0.000001 0.000358 0.000192 -0.001075
14 C 0.000012 0.000000 0.000000 -0.000507 0.001523 0.002439
15 H 0.000000 0.000000 0.000000 -0.000002 0.000027 -0.000079
16 H 0.000000 0.000000 0.000000 0.000005 0.000055 0.000050
7 8 9 10 11 12
1 C -0.001783 -0.001732 0.003062 -0.000054 0.000019 0.000049
2 H -0.000016 -0.000019 -0.000069 0.000000 0.000000 -0.000002
3 H 0.000770 0.000793 0.000002 0.000001 0.000003 -0.000003
4 C -0.044664 -0.046864 -0.084356 0.004083 -0.000936 -0.005395
5 H 0.001548 0.001587 -0.004923 0.000152 0.001080 0.004442
6 C 0.389715 0.387810 0.246949 -0.044824 -0.042804 -0.093327
7 H 0.483462 -0.022461 -0.039150 -0.001386 -0.001654 0.003952
8 H -0.022461 0.494514 -0.042986 -0.001451 0.003190 -0.002037
9 C -0.039150 -0.042986 5.434476 0.390510 0.391875 0.277864
10 H -0.001386 -0.001451 0.390510 0.489320 -0.021580 -0.045264
11 H -0.001654 0.003190 0.391875 -0.021580 0.490053 -0.048369
12 C 0.003952 -0.002037 0.277864 -0.045264 -0.048369 5.300878
13 H 0.000003 0.001825 -0.032491 0.000505 0.001759 0.396515
14 C -0.000067 0.000044 -0.083424 -0.000702 0.001223 0.535681
15 H 0.000001 0.000001 0.002620 -0.000059 0.000073 -0.050894
16 H 0.000000 0.000002 -0.001603 0.000108 0.002079 -0.054613
13 14 15 16
1 C -0.000029 0.000012 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000001 0.000000 0.000000 0.000000
4 C 0.000358 -0.000507 -0.000002 0.000005
5 H 0.000192 0.001523 0.000027 0.000055
6 C -0.001075 0.002439 -0.000079 0.000050
7 H 0.000003 -0.000067 0.000001 0.000000
8 H 0.001825 0.000044 0.000001 0.000002
9 C -0.032491 -0.083424 0.002620 -0.001603
10 H 0.000505 -0.000702 -0.000059 0.000108
11 H 0.001759 0.001223 0.000073 0.002079
12 C 0.396515 0.535681 -0.050894 -0.054613
13 H 0.442037 -0.038315 -0.001270 0.001999
14 C -0.038315 5.215162 0.393519 0.399446
15 H -0.001270 0.393519 0.463608 -0.018978
16 H 0.001999 0.399446 -0.018978 0.463958
Mulliken atomic charges:
1
1 C -0.428282
2 H 0.209584
3 H 0.204333
4 C -0.225248
5 H 0.236834
6 C -0.454411
7 H 0.231732
8 H 0.227784
9 C -0.458357
10 H 0.230642
11 H 0.223991
12 C -0.219477
13 H 0.227985
14 C -0.426034
15 H 0.211432
16 H 0.207493
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.014365
2 H 0.000000
3 H 0.000000
4 C 0.011586
5 H 0.000000
6 C 0.005104
7 H 0.000000
8 H 0.000000
9 C -0.003725
10 H 0.000000
11 H 0.000000
12 C 0.008508
13 H 0.000000
14 C -0.007108
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 791.4111
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.1174 Y= 0.3833 Z= 0.0373 Tot= 0.4026
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -40.0429 YY= -38.2156 ZZ= -38.7022
XY= 1.3318 XZ= 1.0389 YZ= 0.5336
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.0560 YY= 0.7713 ZZ= 0.2847
XY= 1.3318 XZ= 1.0389 YZ= 0.5336
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 6.6005 YYY= 1.4837 ZZZ= 0.9287 XYY= 1.3530
XXY= -5.4762 XXZ= 1.3242 XZZ= -5.3156 YZZ= 0.5391
YYZ= -0.9851 XYZ= 2.3459
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -804.6113 YYYY= -205.2303 ZZZZ= -80.7264 XXXY= 16.1269
XXXZ= 14.1153 YYYX= -4.4401 YYYZ= 0.9434 ZZZX= 3.7452
ZZZY= 0.5319 XXYY= -156.2937 XXZZ= -151.7633 YYZZ= -49.6485
XXYZ= 0.5548 YYXZ= -5.0242 ZZXY= 5.3270
N-N= 2.162821967740D+02 E-N=-9.706724546924D+02 KE= 2.311285951847D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.050113709 -0.000070544 -0.021421797
2 1 0.004841326 -0.000220877 0.001973779
3 1 0.004918243 0.000289995 0.002974656
4 6 0.058398598 -0.001156413 0.011894652
5 1 -0.003517135 0.000306281 -0.002606859
6 6 -0.021126513 -0.004343293 0.020675281
7 1 0.007279346 -0.006909453 -0.003485039
8 1 0.006062354 0.007148413 -0.004153682
9 6 0.008823913 0.028365447 0.013326795
10 1 -0.001838593 -0.000645711 -0.011278863
11 1 -0.006074853 -0.007592987 0.000930788
12 6 -0.051210488 -0.025823514 0.009125922
13 1 0.003495608 0.001660199 -0.006388602
14 6 0.050073739 0.009795737 -0.014990663
15 1 -0.003601018 -0.001354586 0.005670867
16 1 -0.006410818 0.000551307 -0.002247235
-------------------------------------------------------------------
Cartesian Forces: Max 0.058398598 RMS 0.017882901

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.043160641 RMS 0.009068874
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356
Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669
Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983
Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.58282110D-02.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.05775322 RMS(Int)= 0.00124955
Iteration 2 RMS(Cart)= 0.00181336 RMS(Int)= 0.00017550
Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00017550
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017550
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.00197 0.00000 0.00509 0.00509 2.02709
R2 2.02201 0.00278 0.00000 0.00717 0.00717 2.02917
R3 2.56096 -0.04316 0.00000 -0.07775 -0.07775 2.48321
R4 2.02201 0.00175 0.00000 0.00451 0.00451 2.02652
R5 2.91018 -0.00719 0.00000 -0.02387 -0.02387 2.88631
R6 2.02201 0.01024 0.00000 0.02638 0.02638 2.04839
R7 2.02201 0.01008 0.00000 0.02596 0.02596 2.04797
R8 2.91018 0.00830 0.00000 0.02757 0.02757 2.93775
R9 2.02201 0.01128 0.00000 0.02906 0.02906 2.05107
R10 2.02201 0.00937 0.00000 0.02414 0.02414 2.04615
R11 2.91018 -0.01170 0.00000 -0.03886 -0.03886 2.87132
R12 2.02201 0.00304 0.00000 0.00782 0.00782 2.02983
R13 2.56096 -0.04213 0.00000 -0.07589 -0.07589 2.48506
R14 2.02201 0.00208 0.00000 0.00535 0.00535 2.02736
R15 2.02201 0.00217 0.00000 0.00560 0.00560 2.02761
A1 2.09241 -0.00665 0.00000 -0.03784 -0.03784 2.05458
A2 2.09836 0.00314 0.00000 0.01784 0.01784 2.11619
A3 2.09241 0.00352 0.00000 0.02000 0.02000 2.11242
A4 2.09241 -0.00261 0.00000 -0.00521 -0.00521 2.08720
A5 2.09836 0.01334 0.00000 0.05657 0.05657 2.15493
A6 2.09241 -0.01073 0.00000 -0.05136 -0.05136 2.04105
A7 1.91063 -0.00447 0.00000 -0.01952 -0.02001 1.89062
A8 1.91063 -0.00295 0.00000 -0.00721 -0.00759 1.90304
A9 1.91063 0.01182 0.00000 0.05770 0.05741 1.96805
A10 1.91063 0.00016 0.00000 -0.02431 -0.02458 1.88605
A11 1.91063 -0.00155 0.00000 0.00128 0.00128 1.91191
A12 1.91063 -0.00301 0.00000 -0.00795 -0.00817 1.90246
A13 1.91063 -0.00165 0.00000 -0.00021 -0.00002 1.91061
A14 1.91063 -0.00191 0.00000 0.00155 0.00139 1.91203
A15 1.91063 0.01128 0.00000 0.05463 0.05438 1.96501
A16 1.91063 0.00019 0.00000 -0.02183 -0.02215 1.88848
A17 1.91063 -0.00445 0.00000 -0.02271 -0.02311 1.88753
A18 1.91063 -0.00346 0.00000 -0.01143 -0.01208 1.89855
A19 2.09241 -0.01176 0.00000 -0.05654 -0.05654 2.03588
A20 2.09836 0.01434 0.00000 0.06080 0.06080 2.15916
A21 2.09241 -0.00257 0.00000 -0.00426 -0.00426 2.08815
A22 2.09836 0.00336 0.00000 0.01912 0.01912 2.11748
A23 2.09241 0.00324 0.00000 0.01844 0.01844 2.11085
A24 2.09241 -0.00660 0.00000 -0.03756 -0.03756 2.05486
D1 0.00000 0.00021 0.00000 0.00505 0.00506 0.00506
D2 3.14159 0.00018 0.00000 0.00400 0.00399 -3.13760
D3 3.14159 0.00027 0.00000 0.00649 0.00650 -3.13510
D4 0.00000 0.00024 0.00000 0.00543 0.00542 0.00542
D5 1.04526 -0.00231 0.00000 -0.02346 -0.02324 1.02202
D6 -1.04914 0.00204 0.00000 0.02268 0.02260 -1.02653
D7 3.13965 0.00030 0.00000 0.00149 0.00133 3.14098
D8 -2.09633 -0.00234 0.00000 -0.02451 -0.02428 -2.12062
D9 2.09246 0.00201 0.00000 0.02162 0.02156 2.11401
D10 -0.00194 0.00027 0.00000 0.00044 0.00028 -0.00166
D11 -3.14143 0.00140 0.00000 0.02940 0.02944 -3.11199
D12 -1.04704 -0.00054 0.00000 0.00348 0.00323 -1.04381
D13 1.04736 0.00096 0.00000 0.02388 0.02382 1.07118
D14 -1.04704 0.00222 0.00000 0.04161 0.04188 -1.00516
D15 1.04736 0.00028 0.00000 0.01569 0.01567 1.06303
D16 -3.14143 0.00177 0.00000 0.03609 0.03626 -3.10518
D17 1.04736 -0.00038 0.00000 0.00776 0.00784 1.05520
D18 -3.14143 -0.00232 0.00000 -0.01816 -0.01837 3.12338
D19 -1.04704 -0.00082 0.00000 0.00224 0.00222 -1.04482
D20 0.71209 0.00040 0.00000 0.02394 0.02383 0.73592
D21 -2.42950 0.00040 0.00000 0.02418 0.02407 -2.40543
D22 -1.38230 -0.00177 0.00000 0.00464 0.00496 -1.37734
D23 1.75929 -0.00176 0.00000 0.00489 0.00520 1.76449
D24 2.80649 0.00284 0.00000 0.05229 0.05208 2.85857
D25 -0.33510 0.00285 0.00000 0.05253 0.05232 -0.28278
D26 -3.03164 -0.00375 0.00000 -0.08787 -0.08788 -3.11951
D27 0.10995 -0.00372 0.00000 -0.08736 -0.08736 0.02259
D28 0.10995 -0.00374 0.00000 -0.08763 -0.08763 0.02232
D29 -3.03164 -0.00372 0.00000 -0.08712 -0.08712 -3.11876
Item Value Threshold Converged?
Maximum Force 0.043161 0.000450 NO
RMS Force 0.009069 0.000300 NO
Maximum Displacement 0.161413 0.001800 NO
RMS Displacement 0.057353 0.001200 NO
Predicted change in Energy=-8.609773D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.039402 -0.022075 0.005762
2 1 0 0.054754 -0.044835 1.078102
3 1 0 0.982697 -0.003939 -0.506972
4 6 0 -1.093634 -0.014957 -0.659764
5 1 0 -2.022508 -0.027451 -0.123994
6 6 0 -1.174597 0.011959 -2.184747
7 1 0 -0.652954 -0.857021 -2.569109
8 1 0 -0.667323 0.897220 -2.550087
9 6 0 -2.637976 0.014292 -2.709398
10 1 0 -2.633208 0.003458 -3.794711
11 1 0 -3.147982 -0.876407 -2.364501
12 6 0 -3.420075 1.233946 -2.251733
13 1 0 -2.905514 2.176256 -2.284225
14 6 0 -4.664517 1.186670 -1.829293
15 1 0 -5.187292 2.075648 -1.533667
16 1 0 -5.191471 0.253993 -1.768571
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072691 0.000000
3 H 1.073793 1.837175 0.000000
4 C 1.314057 2.083234 2.081974 0.000000
5 H 2.065995 2.400074 3.029601 1.072387 0.000000
6 C 2.504652 3.487221 2.732965 1.527368 2.228724
7 H 2.794003 3.802978 2.766859 2.132808 2.922748
8 H 2.806587 3.817410 2.776503 2.141759 2.928732
9 C 3.813368 4.647521 4.237958 2.566486 2.657980
10 H 4.646191 5.565230 4.887131 3.492638 3.721300
11 H 4.062936 4.774991 4.612387 2.805097 2.647129
12 C 4.317621 4.979711 4.894992 3.083254 2.841055
13 H 4.330038 5.000168 4.798965 3.274630 3.209770
14 C 5.191854 5.678122 5.920904 3.944986 3.370808
15 H 5.838545 6.228711 6.591475 4.678929 4.052908
16 H 5.530507 5.976264 6.307021 4.253711 3.581365
6 7 8 9 10
6 C 0.000000
7 H 1.083961 0.000000
8 H 1.083738 1.754402 0.000000
9 C 1.554588 2.172368 2.165275 0.000000
10 H 2.172465 2.482726 2.492509 1.085378 0.000000
11 H 2.171578 2.503478 3.055137 1.082776 1.756319
12 C 2.557325 3.482790 2.789273 1.519437 2.124627
13 H 2.773113 3.788926 2.591548 2.219558 2.660220
14 C 3.699437 4.562525 4.071963 2.501183 3.064159
15 H 4.558995 5.498446 4.780369 3.482893 3.991195
16 H 4.045622 4.740607 4.635993 2.731839 3.273029
11 12 13 14 15
11 H 0.000000
12 C 2.130807 0.000000
13 H 3.063330 1.074140 0.000000
14 C 2.615839 1.315039 2.068897 0.000000
15 H 3.682893 2.084979 2.404157 1.072833 0.000000
16 H 2.410142 2.081249 3.030940 1.072965 1.836743
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.675475 -0.664822 0.048062
2 1 0 3.108235 -1.616337 -0.192780
3 1 0 3.310740 0.072206 0.502219
4 6 0 1.411161 -0.408144 -0.201685
5 1 0 0.796163 -1.163368 -0.650492
6 6 0 0.744602 0.929075 0.115167
7 1 0 1.277874 1.709777 -0.415019
8 1 0 0.831723 1.124512 1.177571
9 6 0 -0.757490 0.961897 -0.284063
10 1 0 -1.168947 1.941885 -0.064130
11 1 0 -0.853551 0.785758 -1.348089
12 6 0 -1.581846 -0.075301 0.459812
13 1 0 -1.374267 -0.195064 1.506877
14 6 0 -2.511969 -0.811931 -0.107261
15 1 0 -3.085480 -1.519677 0.459442
16 1 0 -2.722088 -0.724336 -1.155799
---------------------------------------------------------------------
Rotational constants (GHZ): 7.8293240 1.7657160 1.5491967
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 215.8868620979 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.688230922 A.U. after 11 cycles
Convg = 0.7341D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001121020 -0.000000725 0.000251126
2 1 0.002272882 -0.000035597 0.000197769
3 1 0.002397665 -0.000052224 0.002103335
4 6 -0.000905598 0.000393821 -0.005129769
5 1 -0.002678711 0.000142006 -0.000408006
6 6 -0.006691390 0.000165828 0.004571304
7 1 -0.000330058 0.000401938 -0.002739222
8 1 0.000872529 0.000279117 -0.001593885
9 6 0.002458603 0.005564529 0.004149591
10 1 0.002312767 -0.001809080 -0.000660855
11 1 0.000050296 -0.002080083 -0.001472894
12 6 0.002986883 -0.004707821 0.001106092
13 1 0.001587680 0.001059945 -0.002300271
14 6 0.001603614 0.001405166 0.000571037
15 1 -0.001840203 -0.001106727 0.000647471
16 1 -0.002975937 0.000379907 0.000707175
-------------------------------------------------------------------
Cartesian Forces: Max 0.006691390 RMS 0.002321270

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006750035 RMS 0.001885949
Search for a local minimum.
Step number 2 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 9.55D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01
Eigenvalues --- 0.00236 0.00237 0.00238 0.01244 0.01248
Eigenvalues --- 0.02681 0.02681 0.02681 0.02805 0.03961
Eigenvalues --- 0.03980 0.05249 0.05292 0.09226 0.09405
Eigenvalues --- 0.12747 0.12791 0.14711 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16015 0.20799 0.22000
Eigenvalues --- 0.22000 0.23164 0.27959 0.28519 0.29463
Eigenvalues --- 0.36672 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434
Eigenvalues --- 0.53924 0.593591000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.83375642D-03.
Quartic linear search produced a step of 0.02295.
Iteration 1 RMS(Cart)= 0.09060862 RMS(Int)= 0.00419853
Iteration 2 RMS(Cart)= 0.00554749 RMS(Int)= 0.00006170
Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00005926
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005926
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02709 0.00023 0.00012 0.00093 0.00105 2.02814
R2 2.02917 0.00110 0.00016 0.00342 0.00359 2.03276
R3 2.48321 0.00435 -0.00178 0.00355 0.00177 2.48498
R4 2.02652 0.00211 0.00010 0.00602 0.00613 2.03265
R5 2.88631 -0.00299 -0.00055 -0.01202 -0.01256 2.87374
R6 2.04839 0.00049 0.00061 0.00290 0.00350 2.05189
R7 2.04797 0.00117 0.00060 0.00473 0.00533 2.05330
R8 2.93775 -0.00675 0.00063 -0.02234 -0.02170 2.91604
R9 2.05107 0.00069 0.00067 0.00360 0.00426 2.05533
R10 2.04615 0.00122 0.00055 0.00475 0.00530 2.05145
R11 2.87132 -0.00286 -0.00089 -0.01245 -0.01334 2.85798
R12 2.02983 0.00176 0.00018 0.00526 0.00543 2.03527
R13 2.48506 0.00363 -0.00174 0.00231 0.00057 2.48563
R14 2.02736 0.00016 0.00012 0.00075 0.00087 2.02823
R15 2.02761 0.00117 0.00013 0.00352 0.00365 2.03126
A1 2.05458 -0.00356 -0.00087 -0.02456 -0.02543 2.02915
A2 2.11619 0.00104 0.00041 0.00758 0.00799 2.12418
A3 2.11242 0.00252 0.00046 0.01698 0.01744 2.12986
A4 2.08720 0.00032 -0.00012 0.00406 0.00394 2.09114
A5 2.15493 0.00280 0.00130 0.01613 0.01742 2.17235
A6 2.04105 -0.00311 -0.00118 -0.02018 -0.02136 2.01969
A7 1.89062 0.00267 -0.00046 0.02046 0.01995 1.91057
A8 1.90304 0.00131 -0.00017 0.01137 0.01116 1.91420
A9 1.96805 -0.00286 0.00132 -0.00790 -0.00655 1.96149
A10 1.88605 -0.00096 -0.00056 -0.01169 -0.01242 1.87363
A11 1.91191 -0.00088 0.00003 -0.01283 -0.01278 1.89913
A12 1.90246 0.00078 -0.00019 0.00042 0.00022 1.90269
A13 1.91061 -0.00095 0.00000 -0.01581 -0.01579 1.89483
A14 1.91203 0.00045 0.00003 -0.00128 -0.00126 1.91076
A15 1.96501 -0.00309 0.00125 -0.00908 -0.00780 1.95721
A16 1.88848 -0.00091 -0.00051 -0.01097 -0.01173 1.87675
A17 1.88753 0.00268 -0.00053 0.01946 0.01884 1.90637
A18 1.89855 0.00191 -0.00028 0.01784 0.01751 1.91606
A19 2.03588 -0.00335 -0.00130 -0.02146 -0.02283 2.01305
A20 2.15916 0.00342 0.00140 0.01923 0.02055 2.17970
A21 2.08815 -0.00006 -0.00010 0.00224 0.00206 2.09021
A22 2.11748 0.00110 0.00044 0.00804 0.00848 2.12596
A23 2.11085 0.00232 0.00042 0.01564 0.01606 2.12691
A24 2.05486 -0.00342 -0.00086 -0.02368 -0.02455 2.03031
D1 0.00506 0.00005 0.00012 0.00202 0.00214 0.00721
D2 -3.13760 0.00004 0.00009 0.00129 0.00138 -3.13622
D3 -3.13510 -0.00002 0.00015 -0.00014 0.00002 -3.13508
D4 0.00542 -0.00003 0.00012 -0.00087 -0.00075 0.00468
D5 1.02202 0.00066 -0.00053 -0.01324 -0.01371 1.00831
D6 -1.02653 -0.00041 0.00052 -0.01702 -0.01656 -1.04309
D7 3.14098 -0.00044 0.00003 -0.02032 -0.02030 3.12068
D8 -2.12062 0.00065 -0.00056 -0.01394 -0.01443 -2.13505
D9 2.11401 -0.00042 0.00049 -0.01772 -0.01728 2.09674
D10 -0.00166 -0.00045 0.00001 -0.02102 -0.02103 -0.02268
D11 -3.11199 0.00058 0.00068 0.02267 0.02333 -3.08867
D12 -1.04381 -0.00082 0.00007 -0.00086 -0.00077 -1.04457
D13 1.07118 -0.00014 0.00055 0.01488 0.01539 1.08657
D14 -1.00516 0.00147 0.00096 0.03447 0.03541 -0.96975
D15 1.06303 0.00006 0.00036 0.01094 0.01132 1.07435
D16 -3.10518 0.00075 0.00083 0.02668 0.02748 -3.07769
D17 1.05520 0.00025 0.00018 0.01315 0.01334 1.06854
D18 3.12338 -0.00115 -0.00042 -0.01038 -0.01075 3.11263
D19 -1.04482 -0.00047 0.00005 0.00536 0.00541 -1.03941
D20 0.73592 0.00042 0.00055 0.16361 0.16407 0.89999
D21 -2.40543 0.00010 0.00055 0.14048 0.14106 -2.26437
D22 -1.37734 0.00174 0.00011 0.17590 0.17607 -1.20127
D23 1.76449 0.00142 0.00012 0.15277 0.15305 1.91755
D24 2.85857 0.00030 0.00120 0.16849 0.16954 3.02812
D25 -0.28278 -0.00002 0.00120 0.14535 0.14653 -0.13625
D26 -3.11951 0.00004 -0.00202 0.00386 0.00193 -3.11758
D27 0.02259 -0.00013 -0.00201 -0.00226 -0.00418 0.01841
D28 0.02232 -0.00029 -0.00201 -0.01993 -0.02202 0.00030
D29 -3.11876 -0.00047 -0.00200 -0.02605 -0.02813 3.13630
Item Value Threshold Converged?
Maximum Force 0.006750 0.000450 NO
RMS Force 0.001886 0.000300 NO
Maximum Displacement 0.418355 0.001800 NO
RMS Displacement 0.090860 0.001200 NO
Predicted change in Energy=-1.078248D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.018529 -0.030241 0.026135
2 1 0 -0.034872 -0.066054 1.098657
3 1 0 0.953259 -0.010714 -0.434688
4 6 0 -1.126594 -0.012138 -0.681729
5 1 0 -2.079763 -0.026722 -0.183498
6 6 0 -1.176663 0.031493 -2.200998
7 1 0 -0.641152 -0.822142 -2.605385
8 1 0 -0.675609 0.927102 -2.557981
9 6 0 -2.621685 0.014255 -2.742093
10 1 0 -2.584275 -0.007435 -3.828867
11 1 0 -3.120318 -0.892473 -2.413923
12 6 0 -3.412181 1.223602 -2.295010
13 1 0 -2.941966 2.175091 -2.478120
14 6 0 -4.604253 1.180344 -1.740744
15 1 0 -5.130999 2.072818 -1.461479
16 1 0 -5.106596 0.249974 -1.547187
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073245 0.000000
3 H 1.075691 1.824997 0.000000
4 C 1.314992 2.089148 2.094473 0.000000
5 H 2.071869 2.413928 3.043448 1.075629 0.000000
6 C 2.511017 3.492983 2.767346 1.520720 2.211173
7 H 2.817740 3.828730 2.812914 2.142945 2.927085
8 H 2.833004 3.842904 2.835680 2.146132 2.918835
9 C 3.800195 4.631351 4.254993 2.545799 2.615677
10 H 4.630832 5.548278 4.902510 3.468333 3.680166
11 H 4.039606 4.747754 4.613990 2.783959 2.609038
12 C 4.298454 4.958468 4.903203 3.058372 2.792334
13 H 4.436356 5.125159 4.911836 3.362524 3.294945
14 C 5.061249 5.522223 5.831838 3.825917 3.202355
15 H 5.724788 6.090942 6.512572 4.581519 3.918079
16 H 5.333131 5.729114 6.166641 4.081439 3.331356
6 7 8 9 10
6 C 0.000000
7 H 1.085815 0.000000
8 H 1.086558 1.750225 0.000000
9 C 1.543103 2.154242 2.157405 0.000000
10 H 2.152404 2.436469 2.476190 1.087634 0.000000
11 H 2.162602 2.487543 3.050936 1.085581 1.752912
12 C 2.535252 3.458324 2.765121 1.512378 2.133916
13 H 2.790717 3.780654 2.588480 2.200335 2.591502
14 C 3.644182 4.523685 4.020728 2.508593 3.138692
15 H 4.511171 5.463336 4.729216 3.489171 4.051886
16 H 3.989934 4.712686 4.594982 2.767336 3.410928
11 12 13 14 15
11 H 0.000000
12 C 2.139415 0.000000
13 H 3.073415 1.077016 0.000000
14 C 2.636628 1.315339 2.072786 0.000000
15 H 3.707147 2.090521 2.415758 1.073294 0.000000
16 H 2.449840 2.092422 3.042751 1.074897 1.825021
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.637259 -0.686727 0.061420
2 1 0 3.050621 -1.651289 -0.163538
3 1 0 3.311612 0.030907 0.494270
4 6 0 1.376600 -0.401530 -0.180671
5 1 0 0.732042 -1.148537 -0.609043
6 6 0 0.728139 0.943751 0.106216
7 1 0 1.262907 1.724218 -0.426596
8 1 0 0.801930 1.166632 1.167106
9 6 0 -0.756284 0.982032 -0.313532
10 1 0 -1.141822 1.982689 -0.131891
11 1 0 -0.836327 0.789170 -1.378841
12 6 0 -1.591147 -0.019948 0.452189
13 1 0 -1.491102 0.019899 1.523808
14 6 0 -2.417706 -0.884735 -0.094673
15 1 0 -3.003530 -1.560495 0.498722
16 1 0 -2.547501 -0.950248 -1.159692
---------------------------------------------------------------------
Rotational constants (GHZ): 7.4291477 1.8346132 1.5855478
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 216.6626914468 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689302300 A.U. after 12 cycles
Convg = 0.2633D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001096469 -0.000248024 0.000613042
2 1 0.000084500 0.000066265 0.000096111
3 1 -0.000147493 0.000006866 0.000204751
4 6 -0.001327840 -0.000295560 -0.001489467
5 1 0.000528133 0.000254793 0.000162418
6 6 0.000898324 0.000189820 0.001241376
7 1 0.000354640 0.000648418 0.000087884
8 1 -0.000022838 -0.000438948 0.000108803
9 6 -0.001707573 -0.000024833 0.000424747
10 1 -0.000209651 0.000323428 0.000579839
11 1 -0.000067524 0.000303363 -0.000598601
12 6 0.001446021 -0.000754688 -0.003078857
13 1 0.000006269 -0.000011019 0.000109530
14 6 -0.001030767 -0.000098873 0.001204165
15 1 0.000056599 -0.000030602 0.000313567
16 1 0.000042732 0.000109594 0.000020691
-------------------------------------------------------------------
Cartesian Forces: Max 0.003078857 RMS 0.000765587

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001732291 RMS 0.000443698
Search for a local minimum.
Step number 3 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2 3
Trust test= 9.94D-01 RLast= 4.06D-01 DXMaxT set to 6.00D-01
Eigenvalues --- 0.00212 0.00237 0.00246 0.01259 0.01324
Eigenvalues --- 0.02681 0.02681 0.02687 0.02782 0.03965
Eigenvalues --- 0.03976 0.05193 0.05344 0.09134 0.09604
Eigenvalues --- 0.12715 0.12881 0.14603 0.15999 0.16000
Eigenvalues --- 0.16000 0.16012 0.16085 0.20577 0.21997
Eigenvalues --- 0.22014 0.23111 0.27552 0.28521 0.31184
Eigenvalues --- 0.37090 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37358 0.37441
Eigenvalues --- 0.53935 0.592161000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.71690196D-04.
Quartic linear search produced a step of 0.14913.
Iteration 1 RMS(Cart)= 0.07653665 RMS(Int)= 0.00327681
Iteration 2 RMS(Cart)= 0.00490211 RMS(Int)= 0.00006111
Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00006038
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006038
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02814 0.00009 0.00016 0.00030 0.00045 2.02859
R2 2.03276 -0.00022 0.00053 -0.00071 -0.00017 2.03259
R3 2.48498 0.00137 0.00026 0.00194 0.00221 2.48718
R4 2.03265 -0.00040 0.00091 -0.00135 -0.00044 2.03221
R5 2.87374 -0.00040 -0.00187 -0.00140 -0.00327 2.87047
R6 2.05189 -0.00037 0.00052 -0.00094 -0.00042 2.05147
R7 2.05330 -0.00041 0.00079 -0.00113 -0.00034 2.05296
R8 2.91604 0.00173 -0.00324 0.00785 0.00461 2.92065
R9 2.05533 -0.00059 0.00064 -0.00162 -0.00098 2.05435
R10 2.05145 -0.00040 0.00079 -0.00113 -0.00034 2.05111
R11 2.85798 -0.00132 -0.00199 -0.00517 -0.00716 2.85083
R12 2.03527 -0.00003 0.00081 -0.00018 0.00063 2.03590
R13 2.48563 0.00149 0.00008 0.00227 0.00235 2.48798
R14 2.02823 0.00003 0.00013 0.00011 0.00024 2.02847
R15 2.03126 -0.00011 0.00054 -0.00040 0.00015 2.03141
A1 2.02915 -0.00014 -0.00379 -0.00050 -0.00429 2.02486
A2 2.12418 0.00003 0.00119 0.00015 0.00134 2.12552
A3 2.12986 0.00011 0.00260 0.00035 0.00295 2.13281
A4 2.09114 -0.00046 0.00059 -0.00330 -0.00272 2.08842
A5 2.17235 0.00015 0.00260 0.00077 0.00336 2.17572
A6 2.01969 0.00031 -0.00319 0.00253 -0.00066 2.01903
A7 1.91057 -0.00028 0.00298 -0.00303 -0.00007 1.91051
A8 1.91420 -0.00010 0.00166 -0.00053 0.00112 1.91533
A9 1.96149 0.00039 -0.00098 0.00396 0.00299 1.96448
A10 1.87363 -0.00020 -0.00185 -0.00476 -0.00664 1.86699
A11 1.89913 0.00016 -0.00191 0.00275 0.00084 1.89997
A12 1.90269 0.00000 0.00003 0.00124 0.00127 1.90396
A13 1.89483 0.00044 -0.00235 0.00326 0.00090 1.89573
A14 1.91076 0.00014 -0.00019 0.00311 0.00292 1.91368
A15 1.95721 -0.00028 -0.00116 -0.00034 -0.00150 1.95571
A16 1.87675 -0.00015 -0.00175 -0.00136 -0.00314 1.87361
A17 1.90637 -0.00037 0.00281 -0.00687 -0.00407 1.90229
A18 1.91606 0.00023 0.00261 0.00212 0.00472 1.92078
A19 2.01305 0.00000 -0.00340 0.00054 -0.00314 2.00990
A20 2.17970 0.00006 0.00306 0.00047 0.00325 2.18295
A21 2.09021 -0.00006 0.00031 -0.00009 -0.00007 2.09014
A22 2.12596 0.00009 0.00126 0.00053 0.00178 2.12773
A23 2.12691 -0.00001 0.00239 -0.00044 0.00194 2.12885
A24 2.03031 -0.00007 -0.00366 -0.00004 -0.00372 2.02659
D1 0.00721 -0.00003 0.00032 -0.00005 0.00027 0.00747
D2 -3.13622 -0.00009 0.00021 -0.00494 -0.00473 -3.14096
D3 -3.13508 0.00004 0.00000 0.00303 0.00303 -3.13205
D4 0.00468 -0.00002 -0.00011 -0.00186 -0.00197 0.00271
D5 1.00831 -0.00034 -0.00204 -0.05110 -0.05313 0.95518
D6 -1.04309 0.00012 -0.00247 -0.04323 -0.04571 -1.08880
D7 3.12068 -0.00008 -0.00303 -0.04710 -0.05013 3.07055
D8 -2.13505 -0.00040 -0.00215 -0.05581 -0.05796 -2.19300
D9 2.09674 0.00006 -0.00258 -0.04795 -0.05053 2.04620
D10 -0.02268 -0.00013 -0.00314 -0.05182 -0.05496 -0.07764
D11 -3.08867 -0.00004 0.00348 0.02856 0.03203 -3.05663
D12 -1.04457 0.00010 -0.00011 0.03052 0.03041 -1.01416
D13 1.08657 0.00030 0.00230 0.03518 0.03747 1.12404
D14 -0.96975 -0.00003 0.00528 0.02920 0.03448 -0.93526
D15 1.07435 0.00011 0.00169 0.03117 0.03286 1.10721
D16 -3.07769 0.00032 0.00410 0.03583 0.03992 -3.03777
D17 1.06854 -0.00018 0.00199 0.02574 0.02773 1.09626
D18 3.11263 -0.00004 -0.00160 0.02770 0.02610 3.13873
D19 -1.03941 0.00017 0.00081 0.03236 0.03316 -1.00625
D20 0.89999 0.00004 0.02447 0.07831 0.10279 1.00278
D21 -2.26437 0.00057 0.02104 0.12561 0.14664 -2.11773
D22 -1.20127 -0.00008 0.02626 0.07908 0.10536 -1.09592
D23 1.91755 0.00045 0.02283 0.12638 0.14921 2.06676
D24 3.02812 0.00019 0.02528 0.08354 0.10883 3.13694
D25 -0.13625 0.00072 0.02185 0.13084 0.15268 0.01643
D26 -3.11758 -0.00054 0.00029 -0.03605 -0.03576 3.12984
D27 0.01841 -0.00025 -0.00062 -0.02360 -0.02423 -0.00581
D28 0.00030 0.00001 -0.00328 0.01321 0.00993 0.01023
D29 3.13630 0.00031 -0.00420 0.02565 0.02146 -3.12543
Item Value Threshold Converged?
Maximum Force 0.001732 0.000450 NO
RMS Force 0.000444 0.000300 NO
Maximum Displacement 0.323667 0.001800 NO
RMS Displacement 0.076669 0.001200 NO
Predicted change in Energy=-2.364937D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.054650 -0.057969 0.041305
2 1 0 -0.088533 -0.103474 1.113290
3 1 0 0.926213 -0.056733 -0.400076
4 6 0 -1.150782 -0.004688 -0.685284
5 1 0 -2.110744 0.000670 -0.200592
6 6 0 -1.179078 0.060452 -2.202612
7 1 0 -0.612010 -0.770316 -2.610985
8 1 0 -0.693629 0.971946 -2.539866
9 6 0 -2.615357 0.012524 -2.771389
10 1 0 -2.557921 -0.024575 -3.856351
11 1 0 -3.108107 -0.896783 -2.442070
12 6 0 -3.426593 1.217277 -2.363573
13 1 0 -3.007960 2.168642 -2.647010
14 6 0 -4.556725 1.175447 -1.689448
15 1 0 -5.087838 2.067393 -1.416339
16 1 0 -4.998480 0.246945 -1.375910
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073485 0.000000
3 H 1.075599 1.822683 0.000000
4 C 1.316160 2.091172 2.097132 0.000000
5 H 2.071105 2.413808 3.044043 1.075397 0.000000
6 C 2.512673 3.494477 2.774008 1.518989 2.208994
7 H 2.802273 3.819547 2.786297 2.141212 2.941193
8 H 2.851572 3.855933 2.874155 2.145292 2.902377
9 C 3.804397 4.635626 4.262703 2.548943 2.619880
10 H 4.632408 5.549904 4.907755 3.469309 3.683093
11 H 4.024221 4.731569 4.599039 2.777274 2.612350
12 C 4.333554 4.997560 4.942200 3.080449 2.808928
13 H 4.572404 5.274981 5.047646 3.467109 3.389699
14 C 4.978504 5.427313 5.765706 3.741860 3.095096
15 H 5.654633 6.008722 6.458600 4.508699 3.822627
16 H 5.151983 5.516021 6.012193 3.917277 3.127466
6 7 8 9 10
6 C 0.000000
7 H 1.085593 0.000000
8 H 1.086380 1.745623 0.000000
9 C 1.545542 2.156841 2.160354 0.000000
10 H 2.154830 2.427681 2.490336 1.087114 0.000000
11 H 2.166747 2.505000 3.054736 1.085399 1.750326
12 C 2.532879 3.454507 2.749611 1.508592 2.127245
13 H 2.826086 3.792011 2.607621 2.195098 2.544649
14 C 3.593752 4.493997 3.960825 2.508366 3.182883
15 H 4.463680 5.432569 4.665982 3.488813 4.090290
16 H 3.912294 4.669192 4.517982 2.771569 3.490364
11 12 13 14 15
11 H 0.000000
12 C 2.139355 0.000000
13 H 3.073899 1.077352 0.000000
14 C 2.638005 1.316584 2.074135 0.000000
15 H 3.709150 2.092770 2.418821 1.073423 0.000000
16 H 2.453227 2.094719 3.044796 1.074974 1.823088
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.628808 -0.677980 0.068900
2 1 0 3.041137 -1.647799 -0.135572
3 1 0 3.312111 0.050636 0.467809
4 6 0 1.361415 -0.402340 -0.154734
5 1 0 0.712099 -1.164856 -0.546447
6 6 0 0.710682 0.944576 0.109261
7 1 0 1.262643 1.721178 -0.411067
8 1 0 0.761951 1.175324 1.169614
9 6 0 -0.765294 0.989513 -0.347004
10 1 0 -1.140466 2.000515 -0.209387
11 1 0 -0.826728 0.762924 -1.406709
12 6 0 -1.629967 0.033943 0.437264
13 1 0 -1.626209 0.183149 1.504227
14 6 0 -2.340210 -0.944891 -0.083149
15 1 0 -2.930960 -1.602928 0.525323
16 1 0 -2.358186 -1.135066 -1.141015
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2241636 1.8705917 1.6015729
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 216.8966917822 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689512323 A.U. after 11 cycles
Convg = 0.4851D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000372613 -0.000237424 -0.000087054
2 1 -0.000354326 0.000009247 -0.000082136
3 1 -0.000253269 -0.000105522 -0.000265394
4 6 -0.000563855 0.000104533 0.000197920
5 1 0.000462672 0.000341861 0.000206284
6 6 0.001398232 -0.000096865 0.000123801
7 1 0.000042135 0.000136778 0.000133583
8 1 -0.000535976 0.000164396 0.000177847
9 6 -0.001675205 -0.001004842 -0.001456830
10 1 0.000405782 -0.000096120 0.000219496
11 1 0.000230044 0.000338644 0.000131166
12 6 0.001136102 0.000506805 0.001593291
13 1 -0.000750398 -0.000094876 -0.000501434
14 6 -0.000107173 0.000033823 0.000655715
15 1 0.000106022 0.000120074 -0.000366325
16 1 0.000086599 -0.000120512 -0.000679930
-------------------------------------------------------------------
Cartesian Forces: Max 0.001675205 RMS 0.000576052

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000728593 RMS 0.000290872
Search for a local minimum.
Step number 4 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
Trust test= 8.88D-01 RLast= 3.60D-01 DXMaxT set to 8.49D-01
Eigenvalues --- 0.00119 0.00240 0.00343 0.01257 0.01682
Eigenvalues --- 0.02678 0.02681 0.02759 0.02963 0.03941
Eigenvalues --- 0.04025 0.05259 0.05333 0.09170 0.09786
Eigenvalues --- 0.12779 0.12997 0.14990 0.15995 0.16000
Eigenvalues --- 0.16000 0.16005 0.16021 0.20670 0.21953
Eigenvalues --- 0.22052 0.23106 0.27576 0.28558 0.30586
Eigenvalues --- 0.36932 0.37224 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37432
Eigenvalues --- 0.53928 0.596941000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.40782457D-04.
Quartic linear search produced a step of -0.01116.
Iteration 1 RMS(Cart)= 0.06514613 RMS(Int)= 0.00204593
Iteration 2 RMS(Cart)= 0.00287028 RMS(Int)= 0.00001064
Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001026
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 -0.00007 -0.00001 0.00004 0.00004 2.02863
R2 2.03259 -0.00012 0.00000 -0.00046 -0.00046 2.03213
R3 2.48718 -0.00042 -0.00002 0.00050 0.00047 2.48766
R4 2.03221 -0.00032 0.00000 -0.00113 -0.00113 2.03108
R5 2.87047 -0.00004 0.00004 -0.00166 -0.00163 2.86885
R6 2.05147 -0.00013 0.00000 -0.00064 -0.00063 2.05084
R7 2.05296 -0.00016 0.00000 -0.00068 -0.00068 2.05228
R8 2.92065 0.00069 -0.00005 0.00501 0.00496 2.92561
R9 2.05435 -0.00019 0.00001 -0.00110 -0.00109 2.05325
R10 2.05111 -0.00035 0.00000 -0.00116 -0.00116 2.04995
R11 2.85083 0.00029 0.00008 -0.00261 -0.00253 2.84830
R12 2.03590 -0.00024 -0.00001 -0.00037 -0.00037 2.03553
R13 2.48798 -0.00027 -0.00003 0.00085 0.00082 2.48881
R14 2.02847 -0.00005 0.00000 0.00000 -0.00001 2.02847
R15 2.03141 -0.00013 0.00000 -0.00031 -0.00031 2.03110
A1 2.02486 0.00047 0.00005 0.00088 0.00093 2.02579
A2 2.12552 -0.00025 -0.00001 -0.00089 -0.00090 2.12462
A3 2.13281 -0.00022 -0.00003 0.00001 -0.00002 2.13278
A4 2.08842 -0.00008 0.00003 -0.00243 -0.00240 2.08601
A5 2.17572 -0.00060 -0.00004 -0.00109 -0.00113 2.17459
A6 2.01903 0.00068 0.00001 0.00352 0.00352 2.02255
A7 1.91051 -0.00009 0.00000 -0.00030 -0.00030 1.91021
A8 1.91533 -0.00012 -0.00001 -0.00079 -0.00081 1.91452
A9 1.96448 0.00029 -0.00003 0.00251 0.00248 1.96695
A10 1.86699 0.00019 0.00007 -0.00123 -0.00116 1.86583
A11 1.89997 -0.00009 -0.00001 0.00058 0.00057 1.90054
A12 1.90396 -0.00018 -0.00001 -0.00095 -0.00097 1.90299
A13 1.89573 -0.00019 -0.00001 -0.00124 -0.00125 1.89448
A14 1.91368 0.00011 -0.00003 0.00074 0.00071 1.91440
A15 1.95571 -0.00054 0.00002 -0.00357 -0.00355 1.95216
A16 1.87361 0.00006 0.00004 0.00066 0.00070 1.87430
A17 1.90229 0.00048 0.00005 0.00147 0.00151 1.90380
A18 1.92078 0.00010 -0.00005 0.00207 0.00202 1.92280
A19 2.00990 0.00048 0.00004 0.00128 0.00129 2.01120
A20 2.18295 -0.00030 -0.00004 0.00015 0.00009 2.18305
A21 2.09014 -0.00017 0.00000 -0.00120 -0.00122 2.08892
A22 2.12773 -0.00013 -0.00002 0.00006 0.00000 2.12774
A23 2.12885 -0.00035 -0.00002 -0.00126 -0.00132 2.12752
A24 2.02659 0.00049 0.00004 0.00128 0.00128 2.02787
D1 0.00747 -0.00001 0.00000 -0.00043 -0.00043 0.00704
D2 -3.14096 0.00001 0.00005 -0.00188 -0.00183 3.14040
D3 -3.13205 -0.00011 -0.00003 -0.00259 -0.00263 -3.13468
D4 0.00271 -0.00010 0.00002 -0.00405 -0.00403 -0.00132
D5 0.95518 -0.00025 0.00059 -0.12343 -0.12283 0.83235
D6 -1.08880 -0.00035 0.00051 -0.12130 -0.12079 -1.20958
D7 3.07055 -0.00023 0.00056 -0.12122 -0.12066 2.94988
D8 -2.19300 -0.00023 0.00065 -0.12485 -0.12420 -2.31721
D9 2.04620 -0.00034 0.00056 -0.12272 -0.12216 1.92404
D10 -0.07764 -0.00022 0.00061 -0.12265 -0.12203 -0.19968
D11 -3.05663 0.00000 -0.00036 0.01449 0.01413 -3.04250
D12 -1.01416 0.00002 -0.00034 0.01499 0.01465 -0.99951
D13 1.12404 -0.00014 -0.00042 0.01573 0.01531 1.13935
D14 -0.93526 0.00002 -0.00038 0.01617 0.01578 -0.91948
D15 1.10721 0.00004 -0.00037 0.01667 0.01630 1.12351
D16 -3.03777 -0.00012 -0.00045 0.01741 0.01696 -3.02081
D17 1.09626 0.00009 -0.00031 0.01449 0.01418 1.11045
D18 3.13873 0.00011 -0.00029 0.01499 0.01470 -3.12975
D19 -1.00625 -0.00005 -0.00037 0.01573 0.01536 -0.99089
D20 1.00278 0.00020 -0.00115 0.06496 0.06382 1.06660
D21 -2.11773 -0.00029 -0.00164 0.05208 0.05044 -2.06729
D22 -1.09592 0.00046 -0.00118 0.06780 0.06663 -1.02929
D23 2.06676 -0.00004 -0.00167 0.05491 0.05325 2.12001
D24 3.13694 0.00004 -0.00121 0.06493 0.06372 -3.08253
D25 0.01643 -0.00045 -0.00170 0.05205 0.05034 0.06677
D26 3.12984 0.00048 0.00040 0.00729 0.00769 3.13753
D27 -0.00581 -0.00021 0.00027 -0.01041 -0.01014 -0.01595
D28 0.01023 -0.00004 -0.00011 -0.00617 -0.00627 0.00396
D29 -3.12543 -0.00073 -0.00024 -0.02387 -0.02410 3.13366
Item Value Threshold Converged?
Maximum Force 0.000729 0.000450 NO
RMS Force 0.000291 0.000300 YES
Maximum Displacement 0.282825 0.001800 NO
RMS Displacement 0.065090 0.001200 NO
Predicted change in Energy=-1.340770D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.061477 -0.110594 0.044501
2 1 0 -0.097051 -0.145998 1.116832
3 1 0 0.913281 -0.206398 -0.399411
4 6 0 -1.150237 0.041214 -0.679718
5 1 0 -2.102247 0.139255 -0.190573
6 6 0 -1.175120 0.101432 -2.196446
7 1 0 -0.582586 -0.713246 -2.600166
8 1 0 -0.713625 1.024871 -2.533680
9 6 0 -2.608639 0.013000 -2.774392
10 1 0 -2.541899 -0.039688 -3.857595
11 1 0 -3.084161 -0.900673 -2.434042
12 6 0 -3.443265 1.207672 -2.389718
13 1 0 -3.073888 2.157432 -2.738683
14 6 0 -4.547797 1.160495 -1.673949
15 1 0 -5.101554 2.046016 -1.426091
16 1 0 -4.951933 0.231967 -1.313775
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073504 0.000000
3 H 1.075355 1.823022 0.000000
4 C 1.316411 2.090894 2.097139 0.000000
5 H 2.069403 2.410703 3.042450 1.074801 0.000000
6 C 2.511375 3.493031 2.772276 1.518128 2.210095
7 H 2.762066 3.791251 2.708844 2.139990 2.973594
8 H 2.891642 3.882954 2.952617 2.143685 2.864042
9 C 3.801246 4.634110 4.253538 2.552527 2.635999
10 H 4.624271 5.543781 4.891329 3.470184 3.697616
11 H 3.987985 4.701177 4.538864 2.775765 2.660594
12 C 4.370325 5.032441 4.994038 3.089127 2.788563
13 H 4.686649 5.388167 5.192052 3.523940 3.392638
14 C 4.969488 5.413365 5.772020 3.712775 3.037112
15 H 5.675912 6.026311 6.504281 4.493240 3.762722
16 H 5.087124 5.442480 5.952224 3.858926 3.064456
6 7 8 9 10
6 C 0.000000
7 H 1.085258 0.000000
8 H 1.086022 1.744317 0.000000
9 C 1.548165 2.159323 2.161690 0.000000
10 H 2.155786 2.423575 2.495721 1.086536 0.000000
11 H 2.169125 2.514081 3.055665 1.084785 1.749813
12 C 2.530929 3.452202 2.739540 1.507254 2.126742
13 H 2.850698 3.803494 2.625941 2.194612 2.522362
14 C 3.573453 4.482374 3.931718 2.507599 3.198809
15 H 4.448790 5.423379 4.639333 3.487935 4.100513
16 H 3.880782 4.651819 4.481085 2.769906 3.514695
11 12 13 14 15
11 H 0.000000
12 C 2.139168 0.000000
13 H 3.073259 1.077154 0.000000
14 C 2.639770 1.317020 2.073632 0.000000
15 H 3.710635 2.093160 2.418004 1.073419 0.000000
16 H 2.454882 2.094214 3.043819 1.074809 1.823670
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.640334 -0.660173 0.045601
2 1 0 3.052474 -1.636852 -0.123664
3 1 0 3.339037 0.103603 0.336887
4 6 0 1.354385 -0.417179 -0.096626
5 1 0 0.693287 -1.214626 -0.383374
6 6 0 0.702954 0.935746 0.126848
7 1 0 1.274983 1.701515 -0.387123
8 1 0 0.724325 1.182035 1.184360
9 6 0 -0.761450 0.983585 -0.373200
10 1 0 -1.127262 2.001909 -0.274426
11 1 0 -0.796433 0.727277 -1.426690
12 6 0 -1.654187 0.060634 0.416102
13 1 0 -1.725164 0.279331 1.468430
14 6 0 -2.318360 -0.960763 -0.084063
15 1 0 -2.938388 -1.588547 0.527230
16 1 0 -2.278913 -1.206744 -1.129602
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2614985 1.8725049 1.6004215
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 216.9429531857 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.689792098 A.U. after 11 cycles
Convg = 0.4434D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000051560 -0.000614801 -0.000290496
2 1 -0.000227601 0.000223393 -0.000074935
3 1 -0.000097886 -0.000199078 -0.000241683
4 6 -0.000025443 -0.000178472 0.000441826
5 1 -0.000023597 0.000759264 -0.000095688
6 6 0.000956904 -0.000771485 -0.000173129
7 1 0.000215445 0.000132224 0.000119821
8 1 -0.000775333 0.000743764 0.000046125
9 6 -0.000206923 -0.000966020 -0.000485654
10 1 0.000311608 -0.000015410 -0.000045298
11 1 0.000233817 0.000106988 0.000466092
12 6 -0.000668541 0.000833812 0.000670142
13 1 -0.000016557 0.000016624 0.000347571
14 6 -0.000296737 -0.000056954 -0.000705836
15 1 0.000248602 0.000098749 -0.000041182
16 1 0.000320683 -0.000112599 0.000062325
-------------------------------------------------------------------
Cartesian Forces: Max 0.000966020 RMS 0.000417303

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000931385 RMS 0.000282782
Search for a local minimum.
Step number 5 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
Trust test= 2.09D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00
Eigenvalues --- -0.02530 0.00024 0.00240 0.00808 0.01255
Eigenvalues --- 0.01953 0.02662 0.02682 0.02763 0.03916
Eigenvalues --- 0.04002 0.05183 0.05327 0.09102 0.09675
Eigenvalues --- 0.12667 0.12847 0.13930 0.15408 0.15996
Eigenvalues --- 0.16000 0.16001 0.16013 0.20100 0.20681
Eigenvalues --- 0.21997 0.22919 0.27489 0.28335 0.30080
Eigenvalues --- 0.36366 0.37190 0.37216 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37426
Eigenvalues --- 0.53886 0.594671000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.53520288D-02.
Skip linear search -- no minimum in search direction.
Maximum step size ( 1.000) exceeded in Quadratic search.
-- Step size scaled by 0.044
Iteration 1 RMS(Cart)= 0.11945761 RMS(Int)= 0.04579051
Iteration 2 RMS(Cart)= 0.04607988 RMS(Int)= 0.00767551
Iteration 3 RMS(Cart)= 0.00381011 RMS(Int)= 0.00706141
Iteration 4 RMS(Cart)= 0.00004238 RMS(Int)= 0.00706133
Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00706133
Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00706133
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02863 -0.00007 0.00000 0.00032 0.00032 2.02895
R2 2.03213 0.00003 0.00000 0.01233 0.01233 2.04446
R3 2.48766 -0.00049 0.00000 -0.00920 -0.00920 2.47846
R4 2.03108 0.00005 0.00000 0.02805 0.02805 2.05913
R5 2.86885 -0.00027 0.00000 -0.02087 -0.02087 2.84797
R6 2.05084 -0.00003 0.00000 0.01109 0.01109 2.06193
R7 2.05228 0.00029 0.00000 0.03347 0.03347 2.08576
R8 2.92561 -0.00003 0.00000 -0.07446 -0.07446 2.85115
R9 2.05325 0.00007 0.00000 0.02228 0.02228 2.07553
R10 2.04995 -0.00005 0.00000 0.02502 0.02502 2.07497
R11 2.84830 0.00093 0.00000 0.05121 0.05121 2.89950
R12 2.03553 -0.00010 0.00000 0.01200 0.01200 2.04753
R13 2.48881 -0.00060 0.00000 -0.02162 -0.02162 2.46719
R14 2.02847 -0.00006 0.00000 -0.00004 -0.00004 2.02843
R15 2.03110 0.00000 0.00000 0.01040 0.01040 2.04150
A1 2.02579 0.00034 0.00000 -0.02990 -0.03014 1.99565
A2 2.12462 -0.00018 0.00000 0.01499 0.01476 2.13938
A3 2.13278 -0.00016 0.00000 0.01491 0.01468 2.14746
A4 2.08601 0.00041 0.00000 0.07473 0.07417 2.16018
A5 2.17459 -0.00050 0.00000 0.02170 0.02128 2.19587
A6 2.02255 0.00008 0.00000 -0.09682 -0.09717 1.92538
A7 1.91021 0.00003 0.00000 0.02206 0.02170 1.93191
A8 1.91452 0.00003 0.00000 0.01660 0.01537 1.92989
A9 1.96695 -0.00005 0.00000 -0.04710 -0.04741 1.91954
A10 1.86583 0.00024 0.00000 0.03095 0.03058 1.89641
A11 1.90054 -0.00001 0.00000 0.00194 0.00225 1.90280
A12 1.90299 -0.00022 0.00000 -0.02054 -0.02069 1.88230
A13 1.89448 -0.00042 0.00000 -0.02820 -0.02776 1.86672
A14 1.91440 -0.00021 0.00000 -0.03409 -0.03474 1.87966
A15 1.95216 0.00034 0.00000 0.09895 0.09929 2.05144
A16 1.87430 0.00026 0.00000 0.01221 0.01121 1.88551
A17 1.90380 0.00014 0.00000 -0.03935 -0.03890 1.86490
A18 1.92280 -0.00012 0.00000 -0.01323 -0.01325 1.90955
A19 2.01120 0.00029 0.00000 -0.03681 -0.04976 1.96143
A20 2.18305 -0.00024 0.00000 0.01601 0.00275 2.18579
A21 2.08892 -0.00006 0.00000 0.01876 0.00403 2.09295
A22 2.12774 -0.00014 0.00000 0.00358 -0.02515 2.10259
A23 2.12752 -0.00020 0.00000 0.03030 0.00167 2.12919
A24 2.02787 0.00035 0.00000 -0.02926 -0.06074 1.96713
D1 0.00704 -0.00013 0.00000 -0.05045 -0.04901 -0.04197
D2 3.14040 -0.00020 0.00000 -0.10918 -0.11061 3.02979
D3 -3.13468 -0.00015 0.00000 -0.00783 -0.00640 -3.14108
D4 -0.00132 -0.00022 0.00000 -0.06656 -0.06800 -0.06932
D5 0.83235 -0.00036 0.00000 -0.15428 -0.15500 0.67735
D6 -1.20958 -0.00069 0.00000 -0.21414 -0.21557 -1.42516
D7 2.94988 -0.00039 0.00000 -0.16772 -0.16882 2.78106
D8 -2.31721 -0.00043 0.00000 -0.21037 -0.20893 -2.52614
D9 1.92404 -0.00076 0.00000 -0.27024 -0.26950 1.65454
D10 -0.19968 -0.00046 0.00000 -0.22382 -0.22275 -0.42242
D11 -3.04250 0.00000 0.00000 -0.00703 -0.00706 -3.04956
D12 -0.99951 -0.00005 0.00000 -0.02760 -0.02703 -1.02654
D13 1.13935 -0.00011 0.00000 -0.00114 -0.00098 1.13837
D14 -0.91948 0.00000 0.00000 -0.00875 -0.00889 -0.92837
D15 1.12351 -0.00005 0.00000 -0.02932 -0.02886 1.09465
D16 -3.02081 -0.00012 0.00000 -0.00286 -0.00282 -3.02363
D17 1.11045 0.00016 0.00000 0.01791 0.01729 1.12774
D18 -3.12975 0.00010 0.00000 -0.00266 -0.00268 -3.13243
D19 -0.99089 0.00004 0.00000 0.02380 0.02337 -0.96752
D20 1.06660 -0.00019 0.00000 -0.31609 -0.31410 0.75250
D21 -2.06729 -0.00022 0.00000 -0.00534 -0.00832 -2.07561
D22 -1.02929 0.00002 0.00000 -0.31728 -0.31443 -1.34372
D23 2.12001 -0.00001 0.00000 -0.00653 -0.00865 2.11136
D24 -3.08253 -0.00030 0.00000 -0.30096 -0.29835 2.90231
D25 0.06677 -0.00033 0.00000 0.00979 0.00743 0.07420
D26 3.13753 -0.00008 0.00000 -0.31480 -0.31096 2.82657
D27 -0.01595 0.00020 0.00000 0.16908 0.16182 0.14587
D28 0.00396 -0.00011 0.00000 0.00899 0.01624 0.02020
D29 3.13366 0.00017 0.00000 0.49287 0.48903 -2.66050
Item Value Threshold Converged?
Maximum Force 0.000931 0.000450 NO
RMS Force 0.000283 0.000300 YES
Maximum Displacement 0.612566 0.001800 NO
RMS Displacement 0.139355 0.001200 NO
Predicted change in Energy=-1.331584D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.123898 -0.177016 0.040117
2 1 0 -0.151221 -0.073528 1.108445
3 1 0 0.827227 -0.512713 -0.351211
4 6 0 -1.145843 0.123893 -0.724887
5 1 0 -2.108528 0.463411 -0.343715
6 6 0 -1.145610 0.137113 -2.231913
7 1 0 -0.558130 -0.694263 -2.624644
8 1 0 -0.718639 1.081505 -2.611456
9 6 0 -2.558904 0.027944 -2.748682
10 1 0 -2.494708 -0.054182 -3.842048
11 1 0 -2.984368 -0.907521 -2.361968
12 6 0 -3.516767 1.187534 -2.445230
13 1 0 -3.050933 2.155417 -2.587290
14 6 0 -4.621381 1.091408 -1.755932
15 1 0 -5.083359 1.967944 -1.343084
16 1 0 -4.887134 0.189812 -1.223410
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073676 0.000000
3 H 1.081882 1.811308 0.000000
4 C 1.311545 2.095078 2.106634 0.000000
5 H 2.120432 2.495621 3.093790 1.089646 0.000000
6 C 2.510914 3.491585 2.802035 1.507083 2.144521
7 H 2.749010 3.806158 2.668460 2.150317 2.991084
8 H 2.994734 3.936207 3.168587 2.158394 2.730656
9 C 3.707919 4.548039 4.184025 2.470161 2.485223
10 H 4.550499 5.477197 4.840604 3.401153 3.557439
11 H 3.806040 4.556976 4.327502 2.669087 2.592276
12 C 4.421596 5.054284 5.113320 3.116439 2.631322
13 H 4.572860 5.199517 5.211439 3.350373 2.963889
14 C 5.006200 5.435444 5.850963 3.752133 2.950112
15 H 5.577665 5.873975 6.486331 4.391665 3.480226
16 H 4.941607 5.285430 5.823074 3.774934 2.927349
6 7 8 9 10
6 C 0.000000
7 H 1.091127 0.000000
8 H 1.103736 1.783056 0.000000
9 C 1.508764 2.130743 2.124946 0.000000
10 H 2.109312 2.375312 2.441017 1.098324 0.000000
11 H 2.118775 2.449716 3.025227 1.098026 1.777243
12 C 2.602168 3.510966 2.805066 1.534351 2.130156
13 H 2.798231 3.786309 2.567774 2.189585 2.601179
14 C 3.635687 4.522531 3.995423 2.523948 3.191707
15 H 4.432587 5.404390 4.630909 3.480255 4.127339
16 H 3.875417 4.635226 4.483095 2.788065 3.555348
11 12 13 14 15
11 H 0.000000
12 C 2.163247 0.000000
13 H 3.071936 1.083504 0.000000
14 C 2.653828 1.305581 2.071130 0.000000
15 H 3.702997 2.068327 2.390387 1.073398 0.000000
16 H 2.474059 2.089545 3.015860 1.080315 1.792925
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.616660 -0.696750 -0.016935
2 1 0 2.990176 -1.703324 -0.025541
3 1 0 3.385377 0.063908 0.013752
4 6 0 1.334938 -0.419264 0.001519
5 1 0 0.551013 -1.175500 -0.028430
6 6 0 0.731961 0.953836 0.150896
7 1 0 1.313075 1.692462 -0.403446
8 1 0 0.703922 1.251672 1.213318
9 6 0 -0.685175 0.953731 -0.366884
10 1 0 -1.041982 1.991591 -0.323855
11 1 0 -0.655341 0.648004 -1.421068
12 6 0 -1.714462 0.098084 0.383229
13 1 0 -1.620153 0.187793 1.458886
14 6 0 -2.384206 -0.897734 -0.130904
15 1 0 -2.859190 -1.620263 0.505119
16 1 0 -2.165188 -1.287764 -1.114259
---------------------------------------------------------------------
Rotational constants (GHZ): 7.3892179 1.8672211 1.5970359
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 217.4290271883 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.673723482 A.U. after 13 cycles
Convg = 0.4754D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.007684151 -0.001037678 0.006085453
2 1 -0.003789864 -0.002859187 0.000478669
3 1 -0.005307911 0.002351148 -0.001791189
4 6 -0.008837448 0.011598159 -0.002751815
5 1 0.013786777 -0.003096149 0.008055867
6 6 0.013943178 0.012941834 0.001869540
7 1 -0.000990207 0.005814069 0.000586925
8 1 0.000684224 -0.009896149 0.006209487
9 6 -0.033579468 -0.016500211 -0.028374088
10 1 -0.003168131 -0.003730805 0.006111082
11 1 -0.000702024 0.007052748 -0.006525842
12 6 0.045535789 -0.001978756 0.013636291
13 1 -0.011289451 -0.000264099 -0.013647478
14 6 0.002307784 0.000997841 0.037117957
15 1 -0.008202577 0.002534216 -0.010232369
16 1 -0.008074822 -0.003926982 -0.016828489
-------------------------------------------------------------------
Cartesian Forces: Max 0.045535789 RMS 0.012943431

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.023650328 RMS 0.007780834
Search for a local minimum.
Step number 6 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 6 5
Trust test=-1.21D+00 RLast= 9.95D-01 DXMaxT set to 5.00D-01
Eigenvalues --- 0.00024 0.00240 0.00561 0.01366 0.01942
Eigenvalues --- 0.02665 0.02691 0.02712 0.03491 0.04269
Eigenvalues --- 0.04816 0.05261 0.05462 0.08864 0.10261
Eigenvalues --- 0.12553 0.13369 0.14283 0.15607 0.15849
Eigenvalues --- 0.16000 0.16009 0.16301 0.20629 0.22008
Eigenvalues --- 0.22885 0.23288 0.27498 0.28604 0.31800
Eigenvalues --- 0.36986 0.37202 0.37216 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37240 0.37401 0.37648
Eigenvalues --- 0.54297 0.599111000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-8.73979354D-04.
Quartic linear search produced a step of -0.96736.
Maximum step size ( 0.500) exceeded in Quadratic search.
-- Step size scaled by 0.624
Iteration 1 RMS(Cart)= 0.07704691 RMS(Int)= 0.05101027
Iteration 2 RMS(Cart)= 0.04051679 RMS(Int)= 0.00490986
Iteration 3 RMS(Cart)= 0.00542948 RMS(Int)= 0.00045787
Iteration 4 RMS(Cart)= 0.00003684 RMS(Int)= 0.00045612
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045612
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02895 0.00030 -0.00031 -0.00006 -0.00037 2.02858
R2 2.04446 -0.00475 -0.01193 0.00041 -0.01152 2.03294
R3 2.47846 0.00204 0.00890 -0.00049 0.00840 2.48686
R4 2.05913 -0.01033 -0.02714 0.00095 -0.02619 2.03294
R5 2.84797 0.01002 0.02019 -0.00437 0.01582 2.86380
R6 2.06193 -0.00517 -0.01073 -0.00020 -0.01093 2.05100
R7 2.08576 -0.01034 -0.03238 0.00262 -0.02976 2.05599
R8 2.85115 0.02365 0.07203 0.00109 0.07312 2.92427
R9 2.07553 -0.00599 -0.02155 0.00049 -0.02106 2.05447
R10 2.07497 -0.00803 -0.02421 0.00045 -0.02376 2.05121
R11 2.89950 -0.01267 -0.04953 0.00388 -0.04565 2.85385
R12 2.04753 -0.00330 -0.01161 0.00032 -0.01129 2.03623
R13 2.46719 0.01716 0.02091 -0.00103 0.01988 2.48707
R14 2.02843 0.00166 0.00004 -0.00007 -0.00004 2.02839
R15 2.04150 -0.00303 -0.01006 0.00046 -0.00961 2.03189
A1 1.99565 0.00432 0.02915 0.00073 0.02987 2.02552
A2 2.13938 -0.00092 -0.01428 -0.00071 -0.01500 2.12437
A3 2.14746 -0.00332 -0.01420 0.00004 -0.01417 2.13329
A4 2.16018 -0.01160 -0.07175 0.00467 -0.06698 2.09320
A5 2.19587 -0.00247 -0.02058 -0.00159 -0.02208 2.17379
A6 1.92538 0.01416 0.09400 -0.00338 0.09071 2.01609
A7 1.93191 -0.00314 -0.02099 0.00128 -0.01974 1.91217
A8 1.92989 -0.00707 -0.01486 -0.00096 -0.01557 1.91432
A9 1.91954 0.01365 0.04587 -0.00084 0.04510 1.96465
A10 1.89641 -0.00009 -0.02958 0.00334 -0.02623 1.87019
A11 1.90280 -0.00492 -0.00218 0.00158 -0.00068 1.90212
A12 1.88230 0.00153 0.02001 -0.00447 0.01563 1.89794
A13 1.86672 0.00766 0.02685 -0.00525 0.02155 1.88827
A14 1.87966 0.01019 0.03360 -0.00331 0.03045 1.91011
A15 2.05144 -0.02279 -0.09605 0.00532 -0.09084 1.96061
A16 1.88551 -0.00552 -0.01084 0.00424 -0.00645 1.87906
A17 1.86490 0.00685 0.03763 -0.00128 0.03611 1.90101
A18 1.90955 0.00425 0.01282 0.00038 0.01312 1.92267
A19 1.96143 0.00588 0.04814 0.00157 0.04902 2.01046
A20 2.18579 -0.00244 -0.00266 0.00032 -0.00302 2.18277
A21 2.09295 -0.00074 -0.00390 0.00159 -0.00300 2.08995
A22 2.10259 0.00417 0.02433 -0.00157 0.02475 2.12734
A23 2.12919 0.00259 -0.00162 -0.00115 -0.00078 2.12842
A24 1.96713 0.00326 0.05875 -0.00051 0.06024 2.02737
D1 -0.04197 0.00221 0.04741 -0.00681 0.04035 -0.00162
D2 3.02979 0.00449 0.10700 -0.01290 0.09436 3.12415
D3 -3.14108 -0.00052 0.00619 -0.00847 -0.00253 3.13958
D4 -0.06932 0.00176 0.06578 -0.01456 0.05147 -0.01784
D5 0.67735 -0.00403 0.14994 -0.18503 -0.03495 0.64240
D6 -1.42516 0.00281 0.20854 -0.18943 0.01932 -1.40584
D7 2.78106 -0.00328 0.16331 -0.18277 -0.01928 2.76178
D8 -2.52614 -0.00282 0.20211 -0.19015 0.01174 -2.51439
D9 1.65454 0.00402 0.26071 -0.19455 0.06601 1.72055
D10 -0.42242 -0.00207 0.21548 -0.18790 0.02741 -0.39501
D11 -3.04956 -0.00113 0.00683 0.01643 0.02329 -3.02627
D12 -1.02654 0.00135 0.02615 0.01707 0.04306 -0.98349
D13 1.13837 -0.00111 0.00095 0.01871 0.01956 1.15793
D14 -0.92837 0.00042 0.00860 0.01849 0.02720 -0.90117
D15 1.09465 0.00290 0.02792 0.01913 0.04696 1.14161
D16 -3.02363 0.00044 0.00273 0.02077 0.02347 -3.00016
D17 1.12774 -0.00152 -0.01673 0.02083 0.00429 1.13203
D18 -3.13243 0.00096 0.00259 0.02147 0.02405 -3.10837
D19 -0.96752 -0.00150 -0.02260 0.02311 0.00056 -0.96696
D20 0.75250 0.00505 0.30385 0.07835 0.38228 1.13478
D21 -2.07561 -0.00456 0.00805 0.06568 0.07378 -2.00183
D22 -1.34372 0.00462 0.30417 0.08272 0.38690 -0.95682
D23 2.11136 -0.00499 0.00837 0.07005 0.07840 2.18976
D24 2.90231 0.00519 0.28861 0.07823 0.36678 -3.01409
D25 0.07420 -0.00442 -0.00719 0.06555 0.05828 0.13249
D26 2.82657 0.01666 0.30081 -0.00233 0.29846 3.12502
D27 0.14587 -0.01007 -0.15654 0.00615 -0.15040 -0.00453
D28 0.02020 0.00534 -0.01571 -0.01586 -0.03157 -0.01137
D29 -2.66050 -0.02139 -0.47307 -0.00738 -0.48042 -3.14092
Item Value Threshold Converged?
Maximum Force 0.023650 0.000450 NO
RMS Force 0.007781 0.000300 NO
Maximum Displacement 0.506913 0.001800 NO
RMS Displacement 0.102586 0.001200 NO
Predicted change in Energy=-5.787402D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.086914 -0.190423 0.046256
2 1 0 -0.119784 -0.193879 1.119227
3 1 0 0.857306 -0.451298 -0.398385
4 6 0 -1.142766 0.115329 -0.677294
5 1 0 -2.069704 0.368936 -0.193779
6 6 0 -1.162644 0.161482 -2.191918
7 1 0 -0.537440 -0.632437 -2.587872
8 1 0 -0.740755 1.103688 -2.535385
9 6 0 -2.589835 0.014947 -2.771809
10 1 0 -2.510536 -0.060981 -3.853429
11 1 0 -3.034510 -0.906269 -2.408715
12 6 0 -3.472929 1.190471 -2.426890
13 1 0 -3.171398 2.131964 -2.855537
14 6 0 -4.541450 1.134246 -1.660586
15 1 0 -5.125013 2.006803 -1.436442
16 1 0 -4.873823 0.214180 -1.214349
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073480 0.000000
3 H 1.075785 1.823216 0.000000
4 C 1.315991 2.090356 2.097415 0.000000
5 H 2.074115 2.417216 3.046644 1.075787 0.000000
6 C 2.508077 3.489630 2.769921 1.515457 2.204168
7 H 2.708686 3.756241 2.602304 2.139131 3.013679
8 H 2.960929 3.927528 3.088455 2.142655 2.790894
9 C 3.774689 4.613558 4.211094 2.547759 2.653693
10 H 4.593282 5.519118 4.840665 3.462617 3.711092
11 H 3.902260 4.631360 4.403937 2.760467 2.731839
12 C 4.414569 5.072963 5.055807 3.105910 2.762381
13 H 4.829899 5.524549 5.379712 3.595401 3.377419
14 C 4.950853 5.389101 5.766600 3.681862 2.974349
15 H 5.692859 6.035459 6.550418 4.473508 3.682626
16 H 4.966621 5.311589 5.827050 3.770807 2.988076
6 7 8 9 10
6 C 0.000000
7 H 1.085341 0.000000
8 H 1.087985 1.748777 0.000000
9 C 1.547456 2.159922 2.158784 0.000000
10 H 2.151028 2.412738 2.495159 1.087178 0.000000
11 H 2.165866 2.518420 3.052422 1.085455 1.753927
12 C 2.539970 3.459191 2.735704 1.510193 2.127757
13 H 2.891070 3.827701 2.658547 2.197040 2.498307
14 C 3.555969 4.473603 3.900191 2.509273 3.218966
15 H 4.435800 5.416383 4.609231 3.489674 4.117408
16 H 3.838134 4.626829 4.429290 2.771638 3.553250
11 12 13 14 15
11 H 0.000000
12 C 2.142163 0.000000
13 H 3.073963 1.077528 0.000000
14 C 2.644669 1.316100 2.073739 0.000000
15 H 3.715039 2.092072 2.417873 1.073379 0.000000
16 H 2.462721 2.094255 3.044609 1.075230 1.823710
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.643927 -0.645113 0.001960
2 1 0 3.053908 -1.631858 -0.101044
3 1 0 3.356439 0.153920 0.107730
4 6 0 1.345388 -0.431544 -0.002069
5 1 0 0.665776 -1.258181 -0.112137
6 6 0 0.697650 0.928882 0.160065
7 1 0 1.297314 1.679364 -0.345055
8 1 0 0.668375 1.197540 1.213952
9 6 0 -0.742598 0.971894 -0.404252
10 1 0 -1.094013 1.999744 -0.359666
11 1 0 -0.730894 0.672811 -1.447624
12 6 0 -1.691811 0.095509 0.377814
13 1 0 -1.860517 0.398360 1.398053
14 6 0 -2.294999 -0.974933 -0.093820
15 1 0 -2.949895 -1.570519 0.513248
16 1 0 -2.151834 -1.309352 -1.105643
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2921859 1.8782483 1.6017220
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 217.0379138648 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.690451733 A.U. after 12 cycles
Convg = 0.4050D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000286569 -0.001183349 0.000369839
2 1 -0.000211815 -0.000060428 0.000010061
3 1 -0.000508827 0.000157695 -0.000146472
4 6 -0.000596186 0.000580985 -0.000275631
5 1 0.001244263 0.001020712 0.000173555
6 6 0.001224086 0.000717256 0.000052363
7 1 0.000318274 0.000732992 0.000072362
8 1 -0.000801131 -0.000220234 0.000617603
9 6 -0.001834602 -0.001671070 -0.001458870
10 1 -0.000506787 -0.000460008 0.000462154
11 1 0.000186749 0.000625355 -0.000125793
12 6 0.001777927 -0.000149043 -0.000862010
13 1 0.000019589 -0.000108707 0.000750939
14 6 -0.000392095 -0.000015564 0.001760896
15 1 -0.000262634 0.000031015 -0.000638600
16 1 0.000056620 0.000002393 -0.000762396
-------------------------------------------------------------------
Cartesian Forces: Max 0.001834602 RMS 0.000754473

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001558958 RMS 0.000505752
Search for a local minimum.
Step number 7 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 7
Trust test= 1.14D+00 RLast= 5.11D-01 DXMaxT set to 7.07D-01
Eigenvalues --- -0.01213 0.00101 0.00240 0.00625 0.01301
Eigenvalues --- 0.02103 0.02681 0.02697 0.02976 0.03929
Eigenvalues --- 0.03989 0.05027 0.05337 0.08636 0.09123
Eigenvalues --- 0.12050 0.12827 0.13805 0.14511 0.15962
Eigenvalues --- 0.15999 0.16005 0.16095 0.17685 0.20998
Eigenvalues --- 0.21950 0.22900 0.27008 0.28206 0.30190
Eigenvalues --- 0.35754 0.37162 0.37215 0.37227 0.37230
Eigenvalues --- 0.37230 0.37230 0.37238 0.37253 0.37428
Eigenvalues --- 0.53959 0.587371000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.28245295D-02.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.707) exceeded in Quadratic search.
-- Step size scaled by 0.165
Iteration 1 RMS(Cart)= 0.10417898 RMS(Int)= 0.01051211
Iteration 2 RMS(Cart)= 0.01163442 RMS(Int)= 0.00378658
Iteration 3 RMS(Cart)= 0.00017028 RMS(Int)= 0.00378464
Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00378464
Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00378464
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02858 0.00002 0.00000 0.00361 0.00361 2.03220
R2 2.03294 -0.00042 0.00000 -0.01423 -0.01423 2.01871
R3 2.48686 0.00003 0.00000 0.01535 0.01535 2.50221
R4 2.03294 -0.00075 0.00000 -0.02422 -0.02422 2.00872
R5 2.86380 0.00012 0.00000 0.00134 0.00134 2.86514
R6 2.05100 -0.00038 0.00000 -0.00921 -0.00921 2.04178
R7 2.05599 -0.00070 0.00000 -0.03256 -0.03256 2.02344
R8 2.92427 0.00137 0.00000 0.04795 0.04795 2.97221
R9 2.05447 -0.00046 0.00000 -0.01816 -0.01816 2.03631
R10 2.05121 -0.00065 0.00000 -0.01878 -0.01878 2.03244
R11 2.85385 -0.00083 0.00000 -0.08881 -0.08881 2.76504
R12 2.03623 -0.00039 0.00000 -0.00874 -0.00874 2.02749
R13 2.48707 0.00069 0.00000 0.02512 0.02512 2.51219
R14 2.02839 0.00003 0.00000 0.00161 0.00161 2.03001
R15 2.03189 -0.00034 0.00000 -0.01117 -0.01117 2.02072
A1 2.02552 0.00037 0.00000 -0.00936 -0.00937 2.01615
A2 2.12437 -0.00001 0.00000 0.01574 0.01574 2.14011
A3 2.13329 -0.00035 0.00000 -0.00638 -0.00639 2.12690
A4 2.09320 -0.00049 0.00000 -0.06038 -0.06069 2.03252
A5 2.17379 -0.00010 0.00000 0.03173 0.03140 2.20519
A6 2.01609 0.00060 0.00000 0.02928 0.02893 2.04502
A7 1.91217 -0.00007 0.00000 -0.00317 -0.00320 1.90898
A8 1.91432 -0.00056 0.00000 -0.02921 -0.03145 1.88287
A9 1.96465 0.00070 0.00000 0.03976 0.03899 2.00364
A10 1.87019 0.00011 0.00000 -0.04932 -0.04927 1.82092
A11 1.90212 -0.00038 0.00000 -0.02243 -0.02191 1.88021
A12 1.89794 0.00018 0.00000 0.06030 0.06020 1.95814
A13 1.88827 0.00050 0.00000 0.06842 0.06737 1.95564
A14 1.91011 0.00069 0.00000 0.06476 0.06386 1.97397
A15 1.96061 -0.00156 0.00000 -0.10031 -0.09877 1.86184
A16 1.87906 -0.00038 0.00000 -0.05241 -0.05467 1.82439
A17 1.90101 0.00051 0.00000 0.00669 0.00864 1.90965
A18 1.92267 0.00028 0.00000 0.01475 0.01648 1.93916
A19 2.01046 0.00042 0.00000 0.00065 -0.00003 2.01043
A20 2.18277 -0.00029 0.00000 0.00625 0.00558 2.18835
A21 2.08995 -0.00013 0.00000 -0.00719 -0.00786 2.08209
A22 2.12734 -0.00003 0.00000 0.01052 -0.00653 2.12081
A23 2.12842 -0.00035 0.00000 -0.01466 -0.03174 2.09668
A24 2.02737 0.00039 0.00000 0.00764 -0.01039 2.01698
D1 -0.00162 0.00008 0.00000 0.06224 0.06295 0.06133
D2 3.12415 0.00012 0.00000 0.11324 0.11253 -3.04651
D3 3.13958 -0.00001 0.00000 0.05526 0.05597 -3.08764
D4 -0.01784 0.00003 0.00000 0.10626 0.10555 0.08771
D5 0.64240 -0.00086 0.00000 -0.23504 -0.23521 0.40719
D6 -1.40584 -0.00063 0.00000 -0.15628 -0.15749 -1.56333
D7 2.76178 -0.00093 0.00000 -0.23918 -0.23919 2.52259
D8 -2.51439 -0.00084 0.00000 -0.18680 -0.18604 -2.70044
D9 1.72055 -0.00061 0.00000 -0.10805 -0.10832 1.61223
D10 -0.39501 -0.00091 0.00000 -0.19095 -0.19003 -0.58504
D11 -3.02627 -0.00015 0.00000 0.00719 0.00667 -3.01960
D12 -0.98349 0.00006 0.00000 0.01875 0.02062 -0.96287
D13 1.15793 -0.00015 0.00000 0.01538 0.01620 1.17413
D14 -0.90117 -0.00004 0.00000 0.01374 0.01263 -0.88854
D15 1.14161 0.00016 0.00000 0.02530 0.02658 1.16820
D16 -3.00016 -0.00004 0.00000 0.02193 0.02216 -2.97799
D17 1.13203 -0.00003 0.00000 -0.02404 -0.02614 1.10588
D18 -3.10837 0.00018 0.00000 -0.01248 -0.01219 -3.12057
D19 -0.96696 -0.00002 0.00000 -0.01585 -0.01661 -0.98357
D20 1.13478 -0.00037 0.00000 -0.12312 -0.12309 1.01169
D21 -2.00183 -0.00039 0.00000 -0.05411 -0.05397 -2.05579
D22 -0.95682 -0.00034 0.00000 -0.14998 -0.15043 -1.10724
D23 2.18976 -0.00037 0.00000 -0.08096 -0.08131 2.10846
D24 -3.01409 -0.00035 0.00000 -0.09894 -0.09869 -3.11278
D25 0.13249 -0.00038 0.00000 -0.02993 -0.02957 0.10292
D26 3.12502 0.00058 0.00000 0.12965 0.12726 -3.03091
D27 -0.00453 -0.00048 0.00000 -0.23226 -0.22967 -0.23420
D28 -0.01137 0.00055 0.00000 0.20155 0.19896 0.18759
D29 -3.14092 -0.00051 0.00000 -0.16036 -0.15797 2.98430
Item Value Threshold Converged?
Maximum Force 0.001559 0.000450 NO
RMS Force 0.000506 0.000300 NO
Maximum Displacement 0.438021 0.001800 NO
RMS Displacement 0.109183 0.001200 NO
Predicted change in Energy=-5.309186D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.084295 -0.220645 0.047083
2 1 0 -0.118906 -0.271528 1.120712
3 1 0 0.821705 -0.566372 -0.401034
4 6 0 -1.095206 0.231110 -0.679036
5 1 0 -1.935368 0.600727 -0.142921
6 6 0 -1.184140 0.233193 -2.192589
7 1 0 -0.528714 -0.527667 -2.591233
8 1 0 -0.766592 1.153984 -2.545179
9 6 0 -2.624452 -0.025326 -2.769182
10 1 0 -2.617455 -0.134542 -3.841177
11 1 0 -3.066218 -0.936972 -2.407954
12 6 0 -3.437491 1.135024 -2.403799
13 1 0 -3.070129 2.079328 -2.756581
14 6 0 -4.514070 1.105944 -1.624426
15 1 0 -5.123985 1.977802 -1.476632
16 1 0 -4.976879 0.172700 -1.382960
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075392 0.000000
3 H 1.068256 1.813117 0.000000
4 C 1.324112 2.108293 2.094710 0.000000
5 H 2.034017 2.378473 3.005027 1.062971 0.000000
6 C 2.536091 3.516736 2.805777 1.516165 2.213722
7 H 2.693043 3.743272 2.573344 2.133812 3.040753
8 H 3.012467 3.986269 3.174850 2.107647 2.728181
9 C 3.797617 4.633535 4.216260 2.602510 2.786400
10 H 4.641431 5.557145 4.883532 3.528467 3.831835
11 H 3.928384 4.645531 4.391016 2.870272 2.962046
12 C 4.369049 5.041188 5.004654 3.046008 2.766481
13 H 4.697405 5.410143 5.262576 3.410634 3.210166
14 C 4.916980 5.361966 5.723969 3.653454 3.016588
15 H 5.705555 6.070955 6.555986 4.462976 3.720538
16 H 5.112448 5.483212 5.927392 3.945416 3.312355
6 7 8 9 10
6 C 0.000000
7 H 1.080466 0.000000
8 H 1.070758 1.699016 0.000000
9 C 1.572828 2.162435 2.211920 0.000000
10 H 2.215280 2.465715 2.601077 1.077568 0.000000
11 H 2.226631 2.576829 3.111142 1.075519 1.702766
12 C 2.436288 3.355690 2.674705 1.463198 2.085740
13 H 2.698751 3.644524 2.491432 2.151361 2.506488
14 C 3.488974 4.414347 3.859233 2.482115 3.170164
15 H 4.367910 5.351282 4.561506 3.454110 4.041752
16 H 3.878663 4.662253 4.476627 2.737652 3.421127
11 12 13 14 15
11 H 0.000000
12 C 2.105000 0.000000
13 H 3.036383 1.072902 0.000000
14 C 2.623680 1.329395 2.077069 0.000000
15 H 3.687502 2.100994 2.422169 1.074232 0.000000
16 H 2.435695 2.082762 3.026179 1.069319 1.813507
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.651309 -0.614035 0.083509
2 1 0 -3.077434 -1.586857 0.252332
3 1 0 -3.346547 0.196915 0.070326
4 6 0 -1.352344 -0.423974 -0.089233
5 1 0 -0.744907 -1.296019 -0.110797
6 6 0 -0.648985 0.913062 -0.217215
7 1 0 -1.251561 1.680900 0.246179
8 1 0 -0.633365 1.178359 -1.254468
9 6 0 0.782321 0.970398 0.432297
10 1 0 1.191047 1.967400 0.423191
11 1 0 0.786641 0.686468 1.469652
12 6 0 1.638398 0.086532 -0.359450
13 1 0 1.703973 0.328575 -1.402635
14 6 0 2.250285 -1.002527 0.095339
15 1 0 2.945005 -1.551584 -0.512835
16 1 0 2.316948 -1.180891 1.147568
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2965474 1.8964036 1.6242181
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 217.7222416857 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.681074512 A.U. after 13 cycles
Convg = 0.7327D-08 -V/T = 2.0014
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004768822 0.002101692 -0.009443674
2 1 -0.000972731 0.005376665 -0.001657872
3 1 0.003626106 -0.005368891 -0.002599793
4 6 0.003144667 -0.012338247 0.009832798
5 1 -0.011338676 0.003782969 -0.000393103
6 6 0.007970027 -0.022360971 -0.003070838
7 1 0.003798377 -0.004746288 0.002024720
8 1 -0.006034244 0.013386626 -0.008564423
9 6 0.016493957 0.000129661 0.005803450
10 1 0.010230064 0.003058567 -0.007206922
11 1 0.003608443 -0.005304268 0.009788800
12 6 -0.030955296 0.019747039 0.021346569
13 1 0.000110350 0.003340433 -0.001168883
14 6 -0.002672222 0.001305985 -0.033421337
15 1 0.005224743 0.001890194 0.007691467
16 1 0.002535259 -0.004001166 0.011039040
-------------------------------------------------------------------
Cartesian Forces: Max 0.033421337 RMS 0.010495750

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.033352878 RMS 0.007768240
Search for a local minimum.
Step number 8 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 8 7
Trust test=-1.77D+00 RLast= 7.05D-01 DXMaxT set to 3.54D-01
Eigenvalues --- 0.00094 0.00240 0.00356 0.01225 0.01911
Eigenvalues --- 0.02683 0.02698 0.02736 0.03593 0.04317
Eigenvalues --- 0.04585 0.05038 0.05264 0.08951 0.09994
Eigenvalues --- 0.12309 0.13497 0.14219 0.15588 0.15978
Eigenvalues --- 0.16003 0.16051 0.16143 0.20650 0.21827
Eigenvalues --- 0.22754 0.23101 0.28023 0.29690 0.31592
Eigenvalues --- 0.36969 0.37165 0.37217 0.37228 0.37230
Eigenvalues --- 0.37230 0.37232 0.37249 0.37417 0.37792
Eigenvalues --- 0.53986 0.595971000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.18448926D-03.
Quartic linear search produced a step of -0.90717.
Maximum step size ( 0.354) exceeded in Quadratic search.
-- Step size scaled by 0.606
Iteration 1 RMS(Cart)= 0.07889020 RMS(Int)= 0.00731292
Iteration 2 RMS(Cart)= 0.00715211 RMS(Int)= 0.00012394
Iteration 3 RMS(Cart)= 0.00008648 RMS(Int)= 0.00009759
Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009759
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03220 -0.00188 -0.00328 0.00005 -0.00323 2.02896
R2 2.01871 0.00590 0.01291 -0.00095 0.01196 2.03067
R3 2.50221 -0.00985 -0.01392 0.00026 -0.01366 2.48855
R4 2.00872 0.01008 0.02197 -0.00115 0.02082 2.02954
R5 2.86514 -0.00485 -0.00121 -0.00296 -0.00417 2.86097
R6 2.04178 0.00490 0.00836 -0.00112 0.00723 2.04902
R7 2.02344 0.01198 0.02953 -0.00025 0.02928 2.05272
R8 2.97221 -0.01259 -0.04350 0.00483 -0.03866 2.93355
R9 2.03631 0.00693 0.01647 -0.00085 0.01562 2.05193
R10 2.03244 0.00630 0.01703 -0.00137 0.01566 2.04810
R11 2.76504 0.03335 0.08056 0.00079 0.08135 2.84640
R12 2.02749 0.00336 0.00793 -0.00079 0.00714 2.03464
R13 2.51219 -0.01272 -0.02279 0.00141 -0.02138 2.49081
R14 2.03001 -0.00037 -0.00146 0.00014 -0.00133 2.02868
R15 2.02072 0.00489 0.01013 -0.00059 0.00954 2.03026
A1 2.01615 0.00194 0.00850 0.00226 0.01076 2.02691
A2 2.14011 -0.00402 -0.01428 -0.00010 -0.01437 2.12574
A3 2.12690 0.00208 0.00580 -0.00217 0.00363 2.13053
A4 2.03252 0.01036 0.05505 0.00115 0.05608 2.08860
A5 2.20519 -0.00810 -0.02848 -0.00032 -0.02892 2.17627
A6 2.04502 -0.00223 -0.02624 -0.00053 -0.02689 2.01813
A7 1.90898 -0.00029 0.00290 0.00092 0.00388 1.91285
A8 1.88287 0.01013 0.02853 -0.00541 0.02316 1.90602
A9 2.00364 -0.01019 -0.03537 0.00087 -0.03455 1.96909
A10 1.82092 0.00172 0.04469 0.00399 0.04876 1.86968
A11 1.88021 0.00691 0.01987 0.00102 0.02091 1.90112
A12 1.95814 -0.00720 -0.05461 -0.00094 -0.05571 1.90243
A13 1.95564 -0.01269 -0.06112 -0.00027 -0.06130 1.89434
A14 1.97397 -0.01229 -0.05793 0.00048 -0.05738 1.91659
A15 1.86184 0.02440 0.08960 -0.00163 0.08783 1.94967
A16 1.82439 0.00916 0.04960 0.00043 0.05024 1.87463
A17 1.90965 -0.00416 -0.00784 0.00069 -0.00733 1.90232
A18 1.93916 -0.00555 -0.01495 0.00041 -0.01472 1.92444
A19 2.01043 0.00035 0.00003 0.00249 0.00234 2.01276
A20 2.18835 0.00133 -0.00506 -0.00160 -0.00684 2.18151
A21 2.08209 -0.00164 0.00713 -0.00013 0.00683 2.08892
A22 2.12081 0.00081 0.00592 0.00116 0.00730 2.12811
A23 2.09668 0.00458 0.02879 -0.00017 0.02884 2.12551
A24 2.01698 -0.00023 0.00942 0.00293 0.01256 2.02955
D1 0.06133 -0.00329 -0.05710 -0.00487 -0.06188 -0.00055
D2 -3.04651 -0.00444 -0.10208 -0.01572 -0.11790 3.11878
D3 -3.08764 -0.00262 -0.05078 -0.00691 -0.05759 3.13796
D4 0.08771 -0.00378 -0.09576 -0.01776 -0.11361 -0.02590
D5 0.40719 0.00188 0.21338 -0.13782 0.07546 0.48264
D6 -1.56333 -0.00524 0.14287 -0.14015 0.00278 -1.56056
D7 2.52259 0.00360 0.21699 -0.13520 0.08164 2.60422
D8 -2.70044 0.00050 0.16877 -0.14877 0.02004 -2.68040
D9 1.61223 -0.00662 0.09827 -0.15110 -0.05265 1.55958
D10 -0.58504 0.00222 0.17238 -0.14615 0.02621 -0.55882
D11 -3.01960 0.00358 -0.00605 0.00213 -0.00383 -3.02343
D12 -0.96287 -0.00189 -0.01871 0.00282 -0.01603 -0.97890
D13 1.17413 0.00044 -0.01470 0.00249 -0.01224 1.16189
D14 -0.88854 0.00156 -0.01146 0.00466 -0.00668 -0.89522
D15 1.16820 -0.00391 -0.02412 0.00535 -0.01889 1.14931
D16 -2.97799 -0.00158 -0.02011 0.00502 -0.01509 -2.99309
D17 1.10588 0.00388 0.02372 0.00956 0.03343 1.13931
D18 -3.12057 -0.00159 0.01106 0.01025 0.02122 -3.09934
D19 -0.98357 0.00073 0.01507 0.00992 0.02502 -0.95855
D20 1.01169 0.00035 0.11166 0.00460 0.11627 1.12796
D21 -2.05579 -0.00019 0.04896 -0.00757 0.04137 -2.01443
D22 -1.10724 0.00342 0.13646 0.00551 0.14203 -0.96521
D23 2.10846 0.00289 0.07376 -0.00666 0.06713 2.17558
D24 -3.11278 -0.00208 0.08953 0.00435 0.09386 -3.01892
D25 0.10292 -0.00262 0.02682 -0.00782 0.01895 0.12187
D26 -3.03091 -0.00790 -0.11544 0.00172 -0.11374 3.13854
D27 -0.23420 0.00971 0.20835 0.01574 0.22407 -0.01013
D28 0.18759 -0.00854 -0.18049 -0.01100 -0.19147 -0.00388
D29 2.98430 0.00907 0.14330 0.00302 0.14634 3.13064
Item Value Threshold Converged?
Maximum Force 0.033353 0.000450 NO
RMS Force 0.007768 0.000300 NO
Maximum Displacement 0.316300 0.001800 NO
RMS Displacement 0.080390 0.001200 NO
Predicted change in Energy=-7.233643D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.103389 -0.244011 0.043203
2 1 0 -0.121223 -0.220202 1.116472
3 1 0 0.789037 -0.638835 -0.406709
4 6 0 -1.119412 0.183501 -0.677289
5 1 0 -1.994343 0.567764 -0.187095
6 6 0 -1.153409 0.206369 -2.190692
7 1 0 -0.508983 -0.573527 -2.580784
8 1 0 -0.757212 1.154537 -2.542755
9 6 0 -2.582931 0.011858 -2.763821
10 1 0 -2.512372 -0.080861 -3.843387
11 1 0 -3.007679 -0.910973 -2.386185
12 6 0 -3.480277 1.174437 -2.429208
13 1 0 -3.196833 2.116062 -2.867668
14 6 0 -4.549953 1.107271 -1.661991
15 1 0 -5.154164 1.969764 -1.453418
16 1 0 -4.869054 0.183605 -1.215581
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073681 0.000000
3 H 1.074585 1.823159 0.000000
4 C 1.316882 2.092113 2.095622 0.000000
5 H 2.070681 2.414282 3.041598 1.073989 0.000000
6 C 2.509118 3.490660 2.769488 1.513958 2.202766
7 H 2.675517 3.734287 2.532927 2.137523 3.039504
8 H 3.011743 3.960345 3.189006 2.134025 2.724689
9 C 3.754062 4.601145 4.165279 2.554401 2.700923
10 H 4.575521 5.507922 4.798061 3.469063 3.749339
11 H 3.844693 4.591013 4.290389 2.771958 2.837166
12 C 4.419070 5.079381 5.060188 3.102395 2.757376
13 H 4.859270 5.548953 5.434421 3.584442 3.320946
14 C 4.950311 5.394042 5.755818 3.686678 2.999588
15 H 5.714105 6.060592 6.574346 4.480215 3.681528
16 H 4.947621 5.305038 5.774485 3.788082 3.077227
6 7 8 9 10
6 C 0.000000
7 H 1.084294 0.000000
8 H 1.086252 1.746215 0.000000
9 C 1.552368 2.162739 2.165141 0.000000
10 H 2.158861 2.418771 2.509669 1.085835 0.000000
11 H 2.173704 2.528877 3.058668 1.083807 1.748672
12 C 2.531474 3.450643 2.725504 1.506249 2.124269
13 H 2.877639 3.813230 2.642319 2.194387 2.499397
14 C 3.553542 4.471990 3.893952 2.506618 3.212769
15 H 4.433867 5.414516 4.602656 3.487375 4.110484
16 H 3.841533 4.631116 4.428469 2.766387 3.539669
11 12 13 14 15
11 H 0.000000
12 C 2.138723 0.000000
13 H 3.070920 1.076683 0.000000
14 C 2.641283 1.318082 2.074187 0.000000
15 H 3.711616 2.094423 2.419226 1.073530 0.000000
16 H 2.456243 2.093642 3.043042 1.074368 1.824340
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.642290 -0.638589 0.046817
2 1 0 -3.057679 -1.626926 0.105423
3 1 0 -3.344321 0.173530 0.095261
4 6 0 -1.346621 -0.436535 -0.073989
5 1 0 -0.679134 -1.276891 -0.115385
6 6 0 -0.693962 0.924545 -0.190456
7 1 0 -1.309117 1.666570 0.306210
8 1 0 -0.637501 1.205307 -1.238276
9 6 0 0.732602 0.962476 0.420544
10 1 0 1.085829 1.989189 0.409176
11 1 0 0.697506 0.643083 1.455626
12 6 0 1.695064 0.104240 -0.357841
13 1 0 1.883229 0.423788 -1.368647
14 6 0 2.296410 -0.971631 0.109303
15 1 0 2.972994 -1.549770 -0.491076
16 1 0 2.140975 -1.314922 1.115413
---------------------------------------------------------------------
Rotational constants (GHZ): 7.3199348 1.8766620 1.6045372
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 217.0752185951 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.691245426 A.U. after 12 cycles
Convg = 0.2149D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000934162 -0.001155741 -0.000745605
2 1 -0.000295667 0.000092519 -0.000205493
3 1 0.000350526 -0.000098728 -0.000224793
4 6 0.000444765 0.000017833 0.000330196
5 1 -0.000325772 0.001281738 0.000112988
6 6 0.000404172 -0.002057885 0.000088801
7 1 0.000963733 0.000221895 0.000065671
8 1 -0.001196732 0.001040536 -0.000666474
9 6 0.000913078 -0.000320310 0.000464966
10 1 0.000597986 -0.000001495 -0.000432131
11 1 0.000516929 -0.000178299 0.001022486
12 6 -0.003128997 0.000574601 0.000728913
13 1 0.000382540 0.000444749 0.000576360
14 6 0.001049919 0.000368366 -0.001074380
15 1 0.000199559 0.000028638 -0.000144037
16 1 0.000058123 -0.000258418 0.000102533
-------------------------------------------------------------------
Cartesian Forces: Max 0.003128997 RMS 0.000795904

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001793007 RMS 0.000587487
Search for a local minimum.
Step number 9 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 8 7 9
Trust test= 1.10D+00 RLast= 3.96D-01 DXMaxT set to 5.00D-01
Maximum step size ( 0.500) exceeded in linear search.
-- Step size scaled by 0.939
Quartic linear search produced a step of 1.26304.
Iteration 1 RMS(Cart)= 0.09461465 RMS(Int)= 0.00596008
Iteration 2 RMS(Cart)= 0.00849451 RMS(Int)= 0.00004742
Iteration 3 RMS(Cart)= 0.00003860 RMS(Int)= 0.00003591
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003591
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02896 -0.00020 0.00048 0.00000 0.00048 2.02944
R2 2.03067 0.00042 -0.00286 0.00000 -0.00286 2.02781
R3 2.48855 -0.00094 0.00213 0.00000 0.00213 2.49067
R4 2.02954 0.00078 -0.00429 0.00000 -0.00429 2.02525
R5 2.86097 -0.00075 -0.00358 0.00000 -0.00358 2.85739
R6 2.04902 0.00039 -0.00250 0.00000 -0.00250 2.04652
R7 2.05272 0.00069 -0.00414 0.00000 -0.00414 2.04858
R8 2.93355 -0.00108 0.01172 0.00000 0.01172 2.94527
R9 2.05193 0.00047 -0.00320 0.00000 -0.00320 2.04873
R10 2.04810 0.00031 -0.00393 0.00000 -0.00393 2.04416
R11 2.84640 0.00179 -0.00941 0.00000 -0.00941 2.83698
R12 2.03464 0.00025 -0.00202 0.00000 -0.00202 2.03262
R13 2.49081 -0.00172 0.00473 0.00000 0.00473 2.49554
R14 2.02868 -0.00012 0.00036 0.00000 0.00036 2.02904
R15 2.03026 0.00025 -0.00206 0.00000 -0.00206 2.02820
A1 2.02691 0.00025 0.00176 0.00000 0.00176 2.02867
A2 2.12574 -0.00039 0.00173 0.00000 0.00172 2.12746
A3 2.13053 0.00014 -0.00349 0.00000 -0.00349 2.12704
A4 2.08860 0.00066 -0.00582 0.00000 -0.00583 2.08276
A5 2.17627 -0.00075 0.00313 0.00000 0.00311 2.17938
A6 2.01813 0.00010 0.00257 0.00000 0.00255 2.02068
A7 1.91285 0.00007 0.00085 0.00000 0.00084 1.91369
A8 1.90602 0.00089 -0.01048 0.00000 -0.01049 1.89553
A9 1.96909 -0.00108 0.00561 0.00000 0.00562 1.97471
A10 1.86968 0.00001 -0.00063 0.00000 -0.00065 1.86903
A11 1.90112 0.00066 -0.00126 0.00000 -0.00127 1.89985
A12 1.90243 -0.00050 0.00567 0.00000 0.00570 1.90813
A13 1.89434 -0.00084 0.00766 0.00000 0.00764 1.90197
A14 1.91659 -0.00084 0.00818 0.00000 0.00816 1.92474
A15 1.94967 0.00123 -0.01381 0.00000 -0.01377 1.93590
A16 1.87463 0.00057 -0.00560 0.00000 -0.00566 1.86897
A17 1.90232 -0.00001 0.00166 0.00000 0.00171 1.90404
A18 1.92444 -0.00015 0.00223 0.00000 0.00228 1.92672
A19 2.01276 0.00007 0.00291 0.00000 0.00290 2.01566
A20 2.18151 0.00016 -0.00159 0.00000 -0.00161 2.17990
A21 2.08892 -0.00023 -0.00131 0.00000 -0.00132 2.08760
A22 2.12811 -0.00021 0.00097 0.00000 0.00083 2.12893
A23 2.12551 -0.00002 -0.00367 0.00000 -0.00381 2.12171
A24 2.02955 0.00023 0.00275 0.00000 0.00261 2.03215
D1 -0.00055 -0.00007 0.00135 0.00000 0.00133 0.00078
D2 3.11878 0.00012 -0.00678 0.00000 -0.00676 3.11202
D3 3.13796 -0.00005 -0.00204 0.00000 -0.00206 3.13590
D4 -0.02590 0.00014 -0.01017 0.00000 -0.01015 -0.03605
D5 0.48264 -0.00075 -0.20177 0.00000 -0.20176 0.28089
D6 -1.56056 -0.00131 -0.19541 0.00000 -0.19543 -1.75598
D7 2.60422 -0.00059 -0.19900 0.00000 -0.19897 2.40526
D8 -2.68040 -0.00055 -0.20967 0.00000 -0.20968 -2.89008
D9 1.55958 -0.00111 -0.20331 0.00000 -0.20335 1.35623
D10 -0.55882 -0.00039 -0.20690 0.00000 -0.20689 -0.76572
D11 -3.02343 0.00027 0.00359 0.00000 0.00356 -3.01987
D12 -0.97890 0.00000 0.00580 0.00000 0.00584 -0.97306
D13 1.16189 0.00006 0.00501 0.00000 0.00501 1.16691
D14 -0.89522 0.00010 0.00751 0.00000 0.00748 -0.88775
D15 1.14931 -0.00017 0.00972 0.00000 0.00975 1.15906
D16 -2.99309 -0.00011 0.00893 0.00000 0.00893 -2.98416
D17 1.13931 0.00020 0.00920 0.00000 0.00916 1.14847
D18 -3.09934 -0.00007 0.01141 0.00000 0.01143 -3.08791
D19 -0.95855 0.00000 0.01062 0.00000 0.01061 -0.94794
D20 1.12796 -0.00036 -0.00861 0.00000 -0.00860 1.11936
D21 -2.01443 -0.00013 -0.01592 0.00000 -0.01592 -2.03035
D22 -0.96521 -0.00008 -0.01060 0.00000 -0.01061 -0.97582
D23 2.17558 0.00015 -0.01791 0.00000 -0.01793 2.15766
D24 -3.01892 -0.00068 -0.00610 0.00000 -0.00608 -3.02501
D25 0.12187 -0.00046 -0.01341 0.00000 -0.01340 0.10847
D26 3.13854 -0.00012 0.01707 0.00000 0.01706 -3.12758
D27 -0.01013 -0.00006 -0.00707 0.00000 -0.00708 -0.01721
D28 -0.00388 0.00011 0.00946 0.00000 0.00947 0.00559
D29 3.13064 0.00017 -0.01468 0.00000 -0.01467 3.11596
Item Value Threshold Converged?
Maximum Force 0.001793 0.000450 NO
RMS Force 0.000587 0.000300 NO
Maximum Displacement 0.448631 0.001800 NO
RMS Displacement 0.096237 0.001200 NO
Predicted change in Energy=-6.733723D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.141429 -0.303905 0.039266
2 1 0 -0.135187 -0.247395 1.111696
3 1 0 0.660469 -0.856571 -0.411287
4 6 0 -1.084692 0.267208 -0.682696
5 1 0 -1.869763 0.805169 -0.189908
6 6 0 -1.139623 0.261281 -2.193750
7 1 0 -0.472823 -0.499975 -2.579355
8 1 0 -0.776793 1.216134 -2.556792
9 6 0 -2.571747 0.006949 -2.753644
10 1 0 -2.514319 -0.106485 -3.830303
11 1 0 -2.970496 -0.917298 -2.357542
12 6 0 -3.485655 1.152784 -2.428628
13 1 0 -3.225917 2.094247 -2.879329
14 6 0 -4.554617 1.071377 -1.657502
15 1 0 -5.183772 1.920170 -1.466216
16 1 0 -4.855832 0.143067 -1.210918
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073936 0.000000
3 H 1.073069 1.823085 0.000000
4 C 1.318008 2.094330 2.093353 0.000000
5 H 2.066326 2.410564 3.035203 1.071717 0.000000
6 C 2.510416 3.491936 2.768952 1.512064 2.200977
7 H 2.646780 3.715058 2.472252 2.135479 3.060114
8 H 3.074691 4.001423 3.311347 2.123087 2.639245
9 C 3.715296 4.576284 4.084057 2.562790 2.775370
10 H 4.543473 5.486664 4.725629 3.477198 3.807760
11 H 3.758266 4.530272 4.120134 2.786472 2.979454
12 C 4.404122 5.071492 5.029663 3.097926 2.782770
13 H 4.876823 5.564547 5.468323 3.570450 3.276257
14 C 4.924089 5.379497 5.697996 3.692874 3.071342
15 H 5.712986 6.068953 6.555785 4.488725 3.722210
16 H 4.897790 5.275556 5.662885 3.809978 3.224508
6 7 8 9 10
6 C 0.000000
7 H 1.082970 0.000000
8 H 1.084062 1.742968 0.000000
9 C 1.558571 2.166294 2.173187 0.000000
10 H 2.168720 2.426398 2.527874 1.084140 0.000000
11 H 2.183569 2.541994 3.066524 1.081725 1.741993
12 C 2.520677 3.439693 2.712632 1.501267 2.119893
13 H 2.860491 3.794668 2.621702 2.191016 2.500789
14 C 3.550493 4.469900 3.886082 2.503260 3.204878
15 H 4.431293 5.411952 4.594180 3.484331 4.101490
16 H 3.845795 4.636474 4.427348 2.759634 3.522235
11 12 13 14 15
11 H 0.000000
12 C 2.134404 0.000000
13 H 3.067068 1.075616 0.000000
14 C 2.637105 1.320584 2.074745 0.000000
15 H 3.707328 2.097312 2.420823 1.073721 0.000000
16 H 2.448186 2.092780 3.040941 1.073278 1.825052
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.622967 -0.639196 0.108668
2 1 0 -3.050043 -1.624557 0.111309
3 1 0 -3.288628 0.166943 0.350562
4 6 0 -1.351281 -0.432135 -0.168973
5 1 0 -0.721493 -1.267927 -0.400051
6 6 0 -0.689296 0.926051 -0.227648
7 1 0 -1.320255 1.659935 0.258284
8 1 0 -0.598501 1.221976 -1.266577
9 6 0 0.718507 0.950697 0.440654
10 1 0 1.076335 1.973625 0.471265
11 1 0 0.653870 0.605884 1.463911
12 6 0 1.694025 0.112155 -0.333306
13 1 0 1.906793 0.452150 -1.331345
14 6 0 2.289783 -0.972647 0.127366
15 1 0 2.990861 -1.530974 -0.463934
16 1 0 2.118430 -1.326601 1.126006
---------------------------------------------------------------------
Rotational constants (GHZ): 7.2608262 1.8853238 1.6174483
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 217.1805948111 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.691788798 A.U. after 13 cycles
Convg = 0.2491D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002485878 -0.000557422 -0.001986857
2 1 -0.000434718 0.000136585 -0.000471954
3 1 0.001395348 -0.000553167 -0.000387526
4 6 0.001927126 -0.001122086 0.001089849
5 1 -0.002244514 0.001852496 0.000219347
6 6 -0.000525585 -0.005493268 0.000100753
7 1 0.001627361 -0.000633601 0.000060216
8 1 -0.001601267 0.002356132 -0.002305696
9 6 0.004297473 0.001721102 0.002600549
10 1 0.001917707 0.000597601 -0.001665106
11 1 0.001020962 -0.001138480 0.002523292
12 6 -0.009464991 0.001326978 0.002911482
13 1 0.000814779 0.001154008 0.000336796
14 6 0.002929844 0.000858752 -0.004751640
15 1 0.000779774 0.000068281 0.000508260
16 1 0.000046580 -0.000573912 0.001218235
-------------------------------------------------------------------
Cartesian Forces: Max 0.009464991 RMS 0.002305438

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005190697 RMS 0.001649480
Search for a local minimum.
Step number 10 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 9 10
Eigenvalues --- 0.00102 0.00225 0.00240 0.01307 0.01851
Eigenvalues --- 0.02681 0.02694 0.02745 0.03872 0.04064
Eigenvalues --- 0.04263 0.05171 0.05346 0.09117 0.09945
Eigenvalues --- 0.12663 0.13364 0.14252 0.15638 0.15998
Eigenvalues --- 0.16010 0.16071 0.16143 0.20677 0.21871
Eigenvalues --- 0.22813 0.24298 0.28017 0.29678 0.33020
Eigenvalues --- 0.37075 0.37166 0.37217 0.37228 0.37230
Eigenvalues --- 0.37231 0.37233 0.37252 0.37417 0.40164
Eigenvalues --- 0.54286 0.608821000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.06690057D-03.
Quartic linear search produced a step of 0.22457.
Iteration 1 RMS(Cart)= 0.09254826 RMS(Int)= 0.00488283
Iteration 2 RMS(Cart)= 0.00830152 RMS(Int)= 0.00005575
Iteration 3 RMS(Cart)= 0.00003320 RMS(Int)= 0.00005011
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005011
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02944 -0.00047 0.00011 -0.00074 -0.00063 2.02882
R2 2.02781 0.00149 -0.00064 0.00232 0.00167 2.02948
R3 2.49067 -0.00223 0.00048 -0.00281 -0.00233 2.48834
R4 2.02525 0.00267 -0.00096 0.00484 0.00388 2.02913
R5 2.85739 -0.00160 -0.00080 -0.00646 -0.00727 2.85012
R6 2.04652 0.00143 -0.00056 0.00184 0.00127 2.04779
R7 2.04858 0.00231 -0.00093 0.00493 0.00400 2.05258
R8 2.94527 -0.00413 0.00263 -0.00844 -0.00581 2.93946
R9 2.04873 0.00169 -0.00072 0.00315 0.00243 2.05116
R10 2.04416 0.00152 -0.00088 0.00253 0.00165 2.04581
R11 2.83698 0.00519 -0.00211 0.01031 0.00820 2.84518
R12 2.03262 0.00107 -0.00045 0.00199 0.00153 2.03415
R13 2.49554 -0.00483 0.00106 -0.00648 -0.00542 2.49012
R14 2.02904 -0.00031 0.00008 -0.00057 -0.00049 2.02854
R15 2.02820 0.00099 -0.00046 0.00147 0.00101 2.02921
A1 2.02867 0.00011 0.00039 0.00097 0.00136 2.03003
A2 2.12746 -0.00080 0.00039 -0.00245 -0.00206 2.12540
A3 2.12704 0.00069 -0.00078 0.00149 0.00070 2.12774
A4 2.08276 0.00193 -0.00131 0.01018 0.00871 2.09147
A5 2.17938 -0.00155 0.00070 -0.00390 -0.00336 2.17601
A6 2.02068 -0.00037 0.00057 -0.00540 -0.00499 2.01569
A7 1.91369 0.00026 0.00019 0.00262 0.00282 1.91651
A8 1.89553 0.00275 -0.00236 0.00699 0.00452 1.90005
A9 1.97471 -0.00335 0.00126 -0.01152 -0.01029 1.96441
A10 1.86903 -0.00011 -0.00015 0.00749 0.00735 1.87638
A11 1.89985 0.00195 -0.00029 0.00744 0.00719 1.90703
A12 1.90813 -0.00135 0.00128 -0.01210 -0.01083 1.89730
A13 1.90197 -0.00244 0.00172 -0.01066 -0.00897 1.89301
A14 1.92474 -0.00276 0.00183 -0.01386 -0.01205 1.91269
A15 1.93590 0.00464 -0.00309 0.01274 0.00968 1.94558
A16 1.86897 0.00179 -0.00127 0.01091 0.00958 1.87855
A17 1.90404 -0.00065 0.00038 0.00047 0.00088 1.90492
A18 1.92672 -0.00071 0.00051 0.00025 0.00080 1.92752
A19 2.01566 -0.00038 0.00065 -0.00127 -0.00066 2.01500
A20 2.17990 0.00076 -0.00036 0.00090 0.00050 2.18040
A21 2.08760 -0.00038 -0.00030 0.00050 0.00016 2.08776
A22 2.12893 -0.00041 0.00019 -0.00232 -0.00217 2.12676
A23 2.12171 0.00045 -0.00086 0.00172 0.00083 2.12253
A24 2.03215 0.00000 0.00059 0.00104 0.00159 2.03374
D1 0.00078 -0.00017 0.00030 -0.01622 -0.01599 -0.01522
D2 3.11202 0.00035 -0.00152 0.02037 0.01893 3.13096
D3 3.13590 0.00002 -0.00046 -0.01454 -0.01508 3.12082
D4 -0.03605 0.00053 -0.00228 0.02205 0.01985 -0.01620
D5 0.28089 -0.00039 -0.04531 -0.15748 -0.20272 0.07817
D6 -1.75598 -0.00197 -0.04389 -0.17189 -0.21575 -1.97173
D7 2.40526 0.00001 -0.04468 -0.15390 -0.19851 2.20674
D8 -2.89008 0.00015 -0.04709 -0.12181 -0.16894 -3.05902
D9 1.35623 -0.00143 -0.04567 -0.13623 -0.18197 1.17426
D10 -0.76572 0.00055 -0.04646 -0.11823 -0.16473 -0.93045
D11 -3.01987 0.00079 0.00080 0.01129 0.01210 -3.00777
D12 -0.97306 -0.00008 0.00131 0.01020 0.01158 -0.96148
D13 1.16691 0.00028 0.00113 0.00966 0.01082 1.17773
D14 -0.88775 0.00026 0.00168 0.01226 0.01391 -0.87384
D15 1.15906 -0.00061 0.00219 0.01117 0.01339 1.17245
D16 -2.98416 -0.00024 0.00201 0.01062 0.01263 -2.97152
D17 1.14847 0.00048 0.00206 0.01868 0.02066 1.16913
D18 -3.08791 -0.00039 0.00257 0.01758 0.02014 -3.06777
D19 -0.94794 -0.00002 0.00238 0.01704 0.01938 -0.92856
D20 1.11936 -0.00031 -0.00193 -0.00795 -0.00987 1.10948
D21 -2.03035 0.00024 -0.00358 0.01076 0.00718 -2.02317
D22 -0.97582 0.00025 -0.00238 -0.00297 -0.00535 -0.98118
D23 2.15766 0.00080 -0.00403 0.01573 0.01170 2.16936
D24 -3.02501 -0.00113 -0.00137 -0.01666 -0.01802 -3.04303
D25 0.10847 -0.00058 -0.00301 0.00204 -0.00097 0.10750
D26 -3.12758 -0.00102 0.00383 -0.01618 -0.01235 -3.13993
D27 -0.01721 0.00048 -0.00159 0.00133 -0.00026 -0.01747
D28 0.00559 -0.00045 0.00213 0.00323 0.00536 0.01095
D29 3.11596 0.00105 -0.00330 0.02074 0.01745 3.13341
Item Value Threshold Converged?
Maximum Force 0.005191 0.000450 NO
RMS Force 0.001649 0.000300 NO
Maximum Displacement 0.361429 0.001800 NO
RMS Displacement 0.094654 0.001200 NO
Predicted change in Energy=-6.594327D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.209334 -0.359284 0.028373
2 1 0 -0.197162 -0.293793 1.099908
3 1 0 0.498145 -1.034529 -0.415356
4 6 0 -1.050071 0.345451 -0.699911
5 1 0 -1.756542 0.996429 -0.220219
6 6 0 -1.115135 0.314305 -2.206404
7 1 0 -0.425038 -0.428711 -2.588477
8 1 0 -0.801458 1.280262 -2.591526
9 6 0 -2.545160 0.006725 -2.735549
10 1 0 -2.490914 -0.134676 -3.810357
11 1 0 -2.901923 -0.918278 -2.300686
12 6 0 -3.498634 1.132003 -2.433086
13 1 0 -3.271304 2.071087 -2.907572
14 6 0 -4.549287 1.038899 -1.643257
15 1 0 -5.198453 1.874628 -1.463102
16 1 0 -4.809927 0.116238 -1.159687
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073604 0.000000
3 H 1.073955 1.824327 0.000000
4 C 1.316772 2.091754 2.093392 0.000000
5 H 2.072103 2.416418 3.040803 1.073768 0.000000
6 C 2.503682 3.484846 2.762223 1.508218 2.195820
7 H 2.626643 3.697880 2.437568 2.134637 3.067992
8 H 3.146838 4.058264 3.432628 2.124590 2.572128
9 C 3.637212 4.507121 3.966007 2.548303 2.815727
10 H 4.471231 5.421929 4.611967 3.461419 3.835074
11 H 3.603751 4.389733 3.889530 2.754786 3.050630
12 C 4.370608 5.041296 4.973866 3.101293 2.819583
13 H 4.888982 5.576998 5.483133 3.575677 3.266690
14 C 4.856383 5.314322 5.593158 3.689890 3.134688
15 H 5.666230 6.023619 6.481682 4.486637 3.763342
16 H 4.775255 5.152814 5.482146 3.794792 3.313683
6 7 8 9 10
6 C 0.000000
7 H 1.083645 0.000000
8 H 1.086179 1.749940 0.000000
9 C 1.555498 2.169366 2.164055 0.000000
10 H 2.160328 2.418117 2.518305 1.085425 0.000000
11 H 2.172731 2.541153 3.054524 1.082596 1.749876
12 C 2.530036 3.450647 2.705890 1.505606 2.125288
13 H 2.868273 3.801584 2.612552 2.195102 2.507871
14 C 3.554655 4.478476 3.873460 2.504998 3.210997
15 H 4.434026 5.418240 4.578228 3.485419 4.108244
16 H 3.845300 4.643884 4.412815 2.761250 3.530839
11 12 13 14 15
11 H 0.000000
12 C 2.139450 0.000000
13 H 3.072631 1.076427 0.000000
14 C 2.641319 1.317714 2.072956 0.000000
15 H 3.711593 2.093262 2.416400 1.073459 0.000000
16 H 2.452057 2.091127 3.040378 1.073814 1.826185
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.572629 -0.660646 0.158576
2 1 0 -2.998459 -1.645373 0.118484
3 1 0 -3.195700 0.111030 0.570494
4 6 0 -1.351414 -0.415347 -0.268450
5 1 0 -0.750413 -1.215974 -0.656744
6 6 0 -0.694188 0.942076 -0.255142
7 1 0 -1.345592 1.660733 0.228069
8 1 0 -0.547447 1.271290 -1.279774
9 6 0 0.683263 0.930926 0.467407
10 1 0 1.031651 1.954832 0.558997
11 1 0 0.565238 0.533970 1.467663
12 6 0 1.701456 0.129668 -0.299481
13 1 0 1.952303 0.511918 -1.273983
14 6 0 2.273466 -0.975600 0.133601
15 1 0 2.996190 -1.507748 -0.455300
16 1 0 2.052515 -1.381137 1.103032
---------------------------------------------------------------------
Rotational constants (GHZ): 7.1070380 1.9145587 1.6445446
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 217.5428163746 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692521151 A.U. after 13 cycles
Convg = 0.2430D-08 -V/T = 2.0017
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001226833 -0.000080529 -0.000403912
2 1 -0.000204677 -0.000194289 -0.000110576
3 1 0.000941744 0.000046217 -0.000157962
4 6 -0.000208448 -0.001601044 0.000567910
5 1 -0.000242562 0.001213205 0.000329045
6 6 -0.000195341 -0.000932296 -0.000196612
7 1 0.000605565 -0.000241747 -0.000042049
8 1 -0.000282069 0.000561098 -0.001491029
9 6 0.002301148 0.000573543 0.000876291
10 1 0.000432587 0.000107143 -0.000826595
11 1 0.000182733 -0.000484196 0.001022899
12 6 -0.003110340 0.000578767 0.001727585
13 1 0.000319135 0.000437622 -0.000204805
14 6 0.000592379 0.000189077 -0.002241721
15 1 0.000240686 0.000007563 0.000434213
16 1 -0.000145708 -0.000180134 0.000717319
-------------------------------------------------------------------
Cartesian Forces: Max 0.003110340 RMS 0.000905806

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002191212 RMS 0.000675554
Search for a local minimum.
Step number 11 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 10 11
Trust test= 1.11D+00 RLast= 4.71D-01 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00124 0.00219 0.00240 0.01336 0.01891
Eigenvalues --- 0.02680 0.02690 0.02729 0.03957 0.04044
Eigenvalues --- 0.04248 0.05207 0.05374 0.09081 0.09745
Eigenvalues --- 0.12683 0.13063 0.14158 0.15573 0.15983
Eigenvalues --- 0.16004 0.16114 0.16144 0.20486 0.21467
Eigenvalues --- 0.22054 0.23007 0.27977 0.29429 0.30662
Eigenvalues --- 0.36356 0.37169 0.37217 0.37228 0.37230
Eigenvalues --- 0.37231 0.37231 0.37252 0.37341 0.37447
Eigenvalues --- 0.54096 0.596841000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.47791172D-04.
Quartic linear search produced a step of 0.41458.
Iteration 1 RMS(Cart)= 0.03892064 RMS(Int)= 0.00077224
Iteration 2 RMS(Cart)= 0.00125764 RMS(Int)= 0.00003003
Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00003003
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02882 -0.00012 -0.00026 -0.00001 -0.00027 2.02855
R2 2.02948 0.00066 0.00069 0.00102 0.00172 2.03120
R3 2.48834 -0.00056 -0.00097 -0.00006 -0.00103 2.48731
R4 2.02913 0.00104 0.00161 0.00147 0.00308 2.03221
R5 2.85012 0.00017 -0.00301 0.00322 0.00021 2.85033
R6 2.04779 0.00057 0.00053 0.00070 0.00123 2.04902
R7 2.05258 0.00095 0.00166 0.00150 0.00316 2.05574
R8 2.93946 -0.00150 -0.00241 -0.00257 -0.00498 2.93449
R9 2.05116 0.00083 0.00101 0.00166 0.00267 2.05382
R10 2.04581 0.00076 0.00068 0.00157 0.00225 2.04806
R11 2.84518 0.00219 0.00340 0.00442 0.00782 2.85300
R12 2.03415 0.00054 0.00064 0.00105 0.00168 2.03583
R13 2.49012 -0.00120 -0.00225 -0.00006 -0.00230 2.48781
R14 2.02854 -0.00007 -0.00020 0.00006 -0.00015 2.02840
R15 2.02921 0.00051 0.00042 0.00095 0.00137 2.03059
A1 2.03003 -0.00010 0.00056 -0.00093 -0.00040 2.02964
A2 2.12540 -0.00015 -0.00085 0.00079 -0.00009 2.12531
A3 2.12774 0.00024 0.00029 0.00020 0.00046 2.12820
A4 2.09147 0.00033 0.00361 -0.00075 0.00279 2.09426
A5 2.17601 -0.00043 -0.00139 -0.00001 -0.00147 2.17454
A6 2.01569 0.00009 -0.00207 0.00081 -0.00132 2.01437
A7 1.91651 0.00028 0.00117 -0.00264 -0.00152 1.91499
A8 1.90005 0.00170 0.00187 0.01348 0.01531 1.91536
A9 1.96441 -0.00216 -0.00427 -0.00819 -0.01248 1.95193
A10 1.87638 -0.00035 0.00305 -0.00257 0.00046 1.87684
A11 1.90703 0.00088 0.00298 -0.00203 0.00093 1.90796
A12 1.89730 -0.00027 -0.00449 0.00228 -0.00217 1.89513
A13 1.89301 -0.00070 -0.00372 0.00228 -0.00145 1.89155
A14 1.91269 -0.00094 -0.00500 -0.00253 -0.00753 1.90516
A15 1.94558 0.00173 0.00401 0.00415 0.00817 1.95376
A16 1.87855 0.00059 0.00397 0.00102 0.00496 1.88351
A17 1.90492 -0.00031 0.00037 -0.00092 -0.00055 1.90437
A18 1.92752 -0.00040 0.00033 -0.00397 -0.00361 1.92391
A19 2.01500 -0.00042 -0.00027 -0.00245 -0.00275 2.01225
A20 2.18040 0.00050 0.00021 0.00142 0.00161 2.18201
A21 2.08776 -0.00008 0.00007 0.00111 0.00115 2.08891
A22 2.12676 -0.00006 -0.00090 0.00028 -0.00069 2.12607
A23 2.12253 0.00038 0.00034 0.00255 0.00282 2.12535
A24 2.03374 -0.00031 0.00066 -0.00257 -0.00198 2.03176
D1 -0.01522 0.00023 -0.00663 0.01889 0.01222 -0.00299
D2 3.13096 0.00024 0.00785 0.00589 0.01377 -3.13846
D3 3.12082 0.00058 -0.00625 0.03416 0.02788 -3.13449
D4 -0.01620 0.00058 0.00823 0.02117 0.02943 0.01323
D5 0.07817 0.00012 -0.08404 0.01472 -0.06929 0.00888
D6 -1.97173 -0.00060 -0.08945 0.01148 -0.07799 -2.04973
D7 2.20674 -0.00004 -0.08230 0.00464 -0.07760 2.12915
D8 -3.05902 0.00013 -0.07004 0.00224 -0.06782 -3.12684
D9 1.17426 -0.00059 -0.07544 -0.00101 -0.07652 1.09774
D10 -0.93045 -0.00003 -0.06829 -0.00785 -0.07612 -1.00657
D11 -3.00777 0.00051 0.00502 0.00294 0.00796 -2.99980
D12 -0.96148 0.00028 0.00480 0.00405 0.00888 -0.95260
D13 1.17773 0.00028 0.00449 0.00005 0.00455 1.18228
D14 -0.87384 0.00003 0.00577 -0.00741 -0.00164 -0.87548
D15 1.17245 -0.00020 0.00555 -0.00630 -0.00072 1.17173
D16 -2.97152 -0.00020 0.00524 -0.01030 -0.00506 -2.97658
D17 1.16913 -0.00006 0.00857 -0.01033 -0.00180 1.16733
D18 -3.06777 -0.00028 0.00835 -0.00922 -0.00088 -3.06865
D19 -0.92856 -0.00028 0.00804 -0.01323 -0.00522 -0.93377
D20 1.10948 0.00002 -0.00409 -0.02608 -0.03017 1.07931
D21 -2.02317 0.00005 0.00298 -0.03613 -0.03315 -2.05632
D22 -0.98118 0.00001 -0.00222 -0.03091 -0.03313 -1.01431
D23 2.16936 0.00004 0.00485 -0.04096 -0.03611 2.13324
D24 -3.04303 -0.00028 -0.00747 -0.02924 -0.03671 -3.07974
D25 0.10750 -0.00025 -0.00040 -0.03929 -0.03969 0.06782
D26 -3.13993 -0.00043 -0.00512 -0.00254 -0.00766 3.13559
D27 -0.01747 0.00036 -0.00011 0.01426 0.01415 -0.00332
D28 0.01095 -0.00040 0.00222 -0.01297 -0.01074 0.00020
D29 3.13341 0.00039 0.00723 0.00383 0.01107 -3.13871
Item Value Threshold Converged?
Maximum Force 0.002191 0.000450 NO
RMS Force 0.000676 0.000300 NO
Maximum Displacement 0.149942 0.001800 NO
RMS Displacement 0.039000 0.001200 NO
Predicted change in Energy=-1.529578D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.238116 -0.380634 0.022146
2 1 0 -0.227892 -0.316679 1.093650
3 1 0 0.440602 -1.087748 -0.419059
4 6 0 -1.030512 0.373745 -0.709615
5 1 0 -1.692959 1.075775 -0.235486
6 6 0 -1.099765 0.334050 -2.215830
7 1 0 -0.408932 -0.411043 -2.594354
8 1 0 -0.798834 1.296889 -2.623014
9 6 0 -2.532251 0.009506 -2.719853
10 1 0 -2.489977 -0.147847 -3.794407
11 1 0 -2.870431 -0.912255 -2.260954
12 6 0 -3.501991 1.127571 -2.421763
13 1 0 -3.275097 2.070799 -2.890218
14 6 0 -4.562129 1.022020 -1.648378
15 1 0 -5.215495 1.854146 -1.467186
16 1 0 -4.818417 0.098462 -1.162587
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073461 0.000000
3 H 1.074863 1.824752 0.000000
4 C 1.316227 2.091088 2.093935 0.000000
5 H 2.074625 2.419081 3.044111 1.075398 0.000000
6 C 2.502348 3.483715 2.760910 1.508329 2.196315
7 H 2.622246 3.693651 2.431367 2.134127 3.069790
8 H 3.182037 4.091842 3.475646 2.137046 2.559032
9 C 3.596362 4.467581 3.916054 2.535537 2.830799
10 H 4.437470 5.388751 4.567787 3.452251 3.846870
11 H 3.524805 4.311740 3.792930 2.728691 3.072658
12 C 4.347441 5.016344 4.945958 3.099663 2.838149
13 H 4.869768 5.554882 5.467126 3.559942 3.246666
14 C 4.843054 5.300608 5.566836 3.711315 3.198639
15 H 5.655674 6.012200 6.461017 4.503286 3.811983
16 H 4.755237 5.131849 5.442169 3.824813 3.403402
6 7 8 9 10
6 C 0.000000
7 H 1.084294 0.000000
8 H 1.087850 1.752107 0.000000
9 C 1.552864 2.168201 2.161357 0.000000
10 H 2.157967 2.416640 2.513839 1.086836 0.000000
11 H 2.165773 2.534038 3.050069 1.083789 1.755148
12 C 2.538262 3.458921 2.715921 1.509742 2.129557
13 H 2.864117 3.802891 2.608105 2.197674 2.521182
14 C 3.575371 4.494173 3.897160 2.508715 3.204348
15 H 4.450887 5.431818 4.599279 3.488792 4.105165
16 H 3.872105 4.664023 4.441410 2.767589 3.522610
11 12 13 14 15
11 H 0.000000
12 C 2.141405 0.000000
13 H 3.075441 1.077317 0.000000
14 C 2.641687 1.316495 2.073296 0.000000
15 H 3.712461 2.091704 2.416010 1.073383 0.000000
16 H 2.454100 2.092263 3.042476 1.074540 1.825617
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.547055 -0.680712 0.178242
2 1 0 -2.966109 -1.667413 0.122273
3 1 0 -3.158646 0.070538 0.643978
4 6 0 -1.354914 -0.405521 -0.307065
5 1 0 -0.772095 -1.180156 -0.772620
6 6 0 -0.704070 0.954336 -0.259672
7 1 0 -1.361686 1.657529 0.239082
8 1 0 -0.540977 1.319117 -1.271478
9 6 0 0.661539 0.915705 0.478573
10 1 0 1.010275 1.936941 0.607696
11 1 0 0.521658 0.484190 1.462863
12 6 0 1.697520 0.133305 -0.292085
13 1 0 1.944472 0.528744 -1.263298
14 6 0 2.287538 -0.963508 0.134574
15 1 0 3.014981 -1.482660 -0.459949
16 1 0 2.064778 -1.388464 1.096045
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0545646 1.9193191 1.6527026
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 217.5588739315 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692649182 A.U. after 11 cycles
Convg = 0.4359D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000348010 0.000335467 -0.000075269
2 1 -0.000075429 -0.000119054 0.000008962
3 1 -0.000335586 -0.000309208 0.000085950
4 6 0.000145824 0.000997111 -0.000120177
5 1 -0.000152040 -0.000544117 0.000176988
6 6 0.000117449 0.000273752 -0.000170780
7 1 0.000034222 0.000000002 -0.000099732
8 1 -0.000025049 -0.000353747 0.000284548
9 6 -0.000192177 -0.000174472 0.000038111
10 1 -0.000195291 0.000008044 0.000084260
11 1 -0.000028441 0.000013525 -0.000194525
12 6 0.000313326 -0.000152712 -0.000094802
13 1 -0.000056077 -0.000042415 -0.000023875
14 6 0.000393311 0.000092863 0.000345478
15 1 -0.000191980 -0.000066920 -0.000124062
16 1 -0.000100071 0.000041880 -0.000121072
-------------------------------------------------------------------
Cartesian Forces: Max 0.000997111 RMS 0.000243492

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000537147 RMS 0.000154483
Search for a local minimum.
Step number 12 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12
Trust test= 8.37D-01 RLast= 2.10D-01 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00121 0.00221 0.00241 0.01348 0.01902
Eigenvalues --- 0.02635 0.02697 0.03041 0.04022 0.04141
Eigenvalues --- 0.04321 0.05218 0.05384 0.08986 0.09812
Eigenvalues --- 0.12737 0.13027 0.14202 0.15711 0.15971
Eigenvalues --- 0.16003 0.16103 0.16153 0.20368 0.21414
Eigenvalues --- 0.21930 0.23115 0.27960 0.29585 0.30686
Eigenvalues --- 0.36631 0.37182 0.37215 0.37223 0.37230
Eigenvalues --- 0.37231 0.37233 0.37257 0.37371 0.37453
Eigenvalues --- 0.54074 0.596411000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.03107214D-05.
Quartic linear search produced a step of -0.10639.
Iteration 1 RMS(Cart)= 0.01978637 RMS(Int)= 0.00016143
Iteration 2 RMS(Cart)= 0.00024276 RMS(Int)= 0.00001127
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001127
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02855
R2 2.03120 -0.00004 -0.00018 0.00011 -0.00007 2.03112
R3 2.48731 0.00003 0.00011 -0.00016 -0.00005 2.48726
R4 2.03221 -0.00018 -0.00033 -0.00011 -0.00044 2.03176
R5 2.85033 0.00008 -0.00002 -0.00005 -0.00007 2.85026
R6 2.04902 0.00006 -0.00013 0.00035 0.00021 2.04923
R7 2.05574 -0.00043 -0.00034 -0.00067 -0.00101 2.05473
R8 2.93449 0.00014 0.00053 0.00053 0.00106 2.93554
R9 2.05382 -0.00009 -0.00028 0.00010 -0.00018 2.05364
R10 2.04806 -0.00008 -0.00024 0.00001 -0.00023 2.04783
R11 2.85300 -0.00033 -0.00083 -0.00012 -0.00095 2.85205
R12 2.03583 -0.00004 -0.00018 0.00013 -0.00005 2.03578
R13 2.48781 -0.00003 0.00025 -0.00039 -0.00015 2.48767
R14 2.02840 0.00004 0.00002 0.00009 0.00010 2.02850
R15 2.03059 -0.00007 -0.00015 0.00002 -0.00013 2.03046
A1 2.02964 -0.00006 0.00004 -0.00034 -0.00032 2.02931
A2 2.12531 0.00001 0.00001 0.00001 -0.00001 2.12530
A3 2.12820 0.00005 -0.00005 0.00044 0.00036 2.12856
A4 2.09426 -0.00019 -0.00030 -0.00141 -0.00175 2.09251
A5 2.17454 -0.00015 0.00016 -0.00080 -0.00068 2.17386
A6 2.01437 0.00034 0.00014 0.00212 0.00221 2.01658
A7 1.91499 0.00014 0.00016 0.00041 0.00058 1.91557
A8 1.91536 -0.00011 -0.00163 0.00185 0.00023 1.91558
A9 1.95193 -0.00015 0.00133 -0.00281 -0.00148 1.95045
A10 1.87684 -0.00004 -0.00005 -0.00036 -0.00041 1.87643
A11 1.90796 -0.00003 -0.00010 0.00039 0.00030 1.90826
A12 1.89513 0.00019 0.00023 0.00060 0.00083 1.89596
A13 1.89155 0.00027 0.00015 0.00146 0.00161 1.89317
A14 1.90516 0.00014 0.00080 -0.00037 0.00043 1.90558
A15 1.95376 -0.00038 -0.00087 -0.00051 -0.00138 1.95238
A16 1.88351 -0.00013 -0.00053 -0.00012 -0.00064 1.88286
A17 1.90437 -0.00002 0.00006 -0.00062 -0.00056 1.90380
A18 1.92391 0.00013 0.00038 0.00020 0.00058 1.92449
A19 2.01225 0.00002 0.00029 -0.00033 -0.00004 2.01222
A20 2.18201 0.00000 -0.00017 0.00059 0.00042 2.18243
A21 2.08891 -0.00002 -0.00012 -0.00026 -0.00038 2.08853
A22 2.12607 0.00007 0.00007 0.00037 0.00044 2.12652
A23 2.12535 0.00002 -0.00030 0.00033 0.00004 2.12538
A24 2.03176 -0.00008 0.00021 -0.00070 -0.00048 2.03128
D1 -0.00299 -0.00002 -0.00130 -0.00325 -0.00454 -0.00753
D2 -3.13846 0.00026 -0.00147 0.01493 0.01345 -3.12500
D3 -3.13449 -0.00054 -0.00297 -0.01659 -0.01954 3.12915
D4 0.01323 -0.00025 -0.00313 0.00159 -0.00155 0.01168
D5 0.00888 -0.00016 0.00737 -0.04062 -0.03325 -0.02438
D6 -2.04973 -0.00013 0.00830 -0.04153 -0.03323 -2.08296
D7 2.12915 -0.00020 0.00825 -0.04171 -0.03346 2.09569
D8 -3.12684 0.00011 0.00721 -0.02318 -0.01595 3.14039
D9 1.09774 0.00015 0.00814 -0.02408 -0.01593 1.08181
D10 -1.00657 0.00007 0.00810 -0.02426 -0.01616 -1.02273
D11 -2.99980 -0.00011 -0.00085 -0.00074 -0.00159 -3.00139
D12 -0.95260 -0.00004 -0.00095 -0.00026 -0.00121 -0.95380
D13 1.18228 -0.00003 -0.00048 -0.00061 -0.00109 1.18119
D14 -0.87548 -0.00005 0.00017 -0.00180 -0.00163 -0.87711
D15 1.17173 0.00002 0.00008 -0.00133 -0.00125 1.17048
D16 -2.97658 0.00003 0.00054 -0.00167 -0.00114 -2.97772
D17 1.16733 -0.00001 0.00019 -0.00167 -0.00148 1.16585
D18 -3.06865 0.00006 0.00009 -0.00120 -0.00110 -3.06975
D19 -0.93377 0.00007 0.00056 -0.00155 -0.00099 -0.93476
D20 1.07931 0.00007 0.00321 0.01434 0.01755 1.09686
D21 -2.05632 0.00004 0.00353 0.01304 0.01657 -2.03975
D22 -1.01431 -0.00001 0.00352 0.01325 0.01678 -0.99753
D23 2.13324 -0.00005 0.00384 0.01196 0.01580 2.14904
D24 -3.07974 0.00008 0.00391 0.01366 0.01756 -3.06218
D25 0.06782 0.00005 0.00422 0.01236 0.01658 0.08440
D26 3.13559 0.00021 0.00082 0.00191 0.00273 3.13832
D27 -0.00332 -0.00010 -0.00151 0.00036 -0.00114 -0.00446
D28 0.00020 0.00017 0.00114 0.00057 0.00171 0.00191
D29 -3.13871 -0.00014 -0.00118 -0.00099 -0.00216 -3.14087
Item Value Threshold Converged?
Maximum Force 0.000537 0.000450 NO
RMS Force 0.000154 0.000300 YES
Maximum Displacement 0.071110 0.001800 NO
RMS Displacement 0.019841 0.001200 NO
Predicted change in Energy=-1.715594D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.255898 -0.384437 0.021103
2 1 0 -0.253987 -0.325293 1.092936
3 1 0 0.402972 -1.112278 -0.416371
4 6 0 -1.026847 0.388418 -0.714228
5 1 0 -1.681974 1.097598 -0.241102
6 6 0 -1.094911 0.344405 -2.220341
7 1 0 -0.399334 -0.397305 -2.597142
8 1 0 -0.799867 1.307475 -2.629858
9 6 0 -2.526226 0.009137 -2.722391
10 1 0 -2.485851 -0.149769 -3.796691
11 1 0 -2.858013 -0.913937 -2.261758
12 6 0 -3.501319 1.121927 -2.424580
13 1 0 -3.289822 2.060945 -2.908388
14 6 0 -4.549741 1.017225 -1.635401
15 1 0 -5.209347 1.845136 -1.457211
16 1 0 -4.792032 0.097513 -1.135485
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073465 0.000000
3 H 1.074823 1.824540 0.000000
4 C 1.316199 2.091061 2.094084 0.000000
5 H 2.073372 2.417316 3.043234 1.075163 0.000000
6 C 2.501845 3.483310 2.760414 1.508292 2.197574
7 H 2.622203 3.693642 2.431182 2.134596 3.070965
8 H 3.191562 4.101598 3.493072 2.136779 2.555058
9 C 3.582744 4.453272 3.893007 2.534702 2.838011
10 H 4.427563 5.377776 4.549537 3.452523 3.852837
11 H 3.501833 4.287356 3.752175 2.728397 3.084217
12 C 4.333965 5.001252 4.926262 3.096183 2.842214
13 H 4.875091 5.560667 5.469573 3.568297 3.260005
14 C 4.811003 5.263048 5.527222 3.695232 3.189767
15 H 5.629659 5.980769 6.428667 4.490808 3.805272
16 H 4.706005 5.073310 5.382266 3.799829 3.387115
6 7 8 9 10
6 C 0.000000
7 H 1.084408 0.000000
8 H 1.087318 1.751506 0.000000
9 C 1.553423 2.168998 2.162074 0.000000
10 H 2.159584 2.419451 2.515473 1.086739 0.000000
11 H 2.166488 2.534659 3.050596 1.083665 1.754559
12 C 2.537135 3.458345 2.715587 1.509238 2.128632
13 H 2.870114 3.807202 2.616329 2.197178 2.514500
14 C 3.568009 4.489066 3.890340 2.508466 3.208222
15 H 4.445575 5.428094 4.594311 3.488654 4.107340
16 H 3.860903 4.655865 4.431088 2.767663 3.530105
11 12 13 14 15
11 H 0.000000
12 C 2.141284 0.000000
13 H 3.074819 1.077291 0.000000
14 C 2.642660 1.316417 2.072978 0.000000
15 H 3.713293 2.091935 2.416001 1.073437 0.000000
16 H 2.456003 2.092160 3.042184 1.074473 1.825334
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.532193 -0.685831 0.183216
2 1 0 -2.946117 -1.674742 0.128008
3 1 0 -3.133272 0.054493 0.679069
4 6 0 -1.351889 -0.399298 -0.323897
5 1 0 -0.773457 -1.168610 -0.803012
6 6 0 -0.702346 0.960647 -0.263995
7 1 0 -1.363589 1.661022 0.234174
8 1 0 -0.532381 1.331460 -1.271899
9 6 0 0.658140 0.916374 0.484497
10 1 0 1.008691 1.935766 0.622175
11 1 0 0.510851 0.479857 1.465359
12 6 0 1.697251 0.136883 -0.283904
13 1 0 1.963384 0.546890 -1.243915
14 6 0 2.269952 -0.973107 0.131899
15 1 0 3.002790 -1.488198 -0.459622
16 1 0 2.029610 -1.411953 1.082763
---------------------------------------------------------------------
Rotational constants (GHZ): 6.9793405 1.9360855 1.6632905
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 217.7130944728 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692657329 A.U. after 10 cycles
Convg = 0.5006D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000179970 -0.000368939 0.000021816
2 1 0.000156993 0.000121149 0.000003797
3 1 0.000177369 0.000165934 0.000009069
4 6 -0.000525873 -0.000139690 0.000065303
5 1 0.000207714 0.000127882 -0.000049371
6 6 0.000213812 0.000222963 -0.000187426
7 1 -0.000065682 -0.000029510 0.000015571
8 1 -0.000023193 -0.000093193 0.000057837
9 6 -0.000024733 -0.000073522 0.000112229
10 1 0.000005496 0.000019916 0.000043754
11 1 0.000048215 0.000007355 -0.000013033
12 6 0.000006040 0.000075317 -0.000219438
13 1 0.000021590 -0.000004653 0.000046842
14 6 0.000072275 -0.000006161 0.000171942
15 1 -0.000036675 -0.000013961 -0.000027206
16 1 -0.000053380 -0.000010886 -0.000051685
-------------------------------------------------------------------
Cartesian Forces: Max 0.000525873 RMS 0.000137006

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000299641 RMS 0.000069237
Search for a local minimum.
Step number 13 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13
Trust test= 4.75D-01 RLast= 8.02D-02 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00133 0.00220 0.00241 0.01569 0.01894
Eigenvalues --- 0.02690 0.02770 0.03737 0.04023 0.04191
Eigenvalues --- 0.04353 0.05220 0.05385 0.08959 0.09813
Eigenvalues --- 0.12682 0.13017 0.14201 0.15577 0.15968
Eigenvalues --- 0.16002 0.16080 0.16143 0.20096 0.21349
Eigenvalues --- 0.21866 0.23045 0.27934 0.29563 0.30654
Eigenvalues --- 0.36653 0.37041 0.37213 0.37223 0.37230
Eigenvalues --- 0.37231 0.37233 0.37255 0.37371 0.37454
Eigenvalues --- 0.54044 0.597791000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-2.02935525D-06.
Quartic linear search produced a step of -0.34280.
Iteration 1 RMS(Cart)= 0.00725028 RMS(Int)= 0.00002285
Iteration 2 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000209
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02855 0.00001 0.00000 0.00001 0.00001 2.02856
R2 2.03112 -0.00001 0.00003 -0.00004 -0.00002 2.03110
R3 2.48726 0.00016 0.00002 0.00015 0.00017 2.48743
R4 2.03176 -0.00006 0.00015 -0.00027 -0.00012 2.03165
R5 2.85026 0.00004 0.00002 0.00014 0.00016 2.85042
R6 2.04923 -0.00003 -0.00007 0.00004 -0.00003 2.04920
R7 2.05473 -0.00011 0.00034 -0.00059 -0.00025 2.05448
R8 2.93554 -0.00005 -0.00036 0.00008 -0.00028 2.93526
R9 2.05364 -0.00005 0.00006 -0.00016 -0.00010 2.05354
R10 2.04783 -0.00003 0.00008 -0.00013 -0.00005 2.04778
R11 2.85205 0.00001 0.00033 -0.00025 0.00008 2.85213
R12 2.03578 -0.00002 0.00002 -0.00008 -0.00006 2.03572
R13 2.48767 0.00007 0.00005 0.00001 0.00006 2.48773
R14 2.02850 0.00001 -0.00004 0.00005 0.00001 2.02852
R15 2.03046 0.00000 0.00004 -0.00006 -0.00002 2.03044
A1 2.02931 -0.00003 0.00011 -0.00018 -0.00007 2.02925
A2 2.12530 0.00002 0.00000 0.00002 0.00002 2.12532
A3 2.12856 0.00001 -0.00012 0.00017 0.00005 2.12862
A4 2.09251 0.00006 0.00060 -0.00030 0.00031 2.09282
A5 2.17386 -0.00009 0.00023 -0.00055 -0.00031 2.17356
A6 2.01658 0.00004 -0.00076 0.00086 0.00011 2.01669
A7 1.91557 0.00001 -0.00020 0.00026 0.00007 1.91564
A8 1.91558 0.00000 -0.00008 -0.00034 -0.00041 1.91517
A9 1.95045 -0.00001 0.00051 -0.00040 0.00011 1.95056
A10 1.87643 0.00002 0.00014 0.00019 0.00033 1.87676
A11 1.90826 -0.00003 -0.00010 -0.00008 -0.00019 1.90807
A12 1.89596 0.00001 -0.00028 0.00038 0.00010 1.89606
A13 1.89317 -0.00002 -0.00055 0.00027 -0.00028 1.89288
A14 1.90558 -0.00001 -0.00015 0.00028 0.00013 1.90572
A15 1.95238 0.00001 0.00047 -0.00043 0.00004 1.95242
A16 1.88286 0.00001 0.00022 -0.00027 -0.00005 1.88281
A17 1.90380 -0.00001 0.00019 -0.00044 -0.00025 1.90355
A18 1.92449 0.00003 -0.00020 0.00059 0.00039 1.92488
A19 2.01222 0.00003 0.00001 0.00018 0.00019 2.01241
A20 2.18243 -0.00006 -0.00014 -0.00014 -0.00029 2.18214
A21 2.08853 0.00003 0.00013 -0.00004 0.00009 2.08862
A22 2.12652 0.00001 -0.00015 0.00017 0.00001 2.12653
A23 2.12538 0.00001 -0.00001 0.00005 0.00004 2.12542
A24 2.03128 -0.00002 0.00017 -0.00022 -0.00006 2.03123
D1 -0.00753 -0.00008 0.00156 -0.00199 -0.00044 -0.00797
D2 -3.12500 -0.00026 -0.00461 -0.00304 -0.00765 -3.13265
D3 3.12915 0.00030 0.00670 0.00019 0.00689 3.13604
D4 0.01168 0.00012 0.00053 -0.00085 -0.00032 0.01136
D5 -0.02438 0.00013 0.01140 0.00088 0.01228 -0.01210
D6 -2.08296 0.00010 0.01139 0.00069 0.01208 -2.07088
D7 2.09569 0.00009 0.01147 0.00069 0.01216 2.10785
D8 3.14039 -0.00005 0.00547 -0.00012 0.00535 -3.13744
D9 1.08181 -0.00008 0.00546 -0.00031 0.00515 1.08696
D10 -1.02273 -0.00009 0.00554 -0.00030 0.00523 -1.01750
D11 -3.00139 0.00000 0.00054 -0.00093 -0.00038 -3.00177
D12 -0.95380 -0.00001 0.00041 -0.00095 -0.00053 -0.95434
D13 1.18119 0.00003 0.00038 -0.00029 0.00009 1.18127
D14 -0.87711 -0.00001 0.00056 -0.00091 -0.00035 -0.87746
D15 1.17048 -0.00003 0.00043 -0.00093 -0.00050 1.16997
D16 -2.97772 0.00001 0.00039 -0.00027 0.00012 -2.97760
D17 1.16585 0.00000 0.00051 -0.00051 0.00000 1.16584
D18 -3.06975 -0.00001 0.00038 -0.00053 -0.00015 -3.06991
D19 -0.93476 0.00003 0.00034 0.00013 0.00047 -0.93430
D20 1.09686 -0.00004 -0.00602 -0.00072 -0.00673 1.09013
D21 -2.03975 -0.00002 -0.00568 0.00023 -0.00545 -2.04520
D22 -0.99753 -0.00001 -0.00575 -0.00049 -0.00624 -1.00377
D23 2.14904 0.00001 -0.00542 0.00046 -0.00496 2.14408
D24 -3.06218 -0.00003 -0.00602 -0.00024 -0.00626 -3.06843
D25 0.08440 -0.00001 -0.00568 0.00071 -0.00497 0.07942
D26 3.13832 0.00003 -0.00094 0.00197 0.00103 3.13936
D27 -0.00446 -0.00007 0.00039 -0.00279 -0.00240 -0.00686
D28 0.00191 0.00005 -0.00059 0.00295 0.00237 0.00428
D29 -3.14087 -0.00005 0.00074 -0.00181 -0.00107 3.14125
Item Value Threshold Converged?
Maximum Force 0.000300 0.000450 YES
RMS Force 0.000069 0.000300 YES
Maximum Displacement 0.023814 0.001800 NO
RMS Displacement 0.007245 0.001200 NO
Predicted change in Energy=-4.063410D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.250075 -0.383074 0.021378
2 1 0 -0.243351 -0.320733 1.093013
3 1 0 0.415574 -1.103947 -0.417346
4 6 0 -1.028874 0.383340 -0.712583
5 1 0 -1.686035 1.090056 -0.238730
6 6 0 -1.096683 0.340618 -2.218830
7 1 0 -0.402840 -0.402461 -2.596082
8 1 0 -0.799373 1.303379 -2.627081
9 6 0 -2.528453 0.009065 -2.721591
10 1 0 -2.487835 -0.148650 -3.796006
11 1 0 -2.862429 -0.913852 -2.262291
12 6 0 -3.501136 1.123913 -2.423377
13 1 0 -3.283835 2.064629 -2.901203
14 6 0 -4.553318 1.019072 -1.639179
15 1 0 -5.211630 1.848013 -1.460949
16 1 0 -4.801904 0.097390 -1.146052
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073468 0.000000
3 H 1.074813 1.824498 0.000000
4 C 1.316289 2.091158 2.094186 0.000000
5 H 2.073584 2.417685 3.043404 1.075102 0.000000
6 C 2.501801 3.483370 2.760260 1.508378 2.197679
7 H 2.621986 3.693446 2.430797 2.134707 3.071043
8 H 3.187505 4.097072 3.486294 2.136457 2.556541
9 C 3.587291 4.458886 3.900722 2.534745 2.835984
10 H 4.431133 5.382362 4.556064 3.452401 3.851167
11 H 3.510166 4.297607 3.766332 2.728777 3.081291
12 C 4.337883 5.006512 4.932356 3.096343 2.840497
13 H 4.872006 5.557721 5.467637 3.563937 3.254463
14 C 4.820930 5.275961 5.539853 3.699248 3.191804
15 H 5.638446 5.992493 6.439611 4.494526 3.807642
16 H 4.723652 5.095944 5.403360 3.808597 3.393709
6 7 8 9 10
6 C 0.000000
7 H 1.084391 0.000000
8 H 1.087186 1.751597 0.000000
9 C 1.553274 2.168718 2.161921 0.000000
10 H 2.159206 2.418975 2.515090 1.086688 0.000000
11 H 2.166436 2.534268 3.050474 1.083639 1.754462
12 C 2.537082 3.458190 2.715369 1.509280 2.128451
13 H 2.867313 3.805229 2.612891 2.197318 2.516524
14 C 3.569960 4.490310 3.892157 2.508347 3.206508
15 H 4.447405 5.429329 4.596140 3.488607 4.105875
16 H 3.865058 4.658777 4.434875 2.767436 3.526713
11 12 13 14 15
11 H 0.000000
12 C 2.141584 0.000000
13 H 3.075247 1.077258 0.000000
14 C 2.642644 1.316451 2.073036 0.000000
15 H 3.713326 2.091980 2.416122 1.073445 0.000000
16 H 2.455639 2.092201 3.042223 1.074462 1.825299
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.536985 -0.683930 0.181776
2 1 0 -2.953927 -1.671467 0.124649
3 1 0 -3.141693 0.060364 0.667140
4 6 0 -1.352274 -0.401841 -0.317727
5 1 0 -0.772909 -1.173361 -0.792003
6 6 0 -0.702872 0.958473 -0.262693
7 1 0 -1.362894 1.659875 0.235613
8 1 0 -0.535719 1.326498 -1.271945
9 6 0 0.659435 0.916459 0.482301
10 1 0 1.009915 1.936335 0.616122
11 1 0 0.514887 0.482776 1.464797
12 6 0 1.696922 0.135561 -0.286950
13 1 0 1.955812 0.539699 -1.251385
14 6 0 2.275197 -0.970070 0.132837
15 1 0 3.007211 -1.486158 -0.458849
16 1 0 2.042781 -1.402476 1.088597
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0042541 1.9309922 1.6601167
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 217.6724686398 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661087 A.U. after 9 cycles
Convg = 0.5870D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000063673 0.000038872 -0.000002749
2 1 -0.000026771 -0.000043810 0.000013673
3 1 -0.000006140 -0.000001771 0.000008958
4 6 0.000015672 0.000033977 0.000022558
5 1 0.000013525 -0.000010078 -0.000013840
6 6 -0.000043947 -0.000003849 -0.000028217
7 1 -0.000020644 0.000003749 0.000023136
8 1 0.000005444 -0.000010561 0.000017024
9 6 -0.000003059 0.000010856 -0.000039756
10 1 -0.000008775 -0.000008268 -0.000015924
11 1 -0.000000568 0.000014582 0.000000365
12 6 0.000064744 0.000003528 0.000044787
13 1 0.000003845 -0.000010444 -0.000015294
14 6 -0.000084495 -0.000038827 -0.000090045
15 1 0.000013251 0.000007915 0.000037313
16 1 0.000014244 0.000014128 0.000038012
-------------------------------------------------------------------
Cartesian Forces: Max 0.000090045 RMS 0.000030335

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000070631 RMS 0.000019058
Search for a local minimum.
Step number 14 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13 14
Trust test= 9.25D-01 RLast= 2.92D-02 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00129 0.00223 0.00241 0.01559 0.01938
Eigenvalues --- 0.02691 0.02899 0.03890 0.04103 0.04258
Eigenvalues --- 0.04663 0.05224 0.05382 0.08983 0.09818
Eigenvalues --- 0.12655 0.13020 0.14235 0.15583 0.15971
Eigenvalues --- 0.16003 0.16081 0.16137 0.20374 0.21435
Eigenvalues --- 0.21775 0.23184 0.27928 0.29519 0.30731
Eigenvalues --- 0.36469 0.36990 0.37213 0.37223 0.37229
Eigenvalues --- 0.37231 0.37243 0.37282 0.37321 0.37451
Eigenvalues --- 0.54057 0.595321000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-3.17713702D-07.
Quartic linear search produced a step of -0.06935.
Iteration 1 RMS(Cart)= 0.00143903 RMS(Int)= 0.00000095
Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000014
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02856 0.00001 0.00000 0.00003 0.00002 2.02859
R2 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109
R3 2.48743 0.00003 -0.00001 0.00008 0.00007 2.48750
R4 2.03165 -0.00002 0.00001 -0.00006 -0.00005 2.03160
R5 2.85042 0.00003 -0.00001 0.00015 0.00014 2.85056
R6 2.04920 -0.00002 0.00000 -0.00006 -0.00006 2.04914
R7 2.05448 -0.00001 0.00002 -0.00006 -0.00004 2.05444
R8 2.93526 0.00002 0.00002 -0.00005 -0.00003 2.93523
R9 2.05354 0.00002 0.00001 0.00003 0.00004 2.05358
R10 2.04778 -0.00001 0.00000 -0.00003 -0.00002 2.04776
R11 2.85213 -0.00002 -0.00001 -0.00004 -0.00005 2.85208
R12 2.03572 0.00000 0.00000 -0.00001 -0.00001 2.03572
R13 2.48773 0.00004 0.00000 0.00007 0.00007 2.48780
R14 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853
R15 2.03044 0.00000 0.00000 0.00000 0.00001 2.03045
A1 2.02925 -0.00001 0.00000 -0.00009 -0.00008 2.02917
A2 2.12532 0.00001 0.00000 0.00008 0.00008 2.12539
A3 2.12862 0.00000 0.00000 0.00001 0.00001 2.12862
A4 2.09282 0.00001 -0.00002 0.00010 0.00007 2.09290
A5 2.17356 0.00000 0.00002 -0.00006 -0.00004 2.17352
A6 2.01669 0.00000 -0.00001 -0.00003 -0.00004 2.01665
A7 1.91564 -0.00003 0.00000 -0.00021 -0.00021 1.91543
A8 1.91517 -0.00003 0.00003 -0.00016 -0.00013 1.91504
A9 1.95056 0.00007 -0.00001 0.00034 0.00033 1.95089
A10 1.87676 0.00001 -0.00002 0.00007 0.00005 1.87680
A11 1.90807 -0.00002 0.00001 -0.00015 -0.00014 1.90793
A12 1.89606 -0.00001 -0.00001 0.00011 0.00010 1.89616
A13 1.89288 0.00001 0.00002 0.00007 0.00009 1.89297
A14 1.90572 0.00000 -0.00001 -0.00001 -0.00002 1.90569
A15 1.95242 0.00000 0.00000 0.00004 0.00003 1.95246
A16 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279
A17 1.90355 0.00000 0.00002 -0.00001 0.00000 1.90356
A18 1.92488 -0.00001 -0.00003 -0.00006 -0.00009 1.92480
A19 2.01241 -0.00002 -0.00001 -0.00006 -0.00008 2.01233
A20 2.18214 0.00001 0.00002 -0.00002 0.00000 2.18214
A21 2.08862 0.00001 -0.00001 0.00009 0.00008 2.08870
A22 2.12653 0.00001 0.00000 0.00004 0.00003 2.12657
A23 2.12542 0.00001 0.00000 0.00005 0.00005 2.12547
A24 2.03123 -0.00001 0.00000 -0.00008 -0.00008 2.03115
D1 -0.00797 0.00004 0.00003 0.00102 0.00105 -0.00692
D2 -3.13265 0.00005 0.00053 0.00069 0.00123 -3.13143
D3 3.13604 -0.00001 -0.00048 0.00044 -0.00004 3.13600
D4 0.01136 0.00000 0.00002 0.00011 0.00013 0.01150
D5 -0.01210 -0.00001 -0.00085 0.00319 0.00234 -0.00976
D6 -2.07088 0.00001 -0.00084 0.00333 0.00249 -2.06839
D7 2.10785 -0.00001 -0.00084 0.00308 0.00224 2.11009
D8 -3.13744 0.00000 -0.00037 0.00288 0.00251 -3.13493
D9 1.08696 0.00002 -0.00036 0.00301 0.00266 1.08962
D10 -1.01750 0.00000 -0.00036 0.00277 0.00240 -1.01509
D11 -3.00177 0.00001 0.00003 0.00022 0.00025 -3.00152
D12 -0.95434 0.00001 0.00004 0.00023 0.00027 -0.95407
D13 1.18127 0.00000 -0.00001 0.00017 0.00016 1.18144
D14 -0.87746 0.00000 0.00002 0.00008 0.00010 -0.87736
D15 1.16997 0.00000 0.00003 0.00009 0.00012 1.17010
D16 -2.97760 -0.00001 -0.00001 0.00003 0.00002 -2.97758
D17 1.16584 0.00000 0.00000 0.00014 0.00014 1.16598
D18 -3.06991 0.00000 0.00001 0.00014 0.00016 -3.06975
D19 -0.93430 0.00000 -0.00003 0.00008 0.00005 -0.93425
D20 1.09013 0.00001 0.00047 -0.00120 -0.00073 1.08940
D21 -2.04520 0.00000 0.00038 -0.00171 -0.00134 -2.04654
D22 -1.00377 0.00000 0.00043 -0.00130 -0.00087 -1.00464
D23 2.14408 -0.00001 0.00034 -0.00182 -0.00147 2.14261
D24 -3.06843 0.00001 0.00043 -0.00123 -0.00080 -3.06923
D25 0.07942 0.00000 0.00034 -0.00175 -0.00140 0.07802
D26 3.13936 -0.00003 -0.00007 -0.00040 -0.00047 3.13888
D27 -0.00686 0.00004 0.00017 0.00108 0.00125 -0.00562
D28 0.00428 -0.00004 -0.00016 -0.00094 -0.00110 0.00317
D29 3.14125 0.00003 0.00007 0.00054 0.00062 -3.14132
Item Value Threshold Converged?
Maximum Force 0.000071 0.000450 YES
RMS Force 0.000019 0.000300 YES
Maximum Displacement 0.005744 0.001800 NO
RMS Displacement 0.001439 0.001200 NO
Predicted change in Energy=-1.798871D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.248324 -0.382457 0.021380
2 1 0 -0.242102 -0.321148 1.093091
3 1 0 0.418613 -1.101905 -0.417710
4 6 0 -1.028833 0.382662 -0.712183
5 1 0 -1.687283 1.087943 -0.238042
6 6 0 -1.097040 0.340073 -2.218491
7 1 0 -0.403590 -0.403328 -2.595743
8 1 0 -0.799229 1.302707 -2.626615
9 6 0 -2.528877 0.009100 -2.721390
10 1 0 -2.488295 -0.148742 -3.795807
11 1 0 -2.863290 -0.913616 -2.262032
12 6 0 -3.501160 1.124299 -2.423309
13 1 0 -3.282991 2.065085 -2.900595
14 6 0 -4.554302 1.019463 -1.640341
15 1 0 -5.212064 1.848774 -1.461770
16 1 0 -4.803430 0.097849 -1.147352
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073481 0.000000
3 H 1.074807 1.824457 0.000000
4 C 1.316327 2.091245 2.094219 0.000000
5 H 2.073640 2.417851 3.043438 1.075076 0.000000
6 C 2.501878 3.483491 2.760311 1.508453 2.197698
7 H 2.621808 3.693281 2.430608 2.134598 3.070914
8 H 3.186715 4.096768 3.484905 2.136411 2.557352
9 C 3.588458 4.459672 3.902432 2.535074 2.835349
10 H 4.432043 5.382976 4.557431 3.452703 3.850806
11 H 3.512000 4.298662 3.769332 2.729030 3.079897
12 C 4.339096 5.007579 4.933866 3.096834 2.840222
13 H 4.872125 5.557935 5.467762 3.563836 3.254271
14 C 4.823706 5.278632 5.543006 3.700801 3.192323
15 H 5.640641 5.994698 6.442134 4.495641 3.807946
16 H 4.727115 5.099104 5.407543 3.810260 3.393745
6 7 8 9 10
6 C 0.000000
7 H 1.084360 0.000000
8 H 1.087162 1.751582 0.000000
9 C 1.553258 2.168578 2.161963 0.000000
10 H 2.159272 2.418876 2.515285 1.086707 0.000000
11 H 2.166396 2.534143 3.050468 1.083627 1.754457
12 C 2.537076 3.458080 2.715436 1.509256 2.128446
13 H 2.866934 3.804858 2.612538 2.197242 2.516739
14 C 3.570503 4.490605 3.892754 2.508355 3.206107
15 H 4.447721 5.429482 4.596538 3.488629 4.105693
16 H 3.865662 4.659143 4.435485 2.767501 3.526326
11 12 13 14 15
11 H 0.000000
12 C 2.141491 0.000000
13 H 3.075153 1.077255 0.000000
14 C 2.642502 1.316486 2.073113 0.000000
15 H 3.713213 2.092035 2.416264 1.073450 0.000000
16 H 2.455548 2.092265 3.042304 1.074466 1.825261
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.538322 -0.683364 0.181187
2 1 0 -2.955112 -1.671070 0.125645
3 1 0 -3.143603 0.061761 0.664544
4 6 0 -1.352683 -0.402297 -0.316786
5 1 0 -0.772714 -1.174572 -0.789031
6 6 0 -0.702912 0.957949 -0.262382
7 1 0 -1.362658 1.659428 0.236114
8 1 0 -0.536381 1.325647 -1.271831
9 6 0 0.659735 0.916321 0.481978
10 1 0 1.010189 1.936268 0.615475
11 1 0 0.515699 0.482798 1.464607
12 6 0 1.696980 0.135365 -0.287492
13 1 0 1.954817 0.538935 -1.252443
14 6 0 2.276660 -0.969310 0.132986
15 1 0 3.008124 -1.485769 -0.459065
16 1 0 2.044889 -1.401411 1.089044
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0103144 1.9295448 1.6592046
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 217.6578030210 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661201 A.U. after 8 cycles
Convg = 0.8110D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000026879 0.000006076 -0.000013796
2 1 0.000013111 0.000011343 0.000000191
3 1 -0.000004669 -0.000002721 0.000001553
4 6 0.000001079 -0.000028970 0.000005646
5 1 -0.000002338 -0.000000211 0.000003447
6 6 0.000010893 0.000002429 -0.000004990
7 1 0.000007465 0.000004112 0.000003408
8 1 -0.000001022 0.000004504 -0.000009351
9 6 0.000000785 0.000011114 0.000011131
10 1 0.000005623 -0.000000063 0.000000008
11 1 -0.000003274 -0.000002428 -0.000002517
12 6 -0.000016927 -0.000016339 0.000008812
13 1 -0.000002089 0.000000002 -0.000002401
14 6 0.000031577 0.000017079 0.000012825
15 1 -0.000007393 -0.000003593 -0.000006717
16 1 -0.000005941 -0.000002332 -0.000007251
-------------------------------------------------------------------
Cartesian Forces: Max 0.000031577 RMS 0.000010325

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000026192 RMS 0.000006953
Search for a local minimum.
Step number 15 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13 14 15

Trust test= 6.33D-01 RLast= 7.09D-03 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00158 0.00219 0.00245 0.01536 0.01923
Eigenvalues --- 0.02690 0.03119 0.03888 0.04072 0.04269
Eigenvalues --- 0.04964 0.05223 0.05376 0.08969 0.09804
Eigenvalues --- 0.12651 0.13066 0.14100 0.15491 0.15968
Eigenvalues --- 0.16002 0.16059 0.16125 0.20290 0.21641
Eigenvalues --- 0.21957 0.23482 0.27898 0.29418 0.30888
Eigenvalues --- 0.36295 0.36948 0.37192 0.37214 0.37228
Eigenvalues --- 0.37230 0.37238 0.37248 0.37296 0.37446
Eigenvalues --- 0.54051 0.600271000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-1.94952834D-08.
Quartic linear search produced a step of -0.26828.
Iteration 1 RMS(Cart)= 0.00089845 RMS(Int)= 0.00000032
Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 0.00000 -0.00001 0.00001 0.00001 2.02859
R2 2.03109 0.00000 0.00000 -0.00001 -0.00001 2.03109
R3 2.48750 -0.00003 -0.00002 -0.00002 -0.00003 2.48746
R4 2.03160 0.00000 0.00001 -0.00002 0.00000 2.03160
R5 2.85056 0.00000 -0.00004 0.00001 -0.00002 2.85054
R6 2.04914 0.00000 0.00002 -0.00002 0.00000 2.04914
R7 2.05444 0.00001 0.00001 0.00000 0.00001 2.05445
R8 2.93523 -0.00001 0.00001 0.00001 0.00002 2.93525
R9 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358
R10 2.04776 0.00000 0.00001 -0.00001 0.00000 2.04776
R11 2.85208 0.00000 0.00001 -0.00006 -0.00004 2.85204
R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572
R13 2.48780 -0.00002 -0.00002 0.00000 -0.00002 2.48778
R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853
R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045
A1 2.02917 0.00000 0.00002 -0.00004 -0.00002 2.02915
A2 2.12539 0.00000 -0.00002 0.00003 0.00001 2.12540
A3 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863
A4 2.09290 0.00000 -0.00002 -0.00001 -0.00003 2.09287
A5 2.17352 0.00000 0.00001 0.00001 0.00002 2.17354
A6 2.01665 0.00000 0.00001 0.00001 0.00002 2.01667
A7 1.91543 0.00000 0.00006 -0.00008 -0.00002 1.91540
A8 1.91504 0.00001 0.00003 0.00003 0.00006 1.91510
A9 1.95089 -0.00003 -0.00009 0.00003 -0.00006 1.95083
A10 1.87680 -0.00001 -0.00001 -0.00001 -0.00002 1.87678
A11 1.90793 0.00001 0.00004 0.00002 0.00006 1.90799
A12 1.89616 0.00000 -0.00003 0.00001 -0.00001 1.89615
A13 1.89297 0.00000 -0.00002 0.00001 -0.00002 1.89296
A14 1.90569 0.00000 0.00001 0.00000 0.00000 1.90570
A15 1.95246 0.00000 -0.00001 -0.00001 -0.00002 1.95244
A16 1.88279 0.00000 0.00000 -0.00001 0.00000 1.88279
A17 1.90356 0.00000 0.00000 0.00004 0.00004 1.90359
A18 1.92480 0.00000 0.00002 -0.00002 0.00000 1.92480
A19 2.01233 0.00000 0.00002 -0.00005 -0.00003 2.01230
A20 2.18214 0.00001 0.00000 0.00005 0.00005 2.18219
A21 2.08870 -0.00001 -0.00002 0.00000 -0.00002 2.08868
A22 2.12657 0.00000 -0.00001 0.00003 0.00002 2.12658
A23 2.12547 0.00000 -0.00001 0.00001 0.00000 2.12547
A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03113
D1 -0.00692 -0.00001 -0.00028 0.00011 -0.00017 -0.00709
D2 -3.13143 -0.00002 -0.00033 -0.00010 -0.00043 -3.13186
D3 3.13600 0.00000 0.00001 0.00001 0.00002 3.13603
D4 0.01150 -0.00001 -0.00004 -0.00020 -0.00023 0.01126
D5 -0.00976 0.00000 -0.00063 -0.00035 -0.00097 -0.01073
D6 -2.06839 0.00000 -0.00067 -0.00030 -0.00097 -2.06936
D7 2.11009 0.00000 -0.00060 -0.00036 -0.00096 2.10913
D8 -3.13493 0.00000 -0.00067 -0.00055 -0.00122 -3.13616
D9 1.08962 -0.00001 -0.00071 -0.00051 -0.00122 1.08840
D10 -1.01509 0.00000 -0.00065 -0.00056 -0.00121 -1.01630
D11 -3.00152 0.00000 -0.00007 0.00003 -0.00004 -3.00156
D12 -0.95407 0.00000 -0.00007 0.00002 -0.00005 -0.95412
D13 1.18144 0.00000 -0.00004 -0.00002 -0.00006 1.18137
D14 -0.87736 0.00000 -0.00003 -0.00004 -0.00007 -0.87743
D15 1.17010 0.00000 -0.00003 -0.00005 -0.00008 1.17001
D16 -2.97758 0.00000 0.00000 -0.00009 -0.00009 -2.97768
D17 1.16598 0.00000 -0.00004 -0.00004 -0.00007 1.16590
D18 -3.06975 0.00000 -0.00004 -0.00004 -0.00008 -3.06984
D19 -0.93425 0.00000 -0.00001 -0.00008 -0.00009 -0.93434
D20 1.08940 0.00000 0.00020 0.00111 0.00130 1.09070
D21 -2.04654 0.00000 0.00036 0.00091 0.00127 -2.04526
D22 -1.00464 0.00000 0.00023 0.00108 0.00131 -1.00333
D23 2.14261 0.00000 0.00040 0.00089 0.00128 2.14389
D24 -3.06923 0.00000 0.00021 0.00108 0.00129 -3.06794
D25 0.07802 0.00000 0.00038 0.00089 0.00126 0.07928
D26 3.13888 0.00001 0.00013 -0.00006 0.00007 3.13895
D27 -0.00562 -0.00001 -0.00033 0.00019 -0.00014 -0.00576
D28 0.00317 0.00001 0.00030 -0.00026 0.00004 0.00321
D29 -3.14132 -0.00001 -0.00017 -0.00001 -0.00017 -3.14150
Item Value Threshold Converged?
Maximum Force 0.000026 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.002790 0.001800 NO
RMS Displacement 0.000898 0.001200 YES
Predicted change in Energy=-2.742773D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.249222 -0.382769 0.021423
2 1 0 -0.242895 -0.321212 1.093122
3 1 0 0.417137 -1.102843 -0.417513
4 6 0 -1.029008 0.382913 -0.712289
5 1 0 -1.686866 1.088821 -0.238262
6 6 0 -1.096938 0.340411 -2.218599
7 1 0 -0.403231 -0.402797 -2.595756
8 1 0 -0.799301 1.303129 -2.626669
9 6 0 -2.528649 0.009131 -2.721690
10 1 0 -2.487889 -0.148599 -3.796117
11 1 0 -2.862885 -0.913715 -2.262465
12 6 0 -3.501210 1.124048 -2.423578
13 1 0 -3.283893 2.064584 -2.901746
14 6 0 -4.553646 1.019313 -1.639668
15 1 0 -5.211679 1.848431 -1.461197
16 1 0 -4.802022 0.097911 -1.145903
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073484 0.000000
3 H 1.074805 1.824447 0.000000
4 C 1.316308 2.091237 2.094206 0.000000
5 H 2.073604 2.417814 3.043411 1.075075 0.000000
6 C 2.501861 3.483480 2.760311 1.508440 2.197696
7 H 2.621782 3.693261 2.430599 2.134569 3.070899
8 H 3.187041 4.096940 3.485512 2.136449 2.556988
9 C 3.588041 4.459438 3.901714 2.535021 2.835797
10 H 4.431713 5.382792 4.556833 3.452656 3.851127
11 H 3.511307 4.298298 3.768044 2.728991 3.080677
12 C 4.338657 5.007251 4.933232 3.096703 2.840544
13 H 4.872749 5.558657 5.468239 3.564583 3.255266
14 C 4.822149 5.277094 5.541290 3.699744 3.191739
15 H 5.639361 5.993389 6.440719 4.494813 3.807477
16 H 4.724583 5.096521 5.404811 3.808527 3.392625
6 7 8 9 10
6 C 0.000000
7 H 1.084359 0.000000
8 H 1.087168 1.751574 0.000000
9 C 1.553268 2.168628 2.161968 0.000000
10 H 2.159268 2.418943 2.515244 1.086708 0.000000
11 H 2.166408 2.534170 3.050479 1.083626 1.754456
12 C 2.537050 3.458088 2.715442 1.509233 2.128453
13 H 2.867444 3.805235 2.613174 2.197204 2.516288
14 C 3.569999 4.490261 3.892278 2.508357 3.206500
15 H 4.447344 5.429219 4.596167 3.488627 4.105973
16 H 3.864858 4.658556 4.434748 2.767528 3.526984
11 12 13 14 15
11 H 0.000000
12 C 2.141470 0.000000
13 H 3.075093 1.077256 0.000000
14 C 2.642565 1.316475 2.073090 0.000000
15 H 3.713263 2.092036 2.416249 1.073451 0.000000
16 H 2.455678 2.092253 3.042286 1.074466 1.825253
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.537735 -0.683497 0.181380
2 1 0 -2.954637 -1.671128 0.125309
3 1 0 -3.142708 0.061293 0.665632
4 6 0 -1.352446 -0.402092 -0.317187
5 1 0 -0.772817 -1.174064 -0.790341
6 6 0 -0.702761 0.958173 -0.262585
7 1 0 -1.362688 1.659589 0.235758
8 1 0 -0.535960 1.325961 -1.271963
9 6 0 0.659702 0.916499 0.482129
10 1 0 1.010128 1.936444 0.615727
11 1 0 0.515408 0.482970 1.464716
12 6 0 1.697085 0.135519 -0.287086
13 1 0 1.956069 0.539801 -1.251433
14 6 0 2.275656 -0.969918 0.132878
15 1 0 3.007340 -1.486302 -0.458969
16 1 0 2.042855 -1.402669 1.088392
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0068966 1.9303589 1.6596576
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 217.6650904729 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 4895564.
SCF Done: E(RHF) = -231.692661221 A.U. after 7 cycles
Convg = 0.8300D-08 -V/T = 2.0018
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000002176 -0.000002013 -0.000000698
2 1 -0.000001180 -0.000000735 -0.000000933
3 1 0.000000371 -0.000001246 -0.000000740
4 6 0.000009845 0.000015441 0.000001892
5 1 -0.000006134 -0.000003703 0.000001266
6 6 -0.000001134 -0.000007021 -0.000005030
7 1 0.000000326 -0.000002241 -0.000001700
8 1 -0.000000668 0.000000530 0.000002672
9 6 0.000005396 -0.000004882 0.000004538
10 1 -0.000000771 0.000000498 0.000001740
11 1 0.000002086 -0.000002178 0.000000983
12 6 -0.000012498 0.000003671 -0.000012733
13 1 0.000001914 0.000003147 0.000005529
14 6 0.000008605 0.000003467 0.000008377
15 1 -0.000001436 -0.000000934 -0.000002534
16 1 -0.000002545 -0.000001800 -0.000002629
-------------------------------------------------------------------
Cartesian Forces: Max 0.000015441 RMS 0.000004881

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000008636 RMS 0.000002183
Search for a local minimum.
Step number 16 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 11 12 13 14 15
16
Trust test= 7.10D-01 RLast= 4.20D-03 DXMaxT set to 7.07D-01
Eigenvalues --- 0.00192 0.00233 0.00267 0.01673 0.02048
Eigenvalues --- 0.02690 0.03099 0.03908 0.04102 0.04289
Eigenvalues --- 0.04897 0.05229 0.05368 0.08957 0.09798
Eigenvalues --- 0.12662 0.13111 0.14127 0.15451 0.15959
Eigenvalues --- 0.16007 0.16045 0.16129 0.20441 0.21539
Eigenvalues --- 0.21859 0.23422 0.27867 0.29553 0.30801
Eigenvalues --- 0.36202 0.36938 0.37213 0.37219 0.37227
Eigenvalues --- 0.37230 0.37246 0.37292 0.37295 0.37464
Eigenvalues --- 0.54044 0.596521000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda= 0.00000000D+00.
Quartic linear search produced a step of -0.22505.
Iteration 1 RMS(Cart)= 0.00024342 RMS(Int)= 0.00000004
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859
R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109
R3 2.48746 0.00000 0.00001 -0.00001 -0.00001 2.48746
R4 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160
R5 2.85054 0.00000 0.00001 0.00000 0.00001 2.85055
R6 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915
R7 2.05445 0.00000 0.00000 0.00001 0.00000 2.05445
R8 2.93525 0.00000 0.00000 -0.00001 -0.00001 2.93524
R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358
R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776
R11 2.85204 0.00001 0.00001 0.00002 0.00003 2.85207
R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572
R13 2.48778 0.00000 0.00000 -0.00001 0.00000 2.48777
R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853
R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045
A1 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915
A2 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540
A3 2.12863 0.00000 0.00000 0.00000 -0.00001 2.12863
A4 2.09287 0.00000 0.00001 0.00000 0.00001 2.09287
A5 2.17354 0.00000 0.00000 -0.00001 -0.00001 2.17352
A6 2.01667 0.00000 0.00000 0.00001 0.00000 2.01667
A7 1.91540 0.00000 0.00001 0.00001 0.00001 1.91541
A8 1.91510 0.00000 -0.00001 0.00001 0.00000 1.91510
A9 1.95083 0.00000 0.00001 -0.00005 -0.00003 1.95080
A10 1.87678 0.00000 0.00000 0.00001 0.00001 1.87680
A11 1.90799 0.00000 -0.00001 0.00002 0.00001 1.90800
A12 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615
A13 1.89296 0.00000 0.00000 -0.00001 0.00000 1.89295
A14 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570
A15 1.95244 0.00000 0.00000 0.00000 0.00001 1.95245
A16 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279
A17 1.90359 0.00000 -0.00001 0.00000 -0.00001 1.90359
A18 1.92480 0.00000 0.00000 0.00001 0.00001 1.92480
A19 2.01230 0.00000 0.00001 0.00000 0.00001 2.01231
A20 2.18219 0.00000 -0.00001 0.00000 -0.00001 2.18218
A21 2.08868 0.00000 0.00000 -0.00001 0.00000 2.08867
A22 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658
A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547
A24 2.03113 0.00000 0.00000 -0.00001 0.00000 2.03113
D1 -0.00709 0.00000 0.00004 -0.00017 -0.00013 -0.00722
D2 -3.13186 0.00000 0.00010 0.00002 0.00012 -3.13174
D3 3.13603 0.00000 -0.00001 -0.00013 -0.00014 3.13589
D4 0.01126 0.00000 0.00005 0.00006 0.00011 0.01137
D5 -0.01073 0.00000 0.00022 -0.00020 0.00002 -0.01071
D6 -2.06936 0.00000 0.00022 -0.00022 0.00000 -2.06936
D7 2.10913 0.00000 0.00022 -0.00019 0.00002 2.10915
D8 -3.13616 0.00000 0.00027 -0.00002 0.00026 -3.13590
D9 1.08840 0.00000 0.00027 -0.00004 0.00024 1.08864
D10 -1.01630 0.00000 0.00027 -0.00001 0.00026 -1.01604
D11 -3.00156 0.00000 0.00001 -0.00010 -0.00009 -3.00165
D12 -0.95412 0.00000 0.00001 -0.00011 -0.00009 -0.95422
D13 1.18137 0.00000 0.00001 -0.00010 -0.00008 1.18129
D14 -0.87743 0.00000 0.00002 -0.00010 -0.00009 -0.87752
D15 1.17001 0.00000 0.00002 -0.00011 -0.00009 1.16992
D16 -2.97768 0.00000 0.00002 -0.00010 -0.00008 -2.97776
D17 1.16590 0.00000 0.00002 -0.00008 -0.00006 1.16584
D18 -3.06984 0.00000 0.00002 -0.00009 -0.00007 -3.06991
D19 -0.93434 0.00000 0.00002 -0.00008 -0.00006 -0.93440
D20 1.09070 0.00000 -0.00029 -0.00027 -0.00056 1.09014
D21 -2.04526 0.00000 -0.00029 -0.00012 -0.00040 -2.04567
D22 -1.00333 0.00000 -0.00030 -0.00026 -0.00056 -1.00388
D23 2.14389 0.00000 -0.00029 -0.00011 -0.00040 2.14349
D24 -3.06794 0.00000 -0.00029 -0.00026 -0.00055 -3.06849
D25 0.07928 0.00000 -0.00028 -0.00011 -0.00040 0.07888
D26 3.13895 0.00000 -0.00002 0.00004 0.00002 3.13897
D27 -0.00576 -0.00001 0.00003 -0.00018 -0.00015 -0.00591
D28 0.00321 0.00000 -0.00001 0.00019 0.00018 0.00340
D29 -3.14150 0.00000 0.00004 -0.00003 0.00001 -3.14148
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.001026 0.001800 YES
RMS Displacement 0.000243 0.001200 YES
Predicted change in Energy=-5.067417D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0735 -DE/DX = 0.0 !
! R2 R(1,3) 1.0748 -DE/DX = 0.0 !
! R3 R(1,4) 1.3163 -DE/DX = 0.0 !
! R4 R(4,5) 1.0751 -DE/DX = 0.0 !
! R5 R(4,6) 1.5084 -DE/DX = 0.0 !
! R6 R(6,7) 1.0844 -DE/DX = 0.0 !
! R7 R(6,8) 1.0872 -DE/DX = 0.0 !
! R8 R(6,9) 1.5533 -DE/DX = 0.0 !
! R9 R(9,10) 1.0867 -DE/DX = 0.0 !
! R10 R(9,11) 1.0836 -DE/DX = 0.0 !
! R11 R(9,12) 1.5092 -DE/DX = 0.0 !
! R12 R(12,13) 1.0773 -DE/DX = 0.0 !
! R13 R(12,14) 1.3165 -DE/DX = 0.0 !
! R14 R(14,15) 1.0735 -DE/DX = 0.0 !
! R15 R(14,16) 1.0745 -DE/DX = 0.0 !
! A1 A(2,1,3) 116.2616 -DE/DX = 0.0 !
! A2 A(2,1,4) 121.7767 -DE/DX = 0.0 !
! A3 A(3,1,4) 121.9616 -DE/DX = 0.0 !
! A4 A(1,4,5) 119.9124 -DE/DX = 0.0 !
! A5 A(1,4,6) 124.5345 -DE/DX = 0.0 !
! A6 A(5,4,6) 115.5467 -DE/DX = 0.0 !
! A7 A(4,6,7) 109.7445 -DE/DX = 0.0 !
! A8 A(4,6,8) 109.7272 -DE/DX = 0.0 !
! A9 A(4,6,9) 111.7744 -DE/DX = 0.0 !
! A10 A(7,6,8) 107.5318 -DE/DX = 0.0 !
! A11 A(7,6,9) 109.3198 -DE/DX = 0.0 !
! A12 A(8,6,9) 108.6411 -DE/DX = 0.0 !
! A13 A(6,9,10) 108.4584 -DE/DX = 0.0 !
! A14 A(6,9,11) 109.1885 -DE/DX = 0.0 !
! A15 A(6,9,12) 111.8664 -DE/DX = 0.0 !
! A16 A(10,9,11) 107.8759 -DE/DX = 0.0 !
! A17 A(10,9,12) 109.0678 -DE/DX = 0.0 !
! A18 A(11,9,12) 110.2827 -DE/DX = 0.0 !
! A19 A(9,12,13) 115.2964 -DE/DX = 0.0 !
! A20 A(9,12,14) 125.0303 -DE/DX = 0.0 !
! A21 A(13,12,14) 119.6725 -DE/DX = 0.0 !
! A22 A(12,14,15) 121.8443 -DE/DX = 0.0 !
! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 !
! A24 A(15,14,16) 116.3752 -DE/DX = 0.0 !
! D1 D(2,1,4,5) -0.4065 -DE/DX = 0.0 !
! D2 D(2,1,4,6) -179.4423 -DE/DX = 0.0 !
! D3 D(3,1,4,5) 179.6811 -DE/DX = 0.0 !
! D4 D(3,1,4,6) 0.6453 -DE/DX = 0.0 !
! D5 D(1,4,6,7) -0.6147 -DE/DX = 0.0 !
! D6 D(1,4,6,8) -118.5655 -DE/DX = 0.0 !
! D7 D(1,4,6,9) 120.8441 -DE/DX = 0.0 !
! D8 D(5,4,6,7) -179.6884 -DE/DX = 0.0 !
! D9 D(5,4,6,8) 62.3608 -DE/DX = 0.0 !
! D10 D(5,4,6,9) -58.2296 -DE/DX = 0.0 !
! D11 D(4,6,9,10) -171.977 -DE/DX = 0.0 !
! D12 D(4,6,9,11) -54.6671 -DE/DX = 0.0 !
! D13 D(4,6,9,12) 67.6878 -DE/DX = 0.0 !
! D14 D(7,6,9,10) -50.273 -DE/DX = 0.0 !
! D15 D(7,6,9,11) 67.0369 -DE/DX = 0.0 !
! D16 D(7,6,9,12) -170.6083 -DE/DX = 0.0 !
! D17 D(8,6,9,10) 66.8014 -DE/DX = 0.0 !
! D18 D(8,6,9,11) -175.8887 -DE/DX = 0.0 !
! D19 D(8,6,9,12) -53.5338 -DE/DX = 0.0 !
! D20 D(6,9,12,13) 62.4926 -DE/DX = 0.0 !
! D21 D(6,9,12,14) -117.185 -DE/DX = 0.0 !
! D22 D(10,9,12,13) -57.4863 -DE/DX = 0.0 !
! D23 D(10,9,12,14) 122.8361 -DE/DX = 0.0 !
! D24 D(11,9,12,13) -175.7798 -DE/DX = 0.0 !
! D25 D(11,9,12,14) 4.5426 -DE/DX = 0.0 !
! D26 D(9,12,14,15) 179.8486 -DE/DX = 0.0 !
! D27 D(9,12,14,16) -0.3299 -DE/DX = 0.0 !
! D28 D(13,12,14,15) 0.1841 -DE/DX = 0.0 !
! D29 D(13,12,14,16) -179.9945 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.249222 -0.382769 0.021423
2 1 0 -0.242895 -0.321212 1.093122
3 1 0 0.417137 -1.102843 -0.417513
4 6 0 -1.029008 0.382913 -0.712289
5 1 0 -1.686866 1.088821 -0.238262
6 6 0 -1.096938 0.340411 -2.218599
7 1 0 -0.403231 -0.402797 -2.595756
8 1 0 -0.799301 1.303129 -2.626669
9 6 0 -2.528649 0.009131 -2.721690
10 1 0 -2.487889 -0.148599 -3.796117
11 1 0 -2.862885 -0.913715 -2.262465
12 6 0 -3.501210 1.124048 -2.423578
13 1 0 -3.283893 2.064584 -2.901746
14 6 0 -4.553646 1.019313 -1.639668
15 1 0 -5.211679 1.848431 -1.461197
16 1 0 -4.802022 0.097911 -1.145903
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073484 0.000000
3 H 1.074805 1.824447 0.000000
4 C 1.316308 2.091237 2.094206 0.000000
5 H 2.073604 2.417814 3.043411 1.075075 0.000000
6 C 2.501861 3.483480 2.760311 1.508440 2.197696
7 H 2.621782 3.693261 2.430599 2.134569 3.070899
8 H 3.187041 4.096940 3.485512 2.136449 2.556988
9 C 3.588041 4.459438 3.901714 2.535021 2.835797
10 H 4.431713 5.382792 4.556833 3.452656 3.851127
11 H 3.511307 4.298298 3.768044 2.728991 3.080677
12 C 4.338657 5.007251 4.933232 3.096703 2.840544
13 H 4.872749 5.558657 5.468239 3.564583 3.255266
14 C 4.822149 5.277094 5.541290 3.699744 3.191739
15 H 5.639361 5.993389 6.440719 4.494813 3.807477
16 H 4.724583 5.096521 5.404811 3.808527 3.392625
6 7 8 9 10
6 C 0.000000
7 H 1.084359 0.000000
8 H 1.087168 1.751574 0.000000
9 C 1.553268 2.168628 2.161968 0.000000
10 H 2.159268 2.418943 2.515244 1.086708 0.000000
11 H 2.166408 2.534170 3.050479 1.083626 1.754456
12 C 2.537050 3.458088 2.715442 1.509233 2.128453
13 H 2.867444 3.805235 2.613174 2.197204 2.516288
14 C 3.569999 4.490261 3.892278 2.508357 3.206500
15 H 4.447344 5.429219 4.596167 3.488627 4.105973
16 H 3.864858 4.658556 4.434748 2.767528 3.526984
11 12 13 14 15
11 H 0.000000
12 C 2.141470 0.000000
13 H 3.075093 1.077256 0.000000
14 C 2.642565 1.316475 2.073090 0.000000
15 H 3.713263 2.092036 2.416249 1.073451 0.000000
16 H 2.455678 2.092253 3.042286 1.074466 1.825253
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.537735 -0.683497 0.181380
2 1 0 -2.954637 -1.671128 0.125309
3 1 0 -3.142708 0.061293 0.665632
4 6 0 -1.352446 -0.402092 -0.317187
5 1 0 -0.772817 -1.174064 -0.790341
6 6 0 -0.702761 0.958173 -0.262585
7 1 0 -1.362688 1.659589 0.235758
8 1 0 -0.535960 1.325961 -1.271963
9 6 0 0.659702 0.916499 0.482129
10 1 0 1.010128 1.936444 0.615727
11 1 0 0.515408 0.482970 1.464716
12 6 0 1.697085 0.135519 -0.287086
13 1 0 1.956069 0.539801 -1.251433
14 6 0 2.275656 -0.969918 0.132878
15 1 0 3.007340 -1.486302 -0.458969
16 1 0 2.042855 -1.402669 1.088392
---------------------------------------------------------------------
Rotational constants (GHZ): 7.0068966 1.9303589 1.6596576

**********************************************************************

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 -- -11.17352 -11.16858 -11.16831 -11.16781 -11.15878
Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554
Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048
Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47398
Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245
Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627
Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36382 0.37591
Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540
Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94276
Alpha virt. eigenvalues -- 0.95009 0.96971 1.01303 1.02700 1.04080
Alpha virt. eigenvalues -- 1.08679 1.10365 1.11573 1.11996 1.14073
Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31551 1.34792
Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620
Alpha virt. eigenvalues -- 1.44692 1.53734 1.59663 1.63879 1.66023
Alpha virt. eigenvalues -- 1.73924 1.77062 2.01319 2.08158 2.33007
Alpha virt. eigenvalues -- 2.48421
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.195734 0.396779 0.399796 0.544568 -0.038971 -0.080358
2 H 0.396779 0.467844 -0.021972 -0.051774 -0.001941 0.002671
3 H 0.399796 -0.021972 0.472546 -0.054819 0.002189 -0.001840
4 C 0.544568 -0.051774 -0.054819 5.290705 0.394986 0.265658
5 H -0.038971 -0.001941 0.002189 0.394986 0.441879 -0.039532
6 C -0.080358 0.002671 -0.001840 0.265658 -0.039532 5.462617
7 H 0.001973 0.000058 0.002396 -0.050611 0.002173 0.393963
8 H 0.000664 -0.000066 0.000083 -0.048368 -0.000048 0.383746
9 C 0.000540 -0.000070 0.000012 -0.090462 -0.001726 0.248858
10 H -0.000026 0.000001 -0.000001 0.004085 0.000020 -0.044835
11 H 0.000863 -0.000011 0.000046 -0.000314 0.000339 -0.041343
12 C 0.000198 0.000001 -0.000001 -0.000169 0.004259 -0.091482
13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039
14 C 0.000054 0.000000 0.000000 0.000110 0.001674 0.000614
15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071
16 H 0.000004 0.000000 0.000000 0.000067 0.000050 0.000001
7 8 9 10 11 12
1 C 0.001973 0.000664 0.000540 -0.000026 0.000863 0.000198
2 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001
3 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001
4 C -0.050611 -0.048368 -0.090462 0.004085 -0.000314 -0.000169
5 H 0.002173 -0.000048 -0.001726 0.000020 0.000339 0.004259
6 C 0.393963 0.383746 0.248858 -0.044835 -0.041343 -0.091482
7 H 0.491677 -0.023285 -0.037509 -0.002192 -0.000745 0.003525
8 H -0.023285 0.514255 -0.048716 -0.000457 0.003157 -0.001454
9 C -0.037509 -0.048716 5.455947 0.386854 0.388732 0.270158
10 H -0.002192 -0.000457 0.386854 0.503825 -0.021920 -0.048690
11 H -0.000745 0.003157 0.388732 -0.021920 0.489417 -0.048856
12 C 0.003525 -0.001454 0.270158 -0.048690 -0.048856 5.288902
13 H -0.000037 0.001977 -0.040632 -0.000656 0.002209 0.397757
14 C -0.000048 0.000181 -0.078903 0.001061 0.001849 0.541976
15 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051577
16 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054379
13 14 15 16
1 C 0.000000 0.000054 0.000000 0.000004
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 C 0.000154 0.000110 0.000002 0.000067
5 H 0.000078 0.001674 0.000035 0.000050
6 C 0.000039 0.000614 -0.000071 0.000001
7 H -0.000037 -0.000048 0.000001 0.000000
8 H 0.001977 0.000181 0.000000 0.000006
9 C -0.040632 -0.078903 0.002579 -0.001786
10 H -0.000656 0.001061 -0.000063 0.000055
11 H 0.002209 0.001849 0.000054 0.002247
12 C 0.397757 0.541976 -0.051577 -0.054379
13 H 0.460405 -0.041057 -0.002096 0.002299
14 C -0.041057 5.195652 0.395994 0.399408
15 H -0.002096 0.395994 0.466343 -0.021369
16 H 0.002299 0.399408 -0.021369 0.464952
Mulliken atomic charges:
1
1 C -0.421819
2 H 0.208480
3 H 0.201565
4 C -0.203818
5 H 0.234535
6 C -0.458706
7 H 0.218662
8 H 0.218324
9 C -0.453879
10 H 0.222939
11 H 0.224276
12 C -0.210170
13 H 0.219560
14 C -0.418564
15 H 0.210168
16 H 0.208447
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.011773
2 H 0.000000
3 H 0.000000
4 C 0.030717
5 H 0.000000
6 C -0.021720
7 H 0.000000
8 H 0.000000
9 C -0.006664
10 H 0.000000
11 H 0.000000
12 C 0.009390
13 H 0.000000
14 C 0.000050
15 H 0.000000
16 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 772.0068
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1587 Y= 0.2969 Z= -0.0518 Tot= 0.3406
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -40.0494 YY= -37.4369 ZZ= -39.2194
XY= -0.8892 XZ= -2.1018 YZ= -0.1634
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1475 YY= 1.4650 ZZ= -0.3175
XY= -0.8892 XZ= -2.1018 YZ= -0.1634
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -5.7510 YYY= -0.4743 ZZZ= -0.0853 XYY= -0.1287
XXY= -4.9237 XXZ= 1.0494 XZZ= 4.0038 YZZ= 0.8153
YYZ= 0.1324 XYZ= -1.8099
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -768.7747 YYYY= -212.9181 ZZZZ= -90.0040 XXXY= -11.2089
XXXZ= -30.2966 YYYX= 2.8038 YYYZ= 1.4216 ZZZX= -2.5801
ZZZY= -2.9694 XXYY= -148.5206 XXZZ= -145.8650 YYZZ= -50.9630
XXYZ= 1.3014 YYXZ= 0.0214 ZZXY= -3.3511
N-N= 2.176650904729D+02 E-N=-9.735469862427D+02 KE= 2.312810488118D+02
Final structure in terms of initial Z-matrix:
C
H,1,B1
H,1,B2,2,A1
C,1,B3,3,A2,2,D1,0
H,4,B4,1,A3,3,D2,0
C,4,B5,1,A4,3,D3,0
H,6,B6,4,A5,1,D4,0
H,6,B7,4,A6,1,D5,0
C,6,B8,4,A7,1,D6,0
H,9,B9,6,A8,4,D7,0
H,9,B10,6,A9,4,D8,0
C,9,B11,6,A10,4,D9,0
H,12,B12,9,A11,6,D10,0
C,12,B13,9,A12,6,D11,0
H,14,B14,12,A13,9,D12,0
H,14,B15,12,A14,9,D13,0
Variables:
B1=1.07348401
B2=1.07480462
B3=1.31630829
B4=1.07507455
B5=1.50844011
B6=1.08435915
B7=1.08716847
B8=1.55326839
B9=1.0867077
B10=1.08362648
B11=1.50923346
B12=1.07725601
B13=1.31647467
B14=1.07345064
B15=1.07446565
A1=116.26163031
A2=121.96163785
A3=119.91240304
A4=124.53450618
A5=109.74445939
A6=109.72717519
A7=111.7744105
A8=108.45836554
A9=109.18851494
A10=111.8663534
A11=115.29640223
A12=125.0303029
A13=121.8442524
A14=121.78032536
D1=179.91700025
D2=179.68108266
D3=0.64525322
D4=-0.61473665
D5=-118.56552447
D6=120.84413779
D7=-171.97699545
D8=-54.66707678
D9=67.68779979
D10=62.49258217
D11=-117.18503702
D12=179.84864817
D13=-0.32991323
1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||# opt hf/3-21g
geom=connectivity||Title Card Required||0,1|C,-0.2492221893,-0.382769
1403,0.0214226706|H,-0.2428951003,-0.3212119877,1.0931216023|H,0.41713
69815,-1.1028427415,-0.4175129006|C,-1.0290080576,0.382912743,-0.71228
89748|H,-1.6868663694,1.0888206653,-0.2382618209|C,-1.0969383364,0.340
4111729,-2.2185992584|H,-0.4032308912,-0.4027965681,-2.5957557158|H,-0
.7993014247,1.3031294461,-2.6266692032|C,-2.5286489224,0.0091305693,-2
.7216903522|H,-2.4878887387,-0.1485989941,-3.79611746|H,-2.8628845678,
-0.9137154818,-2.2624648629|C,-3.5012095648,1.1240477595,-2.4235777948
|H,-3.2838932972,2.0645844309,-2.901746085|C,-4.5536457907,1.019313285
1,-1.6396682089|H,-5.2116788382,1.8484313833,-1.4611970418|H,-4.802021
6472,0.0979112902,-1.1459028394||Version=IA32W-G03RevE.01|State=1-A|HF
=-231.6926612|RMSD=8.300e-009|RMSF=4.881e-006|Thermal=0.|Dipole=-0.004
1089,0.0220789,-0.1321104|PG=C01 [X(C6H10)]||@

IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER,
TRY MULTIPLYING BY THE PAGE NUMBER.
Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds.
File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1
Normal termination of Gaussian 03 at Thu Mar 18 12:32:46 2010.

2010-03-25T19:36:39Z

Tb607:

File:ITVchairirc.mol

2010-03-25T19:36:13Z

Tb607:

Rep:ITV1

2010-03-25T19:35:58Z

Tb607: /* '''''Chair and Boat IRC''''' */

'''''Tim Barrett - Third Year Computational Lab - Module 3'''''

== '''''The Cope Rearrangement''''' ==

The Cope Rearrangement, developed namely by Arthur C Cope, is a example of a [3,3]-Sigmatropic rearrangement of 1,5-dienes. In this exercise the Cope rearrangement of the simplest example; 1,5-hexadiene will be modelled and transition states of such a rearrangement probed. Using this simple example has inherent advantages not only for the simplicity of the model but also the symmetric nature of the reaction profile makes the knowledge reaction direction and limit number of reactant and product molecules to be modelled.

===='''''Modelling Reactants and Products'''''====

As mentioned previously the reactant and product molecules in the reaction modelled are both; 1,5-hexadiene. The molecule has ten known stable configurations shown in [[Mod:phys3#Appendix 1|Appendix 1]] (actually 729 possible configuration from three freely rotatable single bonds and six possible dihedral angles - 63)

a+b)
The 1,5-hexadiene in both the anti and gauche arrangement was firstly modelled using Gaussview and then used to create a Gaussian input file for geometry optimisation through energy minimisation using the Hartree-Fock method and the basis set of 3-21g (a small double-ζ basis set). This input file was submitted to the Gaussian software for calulation (relevant section of input file below)

# opt hf/3-21g geom=connectivity

d)The resultant geometries of the optimised anti and gauche structure showed the energy, structure and symmetry of the anti:1 and gauche:3 conformations respectfully.

[[Image:ITV1-anti1.jpg|thumb|250px|Anti:1 Energy = -231.69260 au C2 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1-gauc.jpg|thumb|250px|Gauche:3 Energy = -231.69266 au C1 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVgauche3.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

c)
The expected lowest energy conformation would be that has the lowest steric interaction. Thus in the anti conformation the arrangement that orientates all the hydrogens away from each other would minimise steric clash and be of lowest energy. The anti 1 arrangement already achieved has such orientation of the hydrogens and would expect to be the lowest anti conformer. To check this hypothesis the molecule was redrawn with a reduced dihedral angle (smallest) between the vinyl and methylene hydrogen (56° to 30°) and then reoptimised - this yielded the anti:2 arrangement (d) of higher energy with the smallest dihedral angle of 55°.

[[Image:ITV1-anti2.jpg|thumb|250px|Anti:2 Energy = -231.69253 au Ci Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

It is also therefore expected that the gauche would be of higher energy than the anti due to steric strain through bringing the alkene group closer in proximity to each other, however the Gauche conformation; gauche:3 found appears to be lower in energy by 0.04kcal/mol compared to the anti:1 arrangement. The gauche:3 arrangement however does orientated the alkenes in different orientation minimising the steric interactions and the smallest dihedral angle between the vinyl and methylene protons is 58° thus slightly less steric clash between said protons than in anti:1 arrangement, perphaps explaining such energy differences.

===='''''e) Reoptimisation with Higher Level Basis Set'''''====

The optimised structure Anti:2 (HF, 3-21g) modelled earlier showed the same energy and symmetry to that given in [[Mod:phys3#Appendix 1|Appendix 1]]. The structure was then re-optimised using the higher level method and basis set of DFT-B31YP and 6-31G(d) repectfully. The output structure can be seen below.

[[Image:ITV1-anti2basissets.jpg|thumb|250px|centre]]

As can be seen visually there appears to be little difference between the structures optimised with the different basis sets - however through measurements in Gaussview its shows small difference in the bond angles of the two structures.

{|border="1"
|-
!Bond Angles/Dihedral Angles
!HF/3-21G
!DFT-B3LYP/6-31G(d)
|-
!C1-C2-C3
|align="right"|124.8°
|align="right"|125.3°
|-
!C2-C3-C4
|align="right"|111.3°
|align="right"|112.7°
|-
!C3-C4-C5
|align="right"|111.3°
|align="right"|112.7°
|-
!C4-C5-C6
|align="right"|124.8°
|align="right"|125.3°
|-
!C1-C2-C3-C4
|align="right"|-114.7°
|align="right"|-118.6°
|-
!C2-C3-C4-C5
|align="right"|-180.0°
|align="right"|-180.0°
|-
!C3-C4-C5-C6
|align="right"|114.7°
|align="right"|118.6°
|}

The bond angles for the DFT method optimised geometry all appear to be equal or larger than those in the hartree fock optimised structure - the greater angles would suggest a destabilisation relative to the most stable 109° (sp3 carbon) and 120° (sp2 carbon) however the larger bond angles will minimise destabilising steric replusion.
There are also small discrepancies between the two optimised structures in the bond lengths - as can be seen in the table below.

{|border="1"
|-
!Bond Length/Angstroms
!HF/3-21G
!DFT-B3LYP/6-31G(d)
!Literature
|-
!C=C
|align="right"|1.32
|align="right"|1.33
|align="right"|1.34
|-
!C(H)-C(H2)
|align="right"|1.51
|align="right"|1.50
|align="right"|1.51
|-
!C(H2)-C(H2)
|align="right"|1.55
|align="right"|1.55
|align="right"|1.54
|-
|}

As can be seen in comparison between each optimised model and the literature it can be seen to show only minor differences with only discrepancies of maximium one degree in bond angle and 0.01 angstroms. It is difficult to compare accuracies to experimental values as certain literature parameters better correlate to one model and some to the other. It is assumed that the higher level basis set gives the more accurate geometry, however in this molecule the two basis sets produce similar geometries thus the HF, 3-21g produces a structure similar in accuracies to the higher level DFT-B31YP, 6-31G(d) method. As the HF, 3-21g requires less computational time, further models of such molecules can be optimised using this basis set and produce relatively accurate geometries.

===='''''g) Frequency Analysis of DFT Optimised Anti:2'''''====

A frequency analysis of the optimised structure (DFT-B31YP, 6-31G(d)) of anti:2 was completed using the following gaussian input code.

# freq b3lyp/6-31g geom=connectivity

The calulation converged - yielding all positive vibrational frequencies. Optimisation changes the molecule until the first derivative of the energy surface equates to zero, therefore a maxima or minima. Vibration calculation takes the second derivative of the energy surface and therefore a positive frequency equates to a energy minimium. Negative frequencies would suggest a incorrect optimisation of the molecule. Therefore the all positive frequencies shows that the geometry has successful converged to a global minimium in energy.

The vibrational analysis also calculates the overall energy of the molecule and combine with the entropy contribution to give the overall gibbs free energy (below 'Sum of electronic and free energies'). These thermodyamic properties can be directly compared to experiment values to confirm further the correct model structure of the molecule. See below relevant section of gaussian output file, all units in Hartree energy.

Sum of electronic and zero-point Energies= -234.469204
Sum of electronic and thermal Energies= -234.461857
Sum of electronic and thermal Enthalpies= -234.460913
Sum of electronic and thermal Free Energies= -234.500777

== '''''Transition State Modelling''''' ==

Unlike geometry optimisation through energy minimisation to achieve a tranisition state the optimation procedure has to converge to a energy maximium of the potential surface. This would mean that through vibrational analysis the optimisation of a tranisition state can be confirmed through negative vibration frequencues known as imaginery frequencies. This section will model the transition states of the cope rearrangement. The rearrangement can go through either one or two transition states: the boat or chair (seen below).

[[Image:ITV1chairandboat.jpg|thumb|250px|centre]]

===='''''Chair Transition State'''''====
a) The first step in the procedure was to model the fragments of the transition state broke apart by the forming and breaking bonds - creating two identical allylic fragments. The allylic fragment was optimised using the Hartree Fock Method and 3-21g basis set (shown previously to give good accuracy for this molecule).

[[Image:ITV1allylfragment.jpg|thumb|250px|Optimised Allylic Fragment|centre]]

b) The chair tranisition state was modelled first using two of the allylic fragments arranged in a chair like orientation with reacting carbons seperated at 2.2 angstroms and then optimised to a transition state (Berney) as well as vibrational analysis using the following Gaussian input code.

# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity

The transition state optimisation was completed using again the Hartree Fock method and 3-21g basis set, the calulation was setup to calculate the force constants once and set allows for more than one imaginary frequency. This calculation yielded the structure you see below.

[[Image:ITV1chairnumber1.jpg|thumb|250px|Chair First Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The optimised structures shows a reactive carbon carbon seperation of 2.02 angstroms and a imagnery frequency at -818cm-1 corresponding to the bond making or breaking in the cope rearrangement (see Gaussview vibration visualisation picture below).

[[Image:ITV1chair1vibration.jpg|thumb|250px|Chair First Optimisation -818cm-1 Vibration|centre]]

The transition state optimisation method used, reaches the estimated transition state through ascending the potential energy surface starting from the initial structure modelled - if this initial estimate is poor then the tranisition state achieved in the calculation may be inaccurate. Another method of transition state optimisation is achieved through firstly optimising the estimated structure to a minimium energy while fixing the seperation between the reactive centres, followed by optimising to a transition state. This method creates a better inputed structural arrangement for the transition state optimisation.

c+d) The procedure described was carried out on the chair transition state input used prevously but with the reactive carbons seperation fixed at 2.2 anstroms for optimisation to a energy minimium followed by optimisation to a transition state (relevant input below).

# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity

This optimisation yielded the transition state below again with reactive carbon carbon seperation of 2.02 angstroms.

[[Image:ITV1chairnumber2.jpg|thumb|250px|Chair Second Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The new optimised transition state visually shows no difference to the first optimised structure and shows only maxium 0.001 angstrom differences in bond length. The energy calulated for the second optimised structure is -231.61932239 au compared to -231.61932229 au for the first optimisation, so is therefore lower in energy than the first optimisation suggesting the first optimisation was a better representation of the tranisitition state, but the differences are very small and thus could be in line with error in the calculation. Therefore it can be assumed that the initial structure input in the first optimisation was a good estimate.

===='''''Boat Transition State'''''====

The optimisation of the Boat transition state was achieved using the QST2 Method which uses the reactant and product molecule to follow the reaction profile to the transition state. Using the optimised anti:2 structure modelled earlier the reactant and product of the cope rearrangement were modelled (see below).

[[Image:ITV1mirrorthingy.jpg|thumb|350px|Reactant and Product of Cope Rearrangement|centre]]

The reactant and product models was then optimised to a transition state using the following Gaussian input code.

# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity

The calculation failed to converge to a transition state, the outputed structure more resembles the chair transition state (see below). It appears that the optimisation method did not rotate any the bonds that may lead to the boat transition state therefore it can assumed the start structure is two far away from the transition state structure.

[[Image:ITV1failure.jpg|thumb|350px|Failed Boat Transition State Optimisation|centre]]

The conformation of the input reactant and product for the QST2 method was altered such that the central C-C-C-C dihedral angles were changed for 180° to 0° and the inside C-C-C bond angle was reduce to 100° from around 110°. The new input arrangements can be seen below.

[[Image:ITV1mirrorthingy2.jpg|thumb|350px|Modified Reactant and Product of Cope Rearrangement|centre]]

These new arrangements were then optimised again using the QST2 method and the following boat transition state was achieved. The reactive carbon seperation is 2.14 angstroms (mucg larger than in the chair 2.02 angstroms), a imagnery frequency was seen at -840cm-1 again corresponding to the bond making and breaking of the cope arrangement (see below).

[[Image:ITV1boat.jpg|thumb|250px|Boat Transition State <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboat.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1boatvib.jpg|thumb|350px|Boat Transition State Imaginery Frequency|centre]]

===='''''Chair and Boat IRC'''''====

Both that of the Chair and Boat transition state were successfully modelled, knowledge of the reactant and product geometries is still unknown. The IRC calculation (Intrinsic Reaction Co-ordinates) can be used to find out which reactant geometry leads to each transition state, the calulation involves making small changes in the transition state geometry to minimise energy until a energy minima is achieved (i.e the reactant). As mentioned previously the reaction is symmetrical and therefore the calculation need only be run in a single direction to achieve the product and reactant geometry.

The IRC calulcation was firstly completed on the Chair transition state with 50 iterations and calulating the force constants once.

# irc=(forward,maxpoints=50,calccfc) hf/3-21g geom=connectivity

The calculation did not yield a structure that was one of ten most stable structures for the molecule, the calculation was re-run this time calculating the force constants at every step, yielding the structure below with an energy of -231.69167 au (matching in both geometry and energy to the Gauche 2 arrangement in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjk.jpg|thumb|350px|IRC Output from Chair Transition State (gauche2)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchairirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

This postulates that the gauche 2 arrangement passes through a chair transition state in the Cope Rearrangement.

The same calculation was applied to the Boat transition state giving the below structure, this arrangement matching very well to the gauche 3 geometry, with an energy of -231.6919 au which is closest to the gauche 3 energy given in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjhk.jpg|thumb|350px|IRC Output from Boat Transition State (gauche3)<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboatirc.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

This postulates that the gauche 3 arrangement passes through a boat transition state in the Cope Rearrangement.

Rep:ITV1

2010-03-25T19:33:15Z

Tb607: /* '''''Chair and Boat IRC''''' */

'''''Tim Barrett - Third Year Computational Lab - Module 3'''''

== '''''The Cope Rearrangement''''' ==

The Cope Rearrangement, developed namely by Arthur C Cope, is a example of a [3,3]-Sigmatropic rearrangement of 1,5-dienes. In this exercise the Cope rearrangement of the simplest example; 1,5-hexadiene will be modelled and transition states of such a rearrangement probed. Using this simple example has inherent advantages not only for the simplicity of the model but also the symmetric nature of the reaction profile makes the knowledge reaction direction and limit number of reactant and product molecules to be modelled.

===='''''Modelling Reactants and Products'''''====

As mentioned previously the reactant and product molecules in the reaction modelled are both; 1,5-hexadiene. The molecule has ten known stable configurations shown in [[Mod:phys3#Appendix 1|Appendix 1]] (actually 729 possible configuration from three freely rotatable single bonds and six possible dihedral angles - 63)

a+b)
The 1,5-hexadiene in both the anti and gauche arrangement was firstly modelled using Gaussview and then used to create a Gaussian input file for geometry optimisation through energy minimisation using the Hartree-Fock method and the basis set of 3-21g (a small double-ζ basis set). This input file was submitted to the Gaussian software for calulation (relevant section of input file below)

# opt hf/3-21g geom=connectivity

d)The resultant geometries of the optimised anti and gauche structure showed the energy, structure and symmetry of the anti:1 and gauche:3 conformations respectfully.

[[Image:ITV1-anti1.jpg|thumb|250px|Anti:1 Energy = -231.69260 au C2 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1-gauc.jpg|thumb|250px|Gauche:3 Energy = -231.69266 au C1 Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVgauche3.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

c)
The expected lowest energy conformation would be that has the lowest steric interaction. Thus in the anti conformation the arrangement that orientates all the hydrogens away from each other would minimise steric clash and be of lowest energy. The anti 1 arrangement already achieved has such orientation of the hydrogens and would expect to be the lowest anti conformer. To check this hypothesis the molecule was redrawn with a reduced dihedral angle (smallest) between the vinyl and methylene hydrogen (56° to 30°) and then reoptimised - this yielded the anti:2 arrangement (d) of higher energy with the smallest dihedral angle of 55°.

[[Image:ITV1-anti2.jpg|thumb|250px|Anti:2 Energy = -231.69253 au Ci Symmetry<jmol>
<jmolAppletButton>
<uploadedFileContents>ITVanti2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

It is also therefore expected that the gauche would be of higher energy than the anti due to steric strain through bringing the alkene group closer in proximity to each other, however the Gauche conformation; gauche:3 found appears to be lower in energy by 0.04kcal/mol compared to the anti:1 arrangement. The gauche:3 arrangement however does orientated the alkenes in different orientation minimising the steric interactions and the smallest dihedral angle between the vinyl and methylene protons is 58° thus slightly less steric clash between said protons than in anti:1 arrangement, perphaps explaining such energy differences.

===='''''e) Reoptimisation with Higher Level Basis Set'''''====

The optimised structure Anti:2 (HF, 3-21g) modelled earlier showed the same energy and symmetry to that given in [[Mod:phys3#Appendix 1|Appendix 1]]. The structure was then re-optimised using the higher level method and basis set of DFT-B31YP and 6-31G(d) repectfully. The output structure can be seen below.

[[Image:ITV1-anti2basissets.jpg|thumb|250px|centre]]

As can be seen visually there appears to be little difference between the structures optimised with the different basis sets - however through measurements in Gaussview its shows small difference in the bond angles of the two structures.

{|border="1"
|-
!Bond Angles/Dihedral Angles
!HF/3-21G
!DFT-B3LYP/6-31G(d)
|-
!C1-C2-C3
|align="right"|124.8°
|align="right"|125.3°
|-
!C2-C3-C4
|align="right"|111.3°
|align="right"|112.7°
|-
!C3-C4-C5
|align="right"|111.3°
|align="right"|112.7°
|-
!C4-C5-C6
|align="right"|124.8°
|align="right"|125.3°
|-
!C1-C2-C3-C4
|align="right"|-114.7°
|align="right"|-118.6°
|-
!C2-C3-C4-C5
|align="right"|-180.0°
|align="right"|-180.0°
|-
!C3-C4-C5-C6
|align="right"|114.7°
|align="right"|118.6°
|}

The bond angles for the DFT method optimised geometry all appear to be equal or larger than those in the hartree fock optimised structure - the greater angles would suggest a destabilisation relative to the most stable 109° (sp3 carbon) and 120° (sp2 carbon) however the larger bond angles will minimise destabilising steric replusion.
There are also small discrepancies between the two optimised structures in the bond lengths - as can be seen in the table below.

{|border="1"
|-
!Bond Length/Angstroms
!HF/3-21G
!DFT-B3LYP/6-31G(d)
!Literature
|-
!C=C
|align="right"|1.32
|align="right"|1.33
|align="right"|1.34
|-
!C(H)-C(H2)
|align="right"|1.51
|align="right"|1.50
|align="right"|1.51
|-
!C(H2)-C(H2)
|align="right"|1.55
|align="right"|1.55
|align="right"|1.54
|-
|}

As can be seen in comparison between each optimised model and the literature it can be seen to show only minor differences with only discrepancies of maximium one degree in bond angle and 0.01 angstroms. It is difficult to compare accuracies to experimental values as certain literature parameters better correlate to one model and some to the other. It is assumed that the higher level basis set gives the more accurate geometry, however in this molecule the two basis sets produce similar geometries thus the HF, 3-21g produces a structure similar in accuracies to the higher level DFT-B31YP, 6-31G(d) method. As the HF, 3-21g requires less computational time, further models of such molecules can be optimised using this basis set and produce relatively accurate geometries.

===='''''g) Frequency Analysis of DFT Optimised Anti:2'''''====

A frequency analysis of the optimised structure (DFT-B31YP, 6-31G(d)) of anti:2 was completed using the following gaussian input code.

# freq b3lyp/6-31g geom=connectivity

The calulation converged - yielding all positive vibrational frequencies. Optimisation changes the molecule until the first derivative of the energy surface equates to zero, therefore a maxima or minima. Vibration calculation takes the second derivative of the energy surface and therefore a positive frequency equates to a energy minimium. Negative frequencies would suggest a incorrect optimisation of the molecule. Therefore the all positive frequencies shows that the geometry has successful converged to a global minimium in energy.

The vibrational analysis also calculates the overall energy of the molecule and combine with the entropy contribution to give the overall gibbs free energy (below 'Sum of electronic and free energies'). These thermodyamic properties can be directly compared to experiment values to confirm further the correct model structure of the molecule. See below relevant section of gaussian output file, all units in Hartree energy.

Sum of electronic and zero-point Energies= -234.469204
Sum of electronic and thermal Energies= -234.461857
Sum of electronic and thermal Enthalpies= -234.460913
Sum of electronic and thermal Free Energies= -234.500777

== '''''Transition State Modelling''''' ==

Unlike geometry optimisation through energy minimisation to achieve a tranisition state the optimation procedure has to converge to a energy maximium of the potential surface. This would mean that through vibrational analysis the optimisation of a tranisition state can be confirmed through negative vibration frequencues known as imaginery frequencies. This section will model the transition states of the cope rearrangement. The rearrangement can go through either one or two transition states: the boat or chair (seen below).

[[Image:ITV1chairandboat.jpg|thumb|250px|centre]]

===='''''Chair Transition State'''''====
a) The first step in the procedure was to model the fragments of the transition state broke apart by the forming and breaking bonds - creating two identical allylic fragments. The allylic fragment was optimised using the Hartree Fock Method and 3-21g basis set (shown previously to give good accuracy for this molecule).

[[Image:ITV1allylfragment.jpg|thumb|250px|Optimised Allylic Fragment|centre]]

b) The chair tranisition state was modelled first using two of the allylic fragments arranged in a chair like orientation with reacting carbons seperated at 2.2 angstroms and then optimised to a transition state (Berney) as well as vibrational analysis using the following Gaussian input code.

# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity

The transition state optimisation was completed using again the Hartree Fock method and 3-21g basis set, the calulation was setup to calculate the force constants once and set allows for more than one imaginary frequency. This calculation yielded the structure you see below.

[[Image:ITV1chairnumber1.jpg|thumb|250px|Chair First Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair1.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The optimised structures shows a reactive carbon carbon seperation of 2.02 angstroms and a imagnery frequency at -818cm-1 corresponding to the bond making or breaking in the cope rearrangement (see Gaussview vibration visualisation picture below).

[[Image:ITV1chair1vibration.jpg|thumb|250px|Chair First Optimisation -818cm-1 Vibration|centre]]

The transition state optimisation method used, reaches the estimated transition state through ascending the potential energy surface starting from the initial structure modelled - if this initial estimate is poor then the tranisition state achieved in the calculation may be inaccurate. Another method of transition state optimisation is achieved through firstly optimising the estimated structure to a minimium energy while fixing the seperation between the reactive centres, followed by optimising to a transition state. This method creates a better inputed structural arrangement for the transition state optimisation.

c+d) The procedure described was carried out on the chair transition state input used prevously but with the reactive carbons seperation fixed at 2.2 anstroms for optimisation to a energy minimium followed by optimisation to a transition state (relevant input below).

# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity

This optimisation yielded the transition state below again with reactive carbon carbon seperation of 2.02 angstroms.

[[Image:ITV1chairnumber2.jpg|thumb|250px|Chair Second Optimisation <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVchair2.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

The new optimised transition state visually shows no difference to the first optimised structure and shows only maxium 0.001 angstrom differences in bond length. The energy calulated for the second optimised structure is -231.61932239 au compared to -231.61932229 au for the first optimisation, so is therefore lower in energy than the first optimisation suggesting the first optimisation was a better representation of the tranisitition state, but the differences are very small and thus could be in line with error in the calculation. Therefore it can be assumed that the initial structure input in the first optimisation was a good estimate.

===='''''Boat Transition State'''''====

The optimisation of the Boat transition state was achieved using the QST2 Method which uses the reactant and product molecule to follow the reaction profile to the transition state. Using the optimised anti:2 structure modelled earlier the reactant and product of the cope rearrangement were modelled (see below).

[[Image:ITV1mirrorthingy.jpg|thumb|350px|Reactant and Product of Cope Rearrangement|centre]]

The reactant and product models was then optimised to a transition state using the following Gaussian input code.

# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity

The calculation failed to converge to a transition state, the outputed structure more resembles the chair transition state (see below). It appears that the optimisation method did not rotate any the bonds that may lead to the boat transition state therefore it can assumed the start structure is two far away from the transition state structure.

[[Image:ITV1failure.jpg|thumb|350px|Failed Boat Transition State Optimisation|centre]]

The conformation of the input reactant and product for the QST2 method was altered such that the central C-C-C-C dihedral angles were changed for 180° to 0° and the inside C-C-C bond angle was reduce to 100° from around 110°. The new input arrangements can be seen below.

[[Image:ITV1mirrorthingy2.jpg|thumb|350px|Modified Reactant and Product of Cope Rearrangement|centre]]

These new arrangements were then optimised again using the QST2 method and the following boat transition state was achieved. The reactive carbon seperation is 2.14 angstroms (mucg larger than in the chair 2.02 angstroms), a imagnery frequency was seen at -840cm-1 again corresponding to the bond making and breaking of the cope arrangement (see below).

[[Image:ITV1boat.jpg|thumb|250px|Boat Transition State <jmol>
<jmolAppletButton>
<uploadedFileContents>ITVboat.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>|centre]]

[[Image:ITV1boatvib.jpg|thumb|350px|Boat Transition State Imaginery Frequency|centre]]

===='''''Chair and Boat IRC'''''====

Both that of the Chair and Boat transition state were successfully modelled, knowledge of the reactant and product geometries is still unknown. The IRC calculation (Intrinsic Reaction Co-ordinates) can be used to find out which reactant geometry leads to each transition state, the calulation involves making small changes in the transition state geometry to minimise energy until a energy minima is achieved (i.e the reactant). As mentioned previously the reaction is symmetrical and therefore the calculation need only be run in a single direction to achieve the product and reactant geometry.

The IRC calulcation was firstly completed on the Chair transition state with 50 iterations and calulating the force constants once.

# irc=(forward,maxpoints=50,calccfc) hf/3-21g geom=connectivity

The calculation did not yield a structure that was one of ten most stable structures for the molecule, the calculation was re-run this time calculating the force constants at every step, yielding the structure below with an energy of -231.69167 au (matching in both geometry and energy to the Gauche 2 arrangement in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjk.jpg|thumb|350px|IRC Output from Chair Transition State (gauche2)|centre]]

This postulates that the gauche 2 arrangement passes through a chair transition state in the Cope Rearrangement.

The same calculation was applied to the Boat transition state giving the below structure, this arrangement matching very well to the gauche 3 geometry, with an energy of -231.6919 au which is closest to the gauche 3 energy given in [[Mod:phys3#Appendix 1|Appendix 1]].

[[Image:ITV1jkjjjhk.jpg|thumb|350px|IRC Output from Boat Transition State (gauche3)|centre]]

This postulates that the gauche 3 arrangement passes through a boat transition state in the Cope Rearrangement.

File:ITV1jkjjjhk.jpg

2010-03-25T19:30:31Z

Tb607:

Rep:ITV1

2010-03-25T17:17:20Z

Tb607: /* '''''Boat Transition State''''' */

File:ITV1mirrorthingy.jpg

2010-03-25T17:13:45Z

Tb607: