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#1 2021-03-07 16:04:17
- MaxParadiz
- Member
- Registered: 2019-09-01
- Posts: 22
S1/T2 MECP optimizations not converging
Hello,
I have installed OpenMolcas in a new machine and I have been having problems calculating S1/T2 crossings. In the new machine the structures appear to move in a rather random way towards twisted and
The differences that I think might be of most importance is that the old machine used GCC 7.5 to compile OpenMolcas 19, and the current machine used GCC 10.2 to compile OpenMolcas 20 and 21. I have had issues compiling OpenMolcas 19 in the new machine for testing, and I think it may be due to the changes made to GCC10. Both are serial installations with OpenBLAS.
I have tried the adapted test 836 found here in the two machines.
In the old machine the optimization goes fine, but in the new machine the carbon atoms dissociate after a few iterations.
Here are the first and last iterations of the calculation performed in the new machine:
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 21.02
OPENMOLCASO
OPE tag: 441-g9f7975981
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.18 *
* build 7a16d2f9e823a0c2ad601740b42a4b0e *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: archmax (Linux)
C Compiler ID: GNU
C flags: -std=gnu99 -fopenmp
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
---------------------------------------------------
|
| Project: Molcas21
| Submitted from: /home/max/Sandbox/S-T-Crossing
| Scratch area: /tmp/Molcas21
| Save outputs to: /home/max/Sandbox/S-T-Crossing
| Molcas: /home/max/.local/opt/OpenMolcas
|
| Scratch area is empty
|
| MOLCAS_DRIVER = /home/max/.local/bin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /home/max/.local/git/OpenMolcas
| MOLCAS_STRUCTURE = 0
|
---------------------------------------------------
++ --------- Input file ---------
&GATEWAY
Coord= 8
C 1.878940 0.124540 -0.006680
C 0.615900 -0.407680 0.011410
C -0.555830 0.389670 0.010420
O -1.755660 -0.097940 -0.007150
H 2.223170 0.778990 0.774360
H 2.573770 -0.086690 -0.796700
H -0.467390 1.463440 -0.020470
H 0.469610 -1.473830 -0.003700
Basis=6-31G**
Group=NoSym
Constraints
a = EDiff
Value
a = 0.0
End of constraints
>>> COPY $Project.RunFile $Project.Singlet.RunFile
>>> COPY $Project.RunFile $Project.Triplet.RunFile
>>> DO WHILE
>>> EXPORT SubProject = .Singlet
&SEWARD
>>> IF (ITER == 1)
&SCF
&RASSCF
Alter = 1
1 13 14
Charge = 0
NActEl = 2
RAS2 = 4
CIRoot = 2 2 1
>>> END IF
&RASSCF
Charge = 0
NActEl = 2
RAS2 = 4
CIRoot = 2 2 1
&ALASKA
>>> EXPORT SubProject = .Triplet
&SEWARD
&RASSCF
Spin = 3
Charge = 0
NActEl = 2
RAS2 = 4
CIRoot = 2 2 1
&ALASKA
>>> COPY $Project.Singlet.RunFile $Project.RunFile2
>>> COPY $Project.Triplet.RunFile $Project.RunFile
>>> EXPORT SubProject =
&SLAPAF
>>> COPY $Project.RunFile2 $Project.Singlet.RunFile
>>> COPY $Project.RunFile $Project.Triplet.RunFile
>>> END DO
-- ----------------------------------
--- Start Module: gateway at Sun Mar 7 12:26:14 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804731
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label: C.6-31G**.........
Electronic valence basis set:
------------------
Associated Effective Charge 6.000000 au
Associated Actual Charge 6.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 4 2 X
d 1 1 X
Basis set label: O.6-31G**.........
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 10 3 X
p 4 2 X
d 1 1 X
Basis set label: H.6-31G**.........
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 4 2 X
p 1 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 C1 3.550682 0.235346 -0.012623 1.878940 0.124540 -0.006680
2 C2 1.163882 -0.770404 0.021562 0.615900 -0.407680 0.011410
3 C3 -1.050366 0.736370 0.019691 -0.555830 0.389670 0.010420
4 O4 -3.317717 -0.185080 -0.013512 -1.755660 -0.097940 -0.007150
5 H5 4.201182 1.472078 1.463328 2.223170 0.778990 0.774360
6 H6 4.863720 -0.163820 -1.505545 2.573770 -0.086690 -0.796700
7 H7 -0.883239 2.765501 -0.038683 -0.467390 1.463440 -0.020470
8 H8 0.887434 -2.785135 -0.006992 0.469610 -1.473830 -0.003700
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 C1 2 C2 3 C3 4 O4 5 H5 6 H6
1 C1 0.000000
2 C2 2.590273 0.000000
3 C3 4.628360 2.678295 0.000000
4 O4 6.881254 4.519797 2.447662 0.000000
5 H5 2.032508 4.041362 5.495828 7.839711 0.000000
6 H6 2.027861 4.048308 6.173582 8.316401 3.453886 0.000000
7 H7 5.105097 4.086191 2.036839 3.825342 5.457135 6.615146
8 H8 4.026938 2.033810 4.019550 4.944049 5.591657 4.992775
7 H7 8 H8
7 H7 0.000000
8 H8 5.826306 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 C1 2 C2 3 C3 4 O4 5 H5 6 H6
1 C1 0.000000
2 C2 1.370713 0.000000
3 C3 2.449223 1.417293 0.000000
4 O4 3.641403 2.391773 1.295247 0.000000
5 H5 1.075557 2.138597 2.908267 4.148596 0.000000
6 H6 1.073098 2.142272 3.266919 4.400850 1.827718 0.000000
7 H7 2.701501 2.162319 1.077849 2.024284 2.887791 3.500584
8 H8 2.130964 1.076246 2.127054 2.616278 2.958978 2.642063
7 H7 8 H8
7 H7 0.000000
8 H8 3.083149 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 C1 5 H5 121.44
2 C2 1 C1 6 H6 122.00
5 H5 1 C1 6 H6 116.56
1 C1 2 C2 3 C3 122.91
1 C1 2 C2 8 H8 120.64
3 C3 2 C2 8 H8 116.42
2 C2 3 C3 4 O4 123.65
2 C2 3 C3 7 H7 119.51
4 O4 3 C3 7 H7 116.79
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 C1 2 C2 8 H8 121.44 120.64 -122.15
6 H6 1 C1 2 C2 8 H8 122.00 120.64 57.93
3 C3 2 C2 1 C1 5 H5 122.91 121.44 59.77
3 C3 2 C2 1 C1 6 H6 122.91 122.00 -120.15
1 C1 2 C2 3 C3 4 O4 122.91 123.65 178.17
1 C1 2 C2 3 C3 7 H7 122.91 119.51 0.94
4 O4 3 C3 2 C2 8 H8 123.65 116.42 0.01
7 H7 3 C3 2 C2 8 H8 119.51 116.42 -177.22
--
Nuclear Potential Energy 101.65353582 au
--- Stop Module: gateway at Sun Mar 7 12:26:14 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> EXPORT SubProject = .Singlet
--- Start Module: seward at Sun Mar 7 12:26:14 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804756
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around ( 0.0008 0.0135 0.0007 )
Velocity quadrupole around ( 0.0008 0.0135 0.0007 )
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 101.65353582 au
Basis set specifications :
Symmetry species a
Basis functions 80
Input file to MOLDEN was generated!
--- Stop Module: seward at Sun Mar 7 12:26:17 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.GssOrb Molcas21.Singlet.guessorb.h5 Molcas21.Singlet.guessorb.molden xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 3 seconds ---
>>> IF (ITER == 1)
*** symbolic link created: INPORB -> Molcas21.Singlet.GssOrb
--- Start Module: scf at Sun Mar 7 12:26:17 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804807
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Integrals generated by Gateway/Seward, Sun Mar 7 12:26:14 2021
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 1.87894000 0.12454000 -0.00668000
2 C2 0.61590000 -0.40768000 0.01141000
3 C3 -0.55583000 0.38967000 0.01042000
4 O4 -1.75566000 -0.09794000 -0.00715000
5 H5 2.22317000 0.77899000 0.77436000
6 H6 2.57377000 -0.08669000 -0.79670000
7 H7 -0.46739000 1.46344000 -0.02047000
8 H8 0.46961000 -1.47383000 -0.00370000
-----------------------------------------------------
Nuclear repulsion energy = 101.65353582
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 15
Secondary orbitals 65
Deleted orbitals 0
Total number of orbitals 80
Number of basis functions 80
--
Molecular charge 0.000
++ Optimization specifications:
----------------------------
SCF Algorithm: Conventional
Minimized density differences are used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Input vectors read from INPORB
Orbital file label: *Guess orbitals
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
1 -190.039593427 -457.366141235 165.673011985 0.00E+00 0.59E+00* 0.19E+00* 0.60E+01 0.17E+03 None 0.
2 -190.112000864 -459.416322480 167.650785794 -0.72E-01* 0.26E+00* 0.10E+00* 0.33E+01 0.17E+03 EDIIS 0.
3 -190.623352558 -460.944792990 168.667904609 -0.51E+00* 0.27E+00* 0.58E-01* 0.93E+00 0.17E+03 EDIIS 0.
4 -190.640317871 -459.494963227 167.201109534 -0.17E-01* 0.94E-01* 0.44E-01* 0.52E+00 0.17E+03 EDIIS 0.
5 -190.674218685 -460.245362442 167.917607935 -0.34E-01* 0.46E-01* 0.11E-01* 0.17E+00 0.17E+03 c2DIIS 0.
6 -190.677739291 -460.077926036 167.746650923 -0.35E-02* 0.28E-01* 0.79E-02* 0.68E-01 0.17E+03 QNRc2DIIS 0.
7 -190.678557322 -460.153687519 167.821594375 -0.82E-03* 0.20E-01* 0.53E-02* 0.31E-01 0.17E+03 QNRc2DIIS 0.
8 -190.679205779 -460.112668641 167.779927039 -0.65E-03* 0.20E-01* 0.21E-02* 0.93E-02 0.17E+03 QNRc2DIIS 0.
9 -190.679391581 -460.093213445 167.760286042 -0.19E-03* 0.62E-02* 0.95E-03* 0.63E-02 0.17E+03 QNRc2DIIS 0.
10 -190.679413287 -460.090513027 167.757563918 -0.22E-04* 0.12E-02* 0.20E-03* 0.51E-02 0.17E+03 QNRc2DIIS 0.
11 -190.679414418 -460.090944744 167.757994503 -0.11E-05* 0.46E-03* 0.11E-03 0.22E-02 0.17E+03 QNRc2DIIS 0.
12 -190.679414715 -460.091765863 167.758815325 -0.30E-06* 0.24E-03* 0.26E-04 0.74E-03 0.17E+03 QNRc2DIIS 0.
13 -190.679414763 -460.091155578 167.758204992 -0.48E-07* 0.92E-04* 0.15E-04 0.36E-03 0.17E+03 QNRc2DIIS 0.
14 -190.679414772 -460.091379552 167.758428958 -0.90E-08* 0.52E-04* 0.68E-05 0.19E-03 0.17E+03 QNRc2DIIS 0.
15 -190.679414775 -460.091470758 167.758520161 -0.25E-08* 0.14E-04 0.23E-05 0.82E-04 0.17E+03 QNRc2DIIS 0.
16 -190.679414775 -460.091413315 167.758462718 -0.21E-09 0.70E-05 0.90E-06 0.33E-04 0.17E+03 QNRc2DIIS 0.
Convergence after 16 Macro Iterations
--
*****************************************************************************************************************************
* *
* SCF/KS-DFT Program, Final results *
* *
* *
* *
* Final Results *
* *
*****************************************************************************************************************************
:: Total SCF energy -190.6794147748
One-electron energy -460.0914133150
Two-electron energy 167.7584627177
Nuclear repulsion energy 101.6535358224
Kinetic energy (interpolated) 190.1643685855
Virial theorem 1.0027084264
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000064136
Max non-diagonal Fock matrix element 0.0000006648
All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
++ Molecular orbitals:
-------------------
Title: SCF orbitals
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -20.5474 -11.3315 -11.2943 -11.2597 -1.3242 -1.0905 -0.9057 -0.7857 -0.6654 -0.6545
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s 0.0000 -0.0000 0.9955 -0.0196 -0.0063 -0.1373 -0.1349 -0.0446 0.0080 0.0002
2 C1 2s 0.0000 -0.0003 0.0271 -0.0006 0.0146 0.2667 0.2664 0.0890 -0.0139 0.0002
3 C1 *s -0.0001 0.0003 -0.0110 0.0039 0.0050 0.1919 0.2487 0.1086 -0.0273 0.0100
4 C1 2px -0.0000 0.0001 -0.0000 0.0002 -0.0090 -0.0945 0.0667 0.1166 -0.3000 0.1581
5 C1 *px 0.0001 -0.0003 0.0006 -0.0020 0.0038 -0.0069 0.0229 0.0337 -0.1172 0.0669
6 C1 2py -0.0000 -0.0001 0.0000 0.0001 -0.0012 -0.0328 0.0055 0.1051 -0.1558 -0.1623
7 C1 *py 0.0000 0.0000 0.0002 -0.0005 -0.0027 -0.0006 0.0035 0.0324 -0.0605 -0.0785
8 C1 2pz 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0021 -0.0061 0.0232 -0.0245 -0.2873
9 C1 *pz -0.0000 0.0001 -0.0001 0.0001 -0.0022 0.0002 -0.0003 0.0031 -0.0105 -0.1267
10 C1 *200 0.0000 0.0000 -0.0008 -0.0002 0.0005 0.0065 -0.0011 -0.0021 0.0060 0.0006
11 C1 *110 0.0000 0.0000 0.0003 -0.0002 0.0003 0.0093 0.0045 -0.0053 0.0078 -0.0069
12 C1 *101 0.0000 0.0000 -0.0002 0.0001 -0.0001 -0.0017 -0.0047 -0.0009 0.0028 -0.0130
13 C1 *020 0.0000 -0.0000 -0.0012 -0.0002 -0.0002 -0.0041 -0.0020 -0.0012 -0.0011 -0.0020
14 C1 *011 -0.0000 -0.0000 0.0004 -0.0001 -0.0001 0.0035 0.0093 0.0082 -0.0110 -0.0030
15 C1 *002 0.0000 -0.0001 -0.0010 -0.0000 0.0002 -0.0029 0.0010 0.0031 -0.0068 0.0020
16 C2 1s 0.0000 0.0066 0.0191 0.9954 -0.0269 -0.1574 0.0563 0.0944 -0.0240 0.0083
17 C2 2s 0.0000 0.0002 0.0005 0.0278 0.0512 0.3000 -0.1136 -0.1851 0.0472 -0.0181
18 C2 *s -0.0001 0.0032 0.0018 -0.0132 0.0308 0.2267 -0.0944 -0.2139 0.0236 -0.0098
19 C2 2px 0.0000 0.0002 -0.0002 0.0001 -0.0309 0.0496 0.2130 -0.0177 0.3082 0.0049
20 C2 *px 0.0001 -0.0010 0.0017 -0.0003 -0.0097 0.0070 0.0433 -0.0073 0.0903 -0.0050
21 C2 2py 0.0000 -0.0002 -0.0000 0.0003 0.0155 0.0648 -0.0328 0.1647 0.0373 -0.2018
22 C2 *py -0.0001 0.0016 -0.0004 -0.0016 -0.0038 0.0141 0.0048 0.0503 0.0067 -0.0874
23 C2 2pz -0.0000 0.0001 -0.0000 -0.0000 0.0005 -0.0008 -0.0049 0.0100 -0.0148 -0.0860
24 C2 *pz 0.0000 -0.0001 0.0001 0.0000 0.0008 0.0001 -0.0012 0.0060 -0.0054 -0.0351
25 C2 *200 -0.0000 -0.0003 -0.0002 -0.0008 0.0041 0.0074 0.0008 0.0005 -0.0002 -0.0015
26 C2 *110 -0.0000 0.0002 -0.0001 0.0000 -0.0040 0.0023 0.0170 -0.0059 0.0135 -0.0005
27 C2 *101 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0012 -0.0006 0.0004 -0.0054
28 C2 *020 0.0000 -0.0003 -0.0002 -0.0010 -0.0002 0.0013 -0.0040 -0.0030 -0.0007 0.0024
29 C2 *011 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0009 -0.0017 -0.0008 -0.0023 -0.0037
30 C2 *002 -0.0000 -0.0001 -0.0001 -0.0014 -0.0014 -0.0074 0.0026 0.0038 -0.0008 0.0003
31 C3 1s -0.0000 0.9958 -0.0002 -0.0071 -0.1085 -0.0558 0.1144 -0.0925 0.0267 -0.0266
32 C3 2s 0.0005 0.0262 -0.0003 -0.0002 0.2094 0.1170 -0.2413 0.1955 -0.0661 0.0589
33 C3 *s 0.0001 -0.0088 0.0008 0.0042 0.0713 0.0649 -0.1898 0.1826 -0.0325 0.0494
34 C3 2px -0.0002 -0.0001 -0.0000 -0.0001 -0.1272 0.1367 -0.1518 -0.0106 -0.0415 -0.1481
35 C3 *px 0.0003 -0.0028 0.0017 0.0015 0.0181 0.0177 -0.0556 0.0304 -0.0103 -0.0192
36 C3 2py -0.0000 -0.0002 -0.0000 0.0001 -0.0631 -0.0223 0.0082 0.2186 0.2765 0.0741
37 C3 *py 0.0001 -0.0005 0.0001 -0.0006 0.0148 0.0045 -0.0170 0.0755 0.0969 0.0425
38 C3 2pz -0.0000 -0.0002 0.0000 0.0000 -0.0037 0.0020 -0.0030 -0.0042 -0.0122 -0.0367
39 C3 *pz -0.0000 0.0001 -0.0001 -0.0000 -0.0004 0.0001 -0.0028 -0.0012 -0.0076 -0.0194
40 C3 *200 -0.0003 -0.0005 0.0000 -0.0003 0.0128 0.0020 0.0012 -0.0032 -0.0007 -0.0030
41 C3 *110 -0.0002 0.0001 -0.0001 0.0002 0.0160 -0.0132 0.0130 0.0053 0.0027 0.0058
42 C3 *101 -0.0000 0.0000 -0.0000 0.0000 0.0009 0.0002 -0.0010 -0.0000 -0.0008 -0.0020
43 C3 *020 -0.0000 -0.0008 -0.0000 -0.0003 -0.0050 0.0018 -0.0046 0.0044 0.0015 0.0030
44 C3 *011 0.0000 -0.0000 -0.0000 -0.0000 0.0007 -0.0005 0.0007 -0.0013 -0.0007 0.0019
45 C3 *002 -0.0000 -0.0014 -0.0001 -0.0001 -0.0082 -0.0026 0.0053 -0.0042 0.0008 -0.0015
46 O4 1s 0.9948 -0.0002 -0.0001 0.0000 -0.1945 0.0486 -0.0651 0.0409 -0.0282 0.0357
47 O4 2s 0.0208 0.0005 -0.0003 -0.0000 0.4329 -0.1100 0.1520 -0.0971 0.0618 -0.0819
48 O4 *s 0.0038 -0.0016 0.0017 -0.0001 0.4189 -0.1187 0.1752 -0.1190 0.1176 -0.1326
49 O4 2px 0.0013 0.0002 -0.0000 0.0000 0.1070 0.0075 -0.0706 0.0541 -0.1818 0.1300
50 O4 *px -0.0003 -0.0011 0.0004 -0.0001 0.0548 0.0030 -0.0390 0.0342 -0.1040 0.0770
51 O4 2py 0.0005 0.0001 -0.0000 0.0000 0.0419 -0.0093 -0.0097 0.1177 0.1226 0.1201
52 O4 *py -0.0001 -0.0007 0.0003 0.0001 0.0201 -0.0037 -0.0061 0.0620 0.0738 0.0699
53 O4 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0026 -0.0007 0.0005 -0.0005 -0.0127 -0.0147
54 O4 *pz 0.0000 -0.0000 0.0001 0.0000 0.0012 -0.0004 0.0014 -0.0001 -0.0063 -0.0081
55 O4 *200 -0.0022 -0.0001 -0.0001 0.0001 0.0093 0.0002 -0.0032 0.0009 -0.0096 0.0043
56 O4 *110 -0.0000 -0.0002 0.0000 0.0000 0.0081 -0.0009 -0.0023 0.0094 0.0044 0.0096
57 O4 *101 0.0000 -0.0000 0.0000 0.0000 0.0004 -0.0002 0.0003 -0.0001 -0.0006 -0.0015
58 O4 *020 -0.0021 0.0000 -0.0001 0.0000 0.0000 -0.0009 0.0019 0.0011 0.0041 0.0011
59 O4 *011 -0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0002 -0.0001 -0.0004
60 O4 *002 -0.0023 0.0002 -0.0001 -0.0000 -0.0015 0.0001 0.0011 -0.0012 0.0005 -0.0012
61 H5 1s 0.0000 -0.0001 -0.0002 -0.0001 0.0032 0.0756 0.1191 0.1045 -0.1340 -0.1566
62 H5 *s -0.0000 -0.0000 0.0021 0.0002 0.0011 0.0139 0.0458 0.0596 -0.0927 -0.1063
63 H5 *px -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0035 -0.0027 -0.0016 -0.0012 0.0057
64 H5 *py 0.0000 -0.0000 0.0002 -0.0001 -0.0001 -0.0048 -0.0060 -0.0033 0.0035 0.0048
65 H5 *pz 0.0000 -0.0000 0.0002 -0.0001 -0.0002 -0.0056 -0.0079 -0.0060 0.0068 0.0049
66 H6 1s 0.0000 0.0000 -0.0003 -0.0001 0.0018 0.0729 0.1318 0.0607 -0.0964 0.2105
67 H6 *s -0.0000 0.0001 0.0020 0.0004 -0.0023 0.0133 0.0521 0.0300 -0.0669 0.1433
68 H6 *px -0.0000 -0.0000 0.0001 -0.0001 -0.0002 -0.0056 -0.0067 -0.0015 -0.0000 -0.0075
69 H6 *py -0.0000 0.0000 -0.0001 0.0000 0.0001 0.0009 0.0019 0.0022 -0.0034 0.0009
70 H6 *pz -0.0000 0.0000 -0.0002 0.0001 -0.0001 0.0054 0.0088 0.0039 -0.0053 0.0078
71 H7 1s -0.0001 -0.0002 -0.0002 -0.0000 0.0368 0.0352 -0.0956 0.1955 0.1227 0.0647
72 H7 *s -0.0001 0.0022 0.0001 -0.0003 -0.0036 0.0047 -0.0279 0.1008 0.0851 0.0369
73 H7 *px 0.0001 0.0002 -0.0001 -0.0000 -0.0020 0.0011 -0.0008 -0.0002 -0.0007 -0.0024
74 H7 *py 0.0000 0.0002 -0.0000 -0.0001 -0.0061 -0.0033 0.0081 -0.0134 -0.0064 -0.0035
75 H7 *pz 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0001 -0.0002 0.0005 0.0002 -0.0005
76 H8 1s -0.0000 0.0001 -0.0001 -0.0002 0.0116 0.0779 -0.0422 -0.1664 -0.0198 0.1100
77 H8 *s -0.0000 0.0005 -0.0001 0.0016 -0.0012 0.0151 -0.0086 -0.0844 -0.0147 0.0663
78 H8 *px -0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0017 0.0018 -0.0021 0.0048 0.0019
79 H8 *py -0.0000 0.0001 0.0001 -0.0002 0.0017 0.0082 -0.0039 -0.0120 -0.0013 0.0056
80 H8 *pz -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0002 0.0002 -0.0003 -0.0016
Orbital 11 12 13 14 15 16 17 18 19 20
Energy -0.6016 -0.5686 -0.4957 -0.4247 -0.3378 0.0326 0.2016 0.2512 0.2725 0.3106
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1 C1 1s 0.0012 0.0209 -0.0000 0.0075 0.0003 0.0018 0.0239 0.1233 -0.0011 -0.0316
2 C1 2s -0.0008 -0.0491 0.0012 -0.0122 -0.0057 -0.0022 -0.0065 -0.1478 -0.0054 0.0296
3 C1 *s -0.0045 -0.0404 -0.0058 -0.0986 0.0439 0.0130 -0.4441 -2.1393 -0.0307 0.2223
4 C1 2px -0.0146 0.2082 0.0372 0.0383 -0.1182 -0.1190 0.0111 -0.1657 -0.0152 -0.0201
5 C1 *px -0.0123 0.0779 0.0279 0.0621 -0.1196 -0.2234 -0.0181 -0.6819 0.0058 -0.0283
6 C1 2py 0.0572 0.0865 -0.0976 0.0499 0.2775 0.2637 -0.1169 -0.0514 0.0812 -0.0060
7 C1 *py 0.0390 0.0458 -0.0710 0.0354 0.2383 0.4045 -0.3947 -0.1816 0.0226 -0.0305
8 C1 2pz 0.2486 0.0517 -0.0268 -0.0336 -0.1208 -0.2029 -0.0373 0.0312 0.0834 0.1425
9 C1 *pz 0.1336 0.0344 -0.0065 -0.0290 -0.1600 -0.2652 -0.1493 0.1492 0.4010 0.5889
10 C1 *200 -0.0066 -0.0057 0.0009 0.0005 -0.0002 0.0008 0.0007 0.0020 0.0022 -0.0031
11 C1 *110 0.0117 -0.0013 -0.0016 -0.0047 0.0007 -0.0005 0.0043 -0.0052 -0.0070 -0.0159
12 C1 *101 0.0064 -0.0003 -0.0130 -0.0003 0.0281 -0.0141 0.0222 -0.0046 0.0021 0.0040
13 C1 *020 0.0064 0.0036 -0.0010 -0.0017 0.0005 0.0002 0.0033 0.0026 -0.0011 -0.0034
14 C1 *011 0.0030 0.0057 -0.0047 0.0006 0.0115 -0.0043 0.0151 -0.0036 0.0026 0.0011
15 C1 *002 0.0004 0.0035 0.0001 0.0009 -0.0007 0.0003 0.0018 0.0029 -0.0019 -0.0036
16 C2 1s -0.0040 -0.0069 0.0018 -0.0325 -0.0001 0.0023 -0.0028 -0.0082 0.0692 0.0458
17 C2 2s 0.0072 0.0108 -0.0029 0.0611 -0.0021 0.0014 -0.0037 -0.0059 -0.0852 -0.0435
18 C2 *s 0.0116 0.0326 -0.0043 0.2563 -0.0178 -0.1072 0.0724 -0.1597 -1.1186 -0.9293
19 C2 2px 0.0891 -0.1618 0.0028 -0.1521 0.0090 0.0177 0.0203 0.0348 0.0642 -0.0875
20 C2 *px 0.0542 -0.0469 0.0019 -0.0370 -0.0405 0.0091 -0.0193 0.2409 0.1916 0.0751
21 C2 2py -0.2533 -0.2177 0.0196 0.0887 -0.0419 -0.0264 -0.0152 0.0441 0.1649 0.1697
22 C2 *py -0.1570 -0.1097 0.0146 0.1184 -0.0302 -0.0903 0.0048 0.0870 0.6179 1.0178
23 C2 2pz 0.0811 0.0127 0.1499 -0.0031 -0.3433 0.2291 -0.2558 0.0452 -0.0362 -0.0743
24 C2 *pz 0.0351 0.0017 0.1041 -0.0023 -0.3232 0.3147 -0.4837 0.0331 -0.1729 -0.3145
25 C2 *200 -0.0034 -0.0098 0.0024 0.0011 -0.0091 -0.0083 0.0024 -0.0074 -0.0076 0.0055
26 C2 *110 0.0109 -0.0061 -0.0056 -0.0049 0.0173 0.0158 -0.0082 0.0003 -0.0041 0.0104
27 C2 *101 0.0081 0.0021 -0.0087 -0.0033 -0.0093 -0.0214 -0.0203 0.0044 0.0015 0.0041
28 C2 *020 0.0047 0.0108 -0.0027 -0.0012 0.0097 0.0088 -0.0047 -0.0027 0.0101 -0.0042
29 C2 *011 0.0061 0.0032 0.0075 -0.0000 -0.0106 0.0050 0.0167 0.0029 0.0042 0.0062
30 C2 *002 -0.0001 -0.0003 0.0001 -0.0007 0.0001 0.0008 0.0002 0.0033 0.0008 0.0004
31 C3 1s -0.0055 0.0179 -0.0053 0.0041 0.0192 0.0231 -0.0161 0.0158 -0.0625 0.0697
32 C3 2s 0.0160 -0.0507 0.0117 0.0038 -0.0470 -0.0546 0.0297 -0.0465 0.0699 -0.0786
33 C3 *s 0.0295 0.0179 0.0191 -0.0588 -0.1186 -0.1051 0.1140 -0.0909 1.0422 -1.2946
34 C3 2px -0.2682 0.1945 0.0329 0.0457 -0.0651 -0.0711 0.0166 -0.0127 0.0669 0.0036
35 C3 *px -0.0530 0.0455 0.0066 -0.0781 -0.0038 0.0288 -0.0162 0.1287 0.2112 -0.3652
36 C3 2py 0.0597 0.2151 0.0135 -0.1485 0.0336 0.0289 -0.0024 -0.0182 0.1969 -0.2227
37 C3 *py 0.0272 0.0737 0.0047 -0.0247 0.0327 -0.0116 0.0577 -0.1971 0.6138 -1.0876
38 C3 2pz 0.0334 0.0024 0.3164 0.0297 0.0001 0.1989 0.3724 -0.0955 0.0328 0.0788
39 C3 *pz 0.0207 0.0034 0.2145 0.0220 0.0288 0.2079 0.6811 -0.1094 0.0786 0.2091
40 C3 *200 0.0013 -0.0116 -0.0002 0.0189 0.0002 0.0017 -0.0035 0.0037 0.0046 0.0113
41 C3 *110 0.0101 -0.0152 -0.0004 -0.0326 0.0049 0.0048 -0.0014 0.0018 0.0120 0.0023
42 C3 *101 0.0012 0.0005 -0.0182 -0.0005 -0.0314 0.0271 0.0103 0.0004 0.0001 -0.0002
43 C3 *020 0.0005 0.0112 0.0010 -0.0189 0.0006 -0.0003 0.0003 -0.0057 -0.0074 -0.0014
44 C3 *011 -0.0021 -0.0013 -0.0154 -0.0005 0.0009 -0.0032 0.0190 -0.0022 0.0035 0.0084
45 C3 *002 -0.0015 0.0018 -0.0010 0.0008 -0.0007 -0.0011 0.0007 -0.0009 -0.0030 -0.0006
46 O4 1s 0.0416 -0.0416 -0.0033 0.0004 -0.0019 -0.0034 0.0027 -0.0072 -0.0068 0.0061
47 O4 2s -0.0903 0.0905 0.0076 0.0091 -0.0014 0.0027 -0.0055 0.0164 0.0006 0.0203
48 O4 *s -0.1844 0.1932 0.0161 -0.0454 0.0376 0.0475 -0.0224 0.0680 0.1204 -0.2546
49 O4 2px 0.2041 -0.3739 -0.0221 -0.2026 0.0296 0.0435 -0.0088 0.0320 0.0209 0.0280
50 O4 *px 0.1166 -0.2330 -0.0151 -0.1680 0.0336 0.0496 -0.0071 0.0361 0.0705 -0.0815
51 O4 2py 0.2035 -0.0476 -0.0395 0.5533 -0.0094 -0.0065 -0.0135 0.0141 -0.0076 0.0844
52 O4 *py 0.1252 -0.0289 -0.0278 0.4206 -0.0064 0.0015 -0.0215 0.0524 -0.0811 0.1548
53 O4 2pz 0.0424 -0.0179 0.4288 0.0127 0.2689 -0.2328 -0.2599 0.0578 -0.0189 -0.0400
54 O4 *pz 0.0280 -0.0123 0.3137 0.0091 0.2318 -0.2567 -0.3816 0.0717 -0.0347 -0.0822
55 O4 *200 0.0065 -0.0147 -0.0015 -0.0054 -0.0007 -0.0009 0.0012 0.0001 -0.0031 0.0002
56 O4 *110 0.0143 -0.0078 -0.0020 0.0158 0.0010 0.0015 -0.0004 0.0029 0.0017 -0.0062
57 O4 *101 0.0034 -0.0009 0.0318 0.0018 0.0143 -0.0031 0.0008 -0.0023 -0.0004 -0.0001
58 O4 *020 0.0029 0.0030 -0.0001 0.0087 -0.0009 -0.0003 -0.0006 0.0008 -0.0032 0.0088
59 O4 *011 0.0015 -0.0005 0.0125 0.0012 0.0064 -0.0030 0.0037 -0.0013 0.0011 0.0021
60 O4 *002 -0.0009 0.0018 0.0006 0.0019 -0.0012 -0.0014 0.0005 -0.0002 -0.0022 0.0046
61 H5 1s 0.1362 0.0828 -0.0563 0.0029 0.0711 -0.0470 0.0633 0.0099 0.0070 -0.0247
62 H5 *s 0.0980 0.0702 -0.0518 0.0003 0.1154 -0.0825 0.7798 1.2693 -0.4633 -0.7341
63 H5 *px -0.0029 0.0016 0.0010 0.0001 -0.0022 -0.0049 0.0028 -0.0049 -0.0005 -0.0043
64 H5 *py -0.0051 -0.0020 -0.0002 0.0004 0.0057 0.0098 -0.0025 -0.0017 0.0007 -0.0031
65 H5 *pz -0.0033 -0.0032 0.0022 -0.0008 -0.0052 -0.0055 0.0005 0.0004 0.0006 0.0022
66 H6 1s -0.1328 0.0278 0.0552 0.0229 -0.0728 0.0454 -0.0431 0.0383 -0.0069 -0.0053
67 H6 *s -0.0904 0.0327 0.0533 0.0164 -0.1215 0.1319 -0.1699 1.6705 0.4121 0.4203
68 H6 *px 0.0057 0.0018 -0.0006 -0.0008 -0.0022 -0.0036 -0.0032 -0.0038 -0.0000 -0.0018
69 H6 *py -0.0017 0.0015 -0.0011 0.0013 0.0054 0.0099 -0.0053 -0.0011 0.0003 -0.0046
70 H6 *pz -0.0033 0.0025 0.0019 0.0001 -0.0051 -0.0054 0.0009 0.0007 0.0016 0.0052
71 H7 1s 0.0299 0.1317 0.0123 -0.1576 0.0052 -0.0014 -0.0055 -0.0215 -0.0343 -0.0060
72 H7 *s 0.0183 0.1191 0.0094 -0.1880 0.0349 0.0902 -0.1026 0.2441 -1.4571 1.8047
73 H7 *px -0.0036 0.0028 0.0003 0.0007 0.0001 -0.0001 -0.0008 0.0011 0.0046 0.0042
74 H7 *py -0.0008 -0.0057 -0.0005 0.0044 0.0000 0.0001 0.0006 -0.0024 0.0014 -0.0043
75 H7 *pz 0.0007 0.0004 0.0056 0.0002 -0.0006 0.0064 0.0179 -0.0034 0.0023 0.0047
76 H8 1s 0.1526 0.1668 -0.0240 -0.0184 0.0697 0.0649 -0.0271 -0.0150 0.0500 -0.0074
77 H8 *s 0.0845 0.1318 -0.0196 -0.0383 0.0920 0.1209 -0.1373 0.1508 1.5106 1.3968
78 H8 *px 0.0029 -0.0001 0.0002 -0.0011 -0.0007 -0.0020 0.0032 0.0003 0.0055 -0.0075
79 H8 *py 0.0070 0.0080 -0.0007 -0.0006 0.0010 -0.0005 0.0005 0.0017 0.0014 0.0072
80 H8 *pz 0.0019 0.0004 0.0032 -0.0002 -0.0077 0.0071 -0.0120 0.0003 -0.0017 -0.0042
Orbital 21 22 23 24
Energy 0.3252 0.4150 0.4605 0.5305
Occ. No. 0.0000 0.0000 0.0000 0.0000
1 C1 1s -0.0057 0.0137 0.0816 -0.0002
2 C1 2s -0.0160 -0.1360 0.0375 0.0248
3 C1 *s -0.0710 0.2100 -3.0530 1.2594
4 C1 2px 0.0401 0.1631 -0.0157 0.0228
5 C1 *px 0.3000 0.1724 2.8469 -0.5218
6 C1 2py -0.1432 -0.0313 0.0368 0.0006
7 C1 *py -0.8083 0.4009 0.9511 -1.0414
8 C1 2pz -0.2839 0.0366 -0.0174 -0.1100
9 C1 *pz -1.3612 0.1811 -0.1208 -0.0311
10 C1 *200 -0.0040 -0.0001 0.0128 0.0312
11 C1 *110 -0.0095 -0.0152 0.0128 -0.0166
12 C1 *101 -0.0078 0.0023 0.0078 -0.0147
13 C1 *020 -0.0006 -0.0012 -0.0006 -0.0212
14 C1 *011 -0.0080 -0.0049 -0.0177 0.0102
15 C1 *002 -0.0034 -0.0133 -0.0087 0.0118
16 C2 1s 0.0523 0.0032 -0.0997 -0.0766
17 C2 2s -0.0606 0.0741 0.0927 0.1151
18 C2 *s -1.0418 -0.9543 3.5958 1.5249
19 C2 2px 0.0050 -0.0075 0.1969 -0.1477
20 C2 *px 0.2251 0.9022 2.0587 -3.0915
21 C2 2py 0.1060 -0.0525 0.1857 0.1372
22 C2 *py 0.8125 -1.1635 1.8411 0.8583
23 C2 2pz 0.0748 -0.0210 -0.0106 -0.0487
24 C2 *pz 0.5857 -0.1103 0.0024 0.0500
25 C2 *200 0.0045 -0.0102 0.0106 -0.0152
26 C2 *110 -0.0092 -0.0134 0.0060 0.0237
27 C2 *101 -0.0078 0.0033 -0.0024 0.0016
28 C2 *020 -0.0050 0.0217 0.0092 0.0226
29 C2 *011 -0.0117 0.0017 -0.0030 0.0004
30 C2 *002 0.0007 0.0006 -0.0035 0.0025
31 C3 1s -0.0033 0.0298 0.0315 0.1204
32 C3 2s 0.0061 0.0099 -0.0133 -0.0153
33 C3 *s -0.1316 -0.2028 -0.5420 -3.6531
34 C3 2px 0.0604 0.1656 -0.0086 -0.0855
35 C3 *px 0.1055 2.4342 -1.0411 -0.5932
36 C3 2py -0.0724 -0.0391 0.0430 0.2936
37 C3 *py -0.4085 -0.0548 -0.5794 2.2060
38 C3 2pz -0.0879 0.0301 0.0290 -0.0458
39 C3 *pz -0.2652 0.0730 -0.0059 0.0264
40 C3 *200 0.0025 0.0080 0.0146 0.0031
41 C3 *110 0.0029 0.0048 0.0064 -0.0053
42 C3 *101 -0.0005 -0.0017 0.0007 -0.0008
43 C3 *020 -0.0063 -0.0058 -0.0088 0.0100
44 C3 *011 -0.0095 0.0026 0.0003 0.0020
45 C3 *002 0.0005 -0.0077 -0.0007 -0.0123
46 O4 1s -0.0024 -0.0968 0.0089 -0.0586
47 O4 2s 0.0029 0.0736 0.0811 0.0428
48 O4 *s 0.0091 1.8243 -0.6392 1.1473
49 O4 2px 0.0068 0.1439 0.0860 0.1449
50 O4 *px -0.0087 0.7155 -0.0915 0.7414
51 O4 2py 0.0472 0.0923 -0.0563 0.0015
52 O4 *py 0.0909 0.4799 -0.1301 -0.0800
53 O4 2pz 0.0424 -0.0084 -0.0069 0.0042
54 O4 *pz 0.0960 -0.0077 -0.0099 0.0010
55 O4 *200 -0.0012 -0.0019 0.0072 -0.0008
56 O4 *110 0.0009 0.0290 -0.0012 0.0043
57 O4 *101 0.0009 0.0017 0.0011 -0.0019
58 O4 *020 0.0001 -0.0257 0.0183 -0.0078
59 O4 *011 -0.0037 0.0015 0.0005 -0.0009
60 O4 *002 -0.0010 -0.0310 0.0182 -0.0250
61 H5 1s -0.0312 -0.0587 -0.0751 -0.0395
62 H5 *s 1.6210 -0.4130 -0.2972 0.4932
63 H5 *px -0.0051 0.0033 0.0146 -0.0013
64 H5 *py -0.0029 0.0007 0.0028 -0.0064
65 H5 *pz -0.0052 -0.0021 -0.0035 0.0098
66 H6 1s 0.0102 -0.0205 -0.0803 0.1516
67 H6 *s -1.6084 -0.0824 -0.5159 -0.2521
68 H6 *px 0.0018 0.0048 0.0132 0.0142
69 H6 *py -0.0019 -0.0043 0.0099 0.0014
70 H6 *pz -0.0034 0.0075 0.0018 0.0005
71 H7 1s -0.0340 -0.0085 -0.0089 0.1123
72 H7 *s 0.3980 0.3002 0.6391 -0.8158
73 H7 *px 0.0037 0.0088 -0.0038 -0.0049
74 H7 *py -0.0047 -0.0014 -0.0052 0.0042
75 H7 *pz -0.0057 0.0020 0.0010 0.0007
76 H8 1s -0.0096 0.0744 -0.0048 0.0908
77 H8 *s 1.2583 -0.6282 0.8427 0.0057
78 H8 *px 0.0033 0.0098 -0.0037 -0.0064
79 H8 *py 0.0055 -0.0088 0.0007 -0.0054
80 H8 *pz 0.0056 -0.0013 -0.0001 -0.0017
--
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9967 1.9966 1.9968 1.9957 0.5284 0.5294 0.5475 0.5223
2s 0.6849 0.6687 0.7025 0.9183 0.0000 0.0000 0.0000 0.0000
2px 0.7333 0.7455 0.7109 0.8934 0.0000 0.0000 0.0000 0.0000
2pz 0.6144 0.5380 0.3878 0.7670 0.0000 0.0000 0.0000 0.0000
2py 0.5686 0.7256 0.7380 1.1115 0.0000 0.0000 0.0000 0.0000
*s 0.5806 0.5456 0.4187 0.9918 0.2890 0.2837 0.3105 0.2731
*px 0.2571 0.1558 0.0666 0.5253 0.0025 0.0052 0.0012 0.0017
*pz 0.4015 0.4836 0.3102 0.6260 0.0068 0.0069 0.0012 0.0025
*py 0.3539 0.3224 0.2248 0.7080 0.0049 0.0020 0.0106 0.0100
*200 0.0137 0.0228 0.0356 0.0164 0.0000 0.0000 0.0000 0.0000
*110 0.0063 0.0158 0.0293 0.0068 0.0000 0.0000 0.0000 0.0000
*101 0.0155 0.0045 0.0174 0.0094 0.0000 0.0000 0.0000 0.0000
*020 -0.0088 0.0166 0.0190 0.0026 0.0000 0.0000 0.0000 0.0000
*011 0.0061 0.0022 0.0030 0.0015 0.0000 0.0000 0.0000 0.0000
*002 0.0002 -0.0187 -0.0222 -0.0007 0.0000 0.0000 0.0000 0.0000
Total 6.2241 6.2251 5.6384 8.5730 0.8315 0.8272 0.8711 0.8097
N-E -0.2241 -0.2251 0.3616 -0.5730 0.1685 0.1728 0.1289 0.1903
Total electronic charge= 30.000000
Total charge= -0.000000
--
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 4.6986E+00 Y= 1.0076E+00 Z= 9.9446E-02 Total= 4.8065E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.7082E+01 XY= -3.7217E-01 XZ= -3.6330E-01 YY= -2.2086E+01
YZ= 4.1536E-01 ZZ= -2.3670E+01
In traceless form (Debye*Ang)
XX= -4.2038E+00 XY= -5.5826E-01 XZ= -5.4495E-01 YY= 3.2904E+00
YZ= 6.2304E-01 ZZ= 9.1337E-01
--
Input file to MOLDEN was generated!
###############################################################################
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### WARNING: RunFile label nBas ###
### was used 71 times ###
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###############################################################################
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--- Stop Module: scf at Sun Mar 7 12:26:19 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.scf.molden Molcas21.Singlet.ScfOrb Molcas21.Singlet.scf.h5 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module scf spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Singlet.ScfOrb
--- Start Module: rasscf at Sun Mar 7 12:26:19 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804844
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Sun Mar 7 12:26:14 2021
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 1.87894000 0.12454000 -0.00668000
2 C2 0.61590000 -0.40768000 0.01141000
3 C3 -0.55583000 0.38967000 0.01042000
4 O4 -1.75566000 -0.09794000 -0.00715000
5 H5 2.22317000 0.77899000 0.77436000
6 H6 2.57377000 -0.08669000 -0.79670000
7 H7 -0.46739000 1.46344000 -0.02047000
8 H8 0.46961000 -1.47383000 -0.00370000
-----------------------------------------------------
Nuclear repulsion energy = 101.65353582
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
max. size of the explicit Hamiltonian 10
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
Orbitals from runfile: scf orbitals
The MO-coefficients are taken from scf orbitals on runfile
Total molecular charge 0.00
Molecular orbitals exchanged:
In symmetry 1 : 13 14
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 41 0 -190.60870384 0.00E+00 0.24E+00* 10 21 1 -0.19E-01* 0.21 0.00 SX NO 0:00:00
2 1 20 0 -190.61813965 -0.94E-02* 0.25E+00* 14 16 1 -0.13E-01* 0.18 0.00 SX NO 0:00:00
3 1 14 0 -190.62181253 -0.37E-02* 0.12E+00* 14 15 1 -0.65E-02* 0.19 0.00 SX NO 0:00:00
4 1 14 0 -190.62328086 -0.15E-02* 0.73E-01 14 15 1 -0.68E-02* 0.18 0.00 SX NO 0:00:00
5 1 16 0 -190.62396349 -0.68E-03* 0.13E+00* 14 15 1 -0.63E-02* 0.18 2.50 QN YES 0:00:00
6 1 15 0 -190.62483084 -0.87E-03* 0.49E-01 14 15 1 -0.44E-02* 0.18 1.37 QN YES 0:00:00
7 1 16 0 -190.62509882 -0.27E-03* -0.23E-01 14 15 1 -0.24E-02* 0.19 1.50 QN YES 0:00:00
8 1 15 0 -190.62526844 -0.17E-03* 0.29E-01 14 17 1 0.13E-02* 0.19 1.76 QN YES 0:00:00
9 1 14 0 -190.62537525 -0.11E-03* 0.20E-01 10 16 1 0.73E-03* 0.19 1.45 QN YES 0:00:00
10 1 13 0 -190.62540222 -0.27E-04* 0.10E-01 16 21 1 -0.41E-03* 0.19 1.50 QN YES 0:00:00
11 1 13 0 -190.62541005 -0.78E-05* -0.37E-02 13 17 1 -0.32E-03* 0.19 1.45 QN YES 0:00:00
12 1 12 0 -190.62541296 -0.29E-05* 0.23E-02 13 17 1 -0.24E-03* 0.19 1.43 QN YES 0:00:00
13 1 11 0 -190.62541410 -0.11E-05* -0.21E-02 13 17 1 -0.17E-03* 0.19 1.44 QN YES 0:00:00
14 1 11 0 -190.62541462 -0.52E-06* -0.14E-02 13 17 1 -0.85E-04 0.19 1.41 QN YES 0:00:00
15 1 11 0 -190.62541486 -0.24E-06* -0.10E-02 16 30 1 0.49E-04 0.19 1.50 QN YES 0:00:00
16 1 10 0 -190.62541495 -0.94E-07* 0.26E-03 14 17 1 0.27E-04 0.19 1.28 QN YES 0:00:00
17 1 9 0 -190.62541498 -0.24E-07* 0.22E-03 10 16 1 0.13E-04 0.19 1.26 QN YES 0:00:00
18 1 8 0 -190.62541499 -0.72E-08 0.12E-03 10 18 1 0.46E-05 0.19 1.17 QN YES 0:00:00
Convergence after 18 iterations
19 1 8 0 -190.62541499 -0.16E-08 0.12E-03 14 16 1 -0.29E-05 0.19 1.17 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -190.704869
conf/sym 1111 Coeff Weight
1 2000 0.75162 0.56494
2 ud00 0.64881 0.42095
3 0200 -0.05690 0.00324
4 u0d0 -0.05193 0.00270
7 0u0d 0.05737 0.00329
printout of CI-coefficients larger than 0.05 for root 2
energy= -190.545961
conf/sym 1111 Coeff Weight
1 2000 -0.64032 0.41002
2 ud00 0.75296 0.56695
6 0ud0 0.06964 0.00485
8 0020 0.11306 0.01278
Natural orbitals and occupation numbers for root 1
sym 1: 1.840691 0.154869 0.004041 0.000398
Natural orbitals and occupation numbers for root 2
sym 1: 1.735868 0.240518 0.023017 0.000597
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -190.62541499
RASSCF energy for state 2 -190.54596129
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients -0.528E-03
Max non-diagonal density matrix element 0.122E-03
Maximum BLB matrix element -0.290E-05
(orbital pair 14, 16 in symmetry 1)
Norm of electronic gradient 0.110E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -190.70486868
:: RASSCF root number 2 Total energy: -190.54596129
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -20.5135 -11.3355 -11.3117 -11.2389 -1.2972 -1.0976 -0.9076 -0.7794 -0.6723 -0.6659
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s 0.0000 0.9957 0.0000 -0.0069 -0.0083 -0.1507 -0.1257 -0.0327 0.0025 -0.0047
2 C1 2s 0.0000 0.0270 -0.0003 -0.0002 0.0189 0.3009 0.2544 0.0651 -0.0071 0.0148
3 C1 *s -0.0001 -0.0111 0.0002 0.0039 0.0074 0.2144 0.2469 0.0963 -0.0019 0.0096
4 C1 2px -0.0000 -0.0000 0.0001 0.0003 -0.0112 -0.0950 0.1066 0.1453 0.2541 -0.2490
5 C1 *px 0.0000 0.0006 -0.0003 -0.0020 0.0035 -0.0065 0.0340 0.0406 0.1098 -0.0996
6 C1 2py -0.0000 0.0001 -0.0000 0.0002 -0.0015 -0.0334 0.0186 0.1338 -0.1237 -0.2149
7 C1 *py 0.0000 0.0003 0.0001 -0.0006 -0.0025 0.0008 0.0030 0.0457 -0.0664 -0.0964
8 C1 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0013 -0.0050 0.0323 -0.3293 -0.1461
9 C1 *pz -0.0000 -0.0001 0.0001 0.0001 -0.0024 0.0004 -0.0002 0.0105 -0.1494 -0.0663
10 C1 *200 0.0000 -0.0008 0.0000 -0.0003 0.0007 0.0068 -0.0026 -0.0028 -0.0005 0.0071
11 C1 *110 0.0000 0.0004 0.0000 -0.0002 0.0004 0.0100 0.0032 -0.0067 -0.0107 0.0038
12 C1 *101 0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.0024 -0.0054 0.0005 -0.0173 -0.0047
13 C1 *020 0.0000 -0.0012 -0.0000 -0.0002 -0.0003 -0.0041 -0.0019 -0.0015 -0.0028 -0.0024
14 C1 *011 -0.0000 0.0005 0.0000 -0.0001 0.0001 0.0055 0.0094 0.0083 -0.0021 -0.0111
15 C1 *002 0.0000 -0.0010 -0.0001 -0.0001 0.0000 -0.0033 0.0025 0.0043 0.0043 -0.0064
16 C2 1s 0.0000 0.0064 0.0066 0.9955 -0.0292 -0.1491 0.0803 0.0899 0.0105 -0.0016
17 C2 2s 0.0000 0.0002 0.0002 0.0283 0.0548 0.2810 -0.1552 -0.1738 -0.0211 0.0035
18 C2 *s -0.0001 0.0019 0.0032 -0.0132 0.0357 0.2062 -0.1448 -0.2012 -0.0009 -0.0441
19 C2 2px 0.0000 -0.0002 0.0002 0.0005 -0.0296 0.0709 0.1826 -0.0714 -0.1242 0.2969
20 C2 *px 0.0001 0.0017 -0.0010 -0.0005 -0.0102 0.0124 0.0330 -0.0337 -0.0354 0.0822
21 C2 2py 0.0000 -0.0000 -0.0002 0.0004 0.0162 0.0614 -0.0292 0.1573 -0.1281 0.0576
22 C2 *py -0.0001 -0.0004 0.0016 -0.0017 -0.0028 0.0118 0.0025 0.0501 -0.0454 0.0147
23 C2 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0013 -0.0045 0.0090 -0.0047 -0.0663 -0.0271
24 C2 *pz 0.0000 0.0001 -0.0001 0.0000 -0.0003 -0.0029 0.0089 -0.0100 -0.0100 0.0008
25 C2 *200 -0.0000 -0.0002 -0.0003 -0.0009 0.0041 0.0079 0.0012 -0.0006 -0.0006 0.0029
26 C2 *110 -0.0000 -0.0001 0.0002 0.0001 -0.0038 0.0042 0.0145 -0.0072 -0.0101 0.0110
27 C2 *101 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0001 0.0002 -0.0069 -0.0030
28 C2 *020 0.0000 -0.0001 -0.0003 -0.0011 -0.0000 0.0016 -0.0046 -0.0019 0.0008 -0.0033
29 C2 *011 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 -0.0006 0.0001 -0.0000 -0.0037 -0.0028
30 C2 *002 -0.0000 -0.0001 -0.0001 -0.0014 -0.0014 -0.0072 0.0028 0.0035 0.0007 -0.0006
31 C3 1s -0.0000 -0.0001 0.9958 -0.0070 -0.1096 -0.0440 0.1082 -0.1017 -0.0331 0.0106
32 C3 2s 0.0005 -0.0003 0.0262 -0.0003 0.2113 0.0907 -0.2244 0.2141 0.0739 -0.0293
33 C3 *s 0.0001 0.0008 -0.0089 0.0042 0.0731 0.0526 -0.1717 0.1833 0.0632 -0.0019
34 C3 2px -0.0002 -0.0000 0.0000 -0.0001 -0.1265 0.1204 -0.1570 0.0151 -0.0338 -0.0697
35 C3 *px 0.0003 0.0017 -0.0028 0.0016 0.0175 0.0161 -0.0572 0.0390 0.0037 -0.0068
36 C3 2py -0.0001 -0.0000 -0.0002 0.0001 -0.0625 -0.0162 0.0116 0.1934 -0.0350 0.2638
37 C3 *py 0.0001 0.0001 -0.0005 -0.0006 0.0157 0.0035 -0.0170 0.0732 -0.0023 0.0892
38 C3 2pz -0.0000 0.0000 -0.0000 0.0000 -0.0022 -0.0001 0.0014 -0.0047 -0.0245 -0.0149
39 C3 *pz -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0002 0.0005 -0.0002 -0.0149 -0.0091
40 C3 *200 -0.0003 0.0000 -0.0005 -0.0002 0.0128 0.0017 0.0009 -0.0035 -0.0025 -0.0009
41 C3 *110 -0.0002 -0.0001 0.0001 0.0001 0.0158 -0.0114 0.0136 0.0035 -0.0002 0.0057
42 C3 *101 -0.0000 -0.0000 0.0000 -0.0000 0.0006 -0.0004 0.0005 -0.0006 -0.0012 -0.0003
43 C3 *020 -0.0000 -0.0000 -0.0008 -0.0003 -0.0050 0.0014 -0.0042 0.0049 0.0021 0.0015
44 C3 *011 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0001 0.0003 -0.0007 0.0016 0.0002
45 C3 *002 -0.0000 -0.0001 -0.0013 -0.0001 -0.0084 -0.0020 0.0050 -0.0047 -0.0013 -0.0001
46 O4 1s 0.9948 -0.0001 -0.0002 0.0000 -0.1935 0.0457 -0.0643 0.0465 0.0298 -0.0155
47 O4 2s 0.0208 -0.0003 0.0004 -0.0000 0.4287 -0.1026 0.1494 -0.1103 -0.0674 0.0322
48 O4 *s 0.0038 0.0018 -0.0015 -0.0001 0.4183 -0.1092 0.1664 -0.1298 -0.1087 0.0701
49 O4 2px 0.0013 -0.0000 0.0002 0.0000 0.1063 0.0014 -0.0590 0.0623 0.1027 -0.1119
50 O4 *px -0.0003 0.0004 -0.0011 -0.0001 0.0539 0.0002 -0.0343 0.0411 0.0589 -0.0624
51 O4 2py 0.0005 -0.0000 0.0001 0.0000 0.0417 -0.0095 -0.0027 0.0979 0.0221 0.1294
52 O4 *py -0.0001 0.0003 -0.0006 0.0001 0.0196 -0.0037 -0.0029 0.0512 0.0123 0.0775
53 O4 2pz 0.0000 -0.0000 0.0000 0.0000 0.0016 0.0009 -0.0040 0.0051 -0.0201 -0.0146
54 O4 *pz -0.0000 0.0001 -0.0000 0.0000 0.0011 0.0008 -0.0039 0.0047 -0.0134 -0.0098
55 O4 *200 -0.0022 -0.0001 -0.0001 0.0001 0.0091 -0.0002 -0.0028 0.0016 0.0047 -0.0070
56 O4 *110 0.0000 0.0000 -0.0002 0.0000 0.0080 -0.0010 -0.0016 0.0085 0.0033 0.0064
57 O4 *101 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0003 0.0002 -0.0014 -0.0012
58 O4 *020 -0.0022 -0.0001 0.0000 0.0000 0.0000 -0.0007 0.0019 0.0004 -0.0006 0.0035
59 O4 *011 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0001 -0.0006 -0.0003
60 O4 *002 -0.0023 -0.0001 0.0002 -0.0000 -0.0016 0.0001 0.0011 -0.0014 -0.0007 -0.0000
61 H5 1s 0.0000 -0.0002 -0.0001 -0.0001 0.0044 0.0863 0.1233 0.1133 -0.1451 -0.1883
62 H5 *s -0.0000 0.0021 -0.0000 0.0003 0.0015 0.0163 0.0472 0.0651 -0.0948 -0.1292
63 H5 *px -0.0000 0.0000 0.0000 -0.0000 -0.0005 -0.0038 -0.0022 -0.0012 0.0065 0.0004
64 H5 *py 0.0000 0.0001 -0.0000 -0.0001 -0.0001 -0.0055 -0.0064 -0.0033 0.0047 0.0052
65 H5 *pz 0.0000 0.0002 -0.0000 -0.0001 -0.0003 -0.0062 -0.0079 -0.0063 0.0038 0.0081
66 H6 1s 0.0000 -0.0003 0.0000 -0.0001 0.0026 0.0839 0.1380 0.0535 0.2593 0.0001
67 H6 *s -0.0000 0.0020 0.0001 0.0004 -0.0025 0.0157 0.0562 0.0275 0.1729 -0.0013
68 H6 *px -0.0000 0.0001 -0.0000 -0.0001 -0.0003 -0.0064 -0.0065 -0.0008 -0.0082 -0.0034
69 H6 *py -0.0000 -0.0001 0.0000 0.0000 0.0001 0.0012 0.0024 0.0026 0.0023 -0.0028
70 H6 *pz -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0061 0.0089 0.0034 0.0099 -0.0016
71 H7 1s -0.0001 -0.0002 -0.0002 -0.0001 0.0379 0.0282 -0.0882 0.1933 0.0135 0.1304
72 H7 *s -0.0001 0.0001 0.0022 -0.0003 -0.0031 0.0035 -0.0268 0.1012 0.0013 0.0905
73 H7 *px 0.0001 -0.0001 0.0002 -0.0000 -0.0020 0.0010 -0.0009 0.0004 -0.0008 -0.0011
74 H7 *py 0.0000 -0.0000 0.0002 -0.0001 -0.0062 -0.0025 0.0075 -0.0134 -0.0011 -0.0071
75 H7 *pz 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0002 0.0005 -0.0004 0.0001
76 H8 1s -0.0000 -0.0001 0.0001 -0.0002 0.0128 0.0722 -0.0613 -0.1545 0.0701 -0.0564
77 H8 *s -0.0000 -0.0001 0.0005 0.0015 -0.0004 0.0148 -0.0182 -0.0781 0.0407 -0.0394
78 H8 *px -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0020 0.0012 -0.0030 -0.0004 0.0042
79 H8 *py -0.0000 0.0001 0.0001 -0.0002 0.0018 0.0074 -0.0055 -0.0112 0.0040 -0.0034
80 H8 *pz -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0002 -0.0014 -0.0006
Orbital 11 12 13 14 15 16 17 18
Energy -0.5959 -0.5525 -0.4729 -0.3978 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 2.0000 2.0000 1.4715 0.5039 0.0205 0.0041
1 C1 1s 0.0059 0.0216 -0.0005 0.0083 -0.0021 0.0009 0.0008 0.0072
2 C1 2s -0.0120 -0.0539 0.0018 -0.0145 0.0012 -0.0082 0.0004 -0.0417
3 C1 *s -0.0199 -0.0552 0.0019 -0.1061 0.0366 0.0553 0.0372 0.1923
4 C1 2px 0.0601 0.1643 0.0089 0.0256 -0.0538 -0.1797 0.0318 0.0832
5 C1 *px 0.0251 0.0666 0.0041 0.0567 -0.0298 -0.2562 -0.0888 -0.3947
6 C1 2py 0.0009 0.0595 -0.0371 0.0757 0.1104 0.4100 -0.0898 -0.1510
7 C1 *py 0.0078 0.0345 -0.0265 0.0595 0.0527 0.4805 0.0403 0.5869
8 C1 2pz 0.1609 0.0089 -0.0377 -0.0335 -0.0239 -0.2547 0.1230 0.2465
9 C1 *pz 0.0880 0.0088 -0.0280 -0.0302 -0.0653 -0.1974 0.2095 1.0022
10 C1 *200 -0.0069 -0.0035 0.0010 0.0005 -0.0023 0.0036 0.0039 0.0249
11 C1 *110 0.0093 -0.0022 -0.0016 -0.0043 0.0052 -0.0069 -0.0045 -0.0457
12 C1 *101 0.0021 -0.0008 -0.0069 0.0025 0.0353 -0.0143 -0.0044 -0.1535
13 C1 *020 0.0061 0.0019 -0.0009 -0.0016 0.0025 -0.0027 -0.0016 -0.0257
14 C1 *011 0.0021 0.0031 -0.0021 0.0014 0.0139 -0.0052 0.0039 -0.0624
15 C1 *002 0.0012 0.0024 0.0000 0.0008 -0.0008 -0.0002 0.0002 0.0013
16 C2 1s -0.0019 -0.0126 0.0018 -0.0350 0.0038 0.0008 0.0073 -0.0156
17 C2 2s 0.0024 0.0217 -0.0033 0.0633 -0.0099 -0.0032 -0.0291 0.0005
18 C2 *s 0.0030 0.0441 -0.0126 0.2877 -0.0241 -0.0620 -0.0923 0.1877
19 C2 2px 0.0789 -0.1318 0.0012 -0.1434 0.0344 0.0276 0.0347 -0.0154
20 C2 *px 0.0668 -0.0296 -0.0029 -0.0403 -0.0077 -0.0433 -0.0838 -0.5032
21 C2 2py -0.3306 -0.1411 0.0209 0.0793 -0.0687 -0.0559 -0.0446 0.0619
22 C2 *py -0.1971 -0.0644 0.0131 0.1206 -0.0404 -0.0799 -0.0094 0.1228
23 C2 2pz 0.0790 0.0058 0.0879 -0.0439 -0.4685 0.0934 -0.6915 -0.3221
24 C2 *pz 0.0455 0.0020 0.0437 -0.0385 -0.4313 0.1756 -0.0139 0.0442
25 C2 *200 -0.0048 -0.0092 0.0010 -0.0006 -0.0041 -0.0139 0.0002 -0.0409
26 C2 *110 0.0071 -0.0073 -0.0018 -0.0025 0.0091 0.0272 0.0031 0.0857
27 C2 *101 0.0045 0.0004 -0.0101 -0.0017 -0.0016 -0.0080 -0.0498 0.2469
28 C2 *020 0.0063 0.0093 -0.0011 0.0002 0.0048 0.0149 0.0100 0.0395
29 C2 *011 0.0046 0.0010 0.0061 -0.0014 -0.0123 0.0020 0.0313 -0.0110
30 C2 *002 -0.0001 -0.0001 0.0000 -0.0005 -0.0002 0.0000 -0.0072 -0.0019
31 C3 1s -0.0096 0.0265 -0.0042 0.0060 0.0126 0.0312 -0.0058 0.0391
32 C3 2s 0.0221 -0.0728 0.0086 -0.0012 -0.0295 -0.0785 0.0121 -0.1101
33 C3 *s 0.0652 -0.0014 0.0109 -0.0709 -0.0469 -0.1609 -0.0326 -0.6384
34 C3 2px -0.2511 0.2507 0.0147 0.0350 -0.0597 -0.1073 0.0326 -0.0933
35 C3 *px -0.0390 0.0622 0.0054 -0.0921 -0.0034 0.0099 0.0834 0.0148
36 C3 2py 0.1466 0.2203 -0.0024 -0.1313 0.0384 0.0551 -0.0093 0.0890
37 C3 *py 0.0540 0.0686 -0.0025 -0.0066 0.0184 0.0467 0.0502 0.3598
38 C3 2pz 0.0297 0.0027 0.3101 0.0026 -0.1126 0.1137 0.4024 -0.1082
39 C3 *pz 0.0185 0.0019 0.2173 0.0015 -0.0502 0.0974 0.5228 -0.0756
40 C3 *200 -0.0027 -0.0110 -0.0002 0.0189 -0.0021 0.0002 0.0025 0.0063
41 C3 *110 0.0081 -0.0160 0.0005 -0.0321 0.0063 0.0089 0.0040 0.0233
42 C3 *101 0.0028 -0.0002 -0.0222 -0.0035 -0.0362 0.0140 0.0365 -0.0515
43 C3 *020 0.0042 0.0106 0.0003 -0.0188 0.0026 0.0006 -0.0027 -0.0064
44 C3 *011 -0.0021 -0.0008 -0.0141 0.0004 0.0054 -0.0015 -0.0053 0.0556
45 C3 *002 -0.0014 0.0022 -0.0004 0.0009 -0.0003 -0.0005 -0.0006 -0.0099
46 O4 1s 0.0386 -0.0560 -0.0009 0.0004 0.0002 -0.0041 -0.0044 -0.0167
47 O4 2s -0.0839 0.1201 0.0012 0.0095 -0.0031 -0.0002 -0.0081 -0.0198
48 O4 *s -0.1647 0.2599 0.0071 -0.0471 0.0086 0.0663 0.1040 0.3308
49 O4 2px 0.1345 -0.4294 -0.0095 -0.2012 0.0362 0.0588 0.0033 0.0714
50 O4 *px 0.0741 -0.2667 -0.0048 -0.1689 0.0307 0.0648 0.0348 0.1448
51 O4 2py 0.2163 -0.0901 -0.0264 0.5509 -0.0397 -0.0186 0.0137 -0.0042
52 O4 *py 0.1337 -0.0549 -0.0191 0.4226 -0.0338 -0.0120 0.0171 0.0270
53 O4 2pz 0.0152 -0.0036 0.4747 0.0334 0.2442 -0.0969 -0.3164 0.1871
54 O4 *pz 0.0066 -0.0023 0.3528 0.0276 0.2278 -0.1093 -0.3125 -0.0209
55 O4 *200 0.0038 -0.0175 -0.0005 -0.0055 0.0005 -0.0008 -0.0036 -0.0072
56 O4 *110 0.0147 -0.0110 -0.0014 0.0160 -0.0001 0.0015 -0.0010 -0.0006
57 O4 *101 0.0016 -0.0005 0.0327 0.0016 0.0094 -0.0008 0.0049 0.0125
58 O4 *020 0.0041 0.0022 -0.0006 0.0090 -0.0008 -0.0015 -0.0042 -0.0131
59 O4 *011 0.0008 -0.0001 0.0132 0.0011 0.0047 -0.0009 -0.0048 0.0033
60 O4 *002 -0.0006 0.0018 0.0004 0.0020 -0.0006 -0.0024 -0.0034 -0.0118
61 H5 1s 0.0849 0.0403 -0.0342 0.0126 0.0870 -0.0376 -0.0092 -0.2439
62 H5 *s 0.0636 0.0377 -0.0214 0.0092 0.1602 -0.1191 -0.1482 -0.9286
63 H5 *px -0.0008 0.0018 0.0004 -0.0001 0.0002 -0.0059 -0.0064 -0.0140
64 H5 *py -0.0038 -0.0007 0.0005 0.0007 0.0016 0.0111 -0.0025 0.0081
65 H5 *pz -0.0017 -0.0018 0.0010 -0.0012 -0.0024 -0.0065 0.0017 -0.0013
66 H6 1s -0.0601 0.0328 0.0324 0.0101 -0.0900 0.0337 0.0035 0.2523
67 H6 *s -0.0382 0.0349 0.0224 0.0036 -0.1792 0.1454 0.2137 1.0289
68 H6 *px 0.0035 0.0010 -0.0007 -0.0007 -0.0011 -0.0034 0.0067 0.0082
69 H6 *py -0.0014 0.0012 -0.0002 0.0016 0.0009 0.0117 0.0039 0.0141
70 H6 *pz -0.0006 0.0022 0.0007 -0.0004 -0.0024 -0.0064 0.0009 -0.0007
71 H7 1s 0.0893 0.1287 0.0007 -0.1528 0.0211 0.0052 -0.0169 -0.0321
72 H7 *s 0.0665 0.1257 0.0034 -0.1965 0.0363 0.0517 -0.0291 -0.1028
73 H7 *px -0.0036 0.0038 0.0002 0.0004 -0.0003 -0.0001 0.0008 0.0031
74 H7 *py -0.0037 -0.0056 0.0001 0.0040 -0.0003 0.0004 0.0000 -0.0020
75 H7 *pz 0.0008 0.0004 0.0055 -0.0003 -0.0031 0.0034 0.0095 0.0101
76 H8 1s 0.2024 0.1247 -0.0181 -0.0073 0.0524 0.1009 -0.0022 0.0664
77 H8 *s 0.1223 0.1104 -0.0122 -0.0292 0.0476 0.1430 -0.0039 0.1472
78 H8 *px 0.0043 0.0002 -0.0001 -0.0011 0.0005 -0.0017 -0.0013 -0.0159
79 H8 *py 0.0095 0.0061 -0.0008 -0.0004 0.0018 0.0007 -0.0018 -0.0055
80 H8 *pz 0.0019 0.0002 0.0018 -0.0011 -0.0111 0.0045 -0.0064 0.0075
--
Von Neumann Entropy (Root 1) = 0.41655
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9968 1.9965 1.9968 1.9957 0.5248 0.5261 0.5497 0.5246
2s 0.7108 0.6567 0.6966 0.9121 0.0000 0.0000 0.0000 0.0000
2px 0.7623 0.7266 0.7102 0.8818 0.0000 0.0000 0.0000 0.0000
2pz 0.6540 0.5467 0.3861 0.7766 0.0000 0.0000 0.0000 0.0000
2py 0.5794 0.7155 0.7269 1.0975 0.0000 0.0000 0.0000 0.0000
*s 0.5857 0.5450 0.4152 0.9977 0.2672 0.2653 0.3307 0.2817
*px 0.2630 0.1488 0.0736 0.5301 0.0025 0.0054 0.0012 0.0018
*pz 0.3979 0.4395 0.3137 0.6272 0.0068 0.0070 0.0013 0.0025
*py 0.3541 0.3312 0.2190 0.7144 0.0053 0.0022 0.0104 0.0098
*200 0.0141 0.0236 0.0354 0.0157 0.0000 0.0000 0.0000 0.0000
*110 0.0062 0.0154 0.0290 0.0069 0.0000 0.0000 0.0000 0.0000
*101 0.0139 0.0050 0.0173 0.0088 0.0000 0.0000 0.0000 0.0000
*020 -0.0092 0.0181 0.0183 0.0023 0.0000 0.0000 0.0000 0.0000
*011 0.0056 0.0020 0.0029 0.0015 0.0000 0.0000 0.0000 0.0000
*002 0.0005 -0.0180 -0.0224 -0.0010 0.0000 0.0000 0.0000 0.0000
Total 6.3352 6.1525 5.6187 8.5672 0.8066 0.8060 0.8933 0.8205
N-E -0.3352 -0.1525 0.3813 -0.5672 0.1934 0.1940 0.1067 0.1795
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 4.4290E+00 Y= 8.7652E-01 Z= 4.7912E-02 Total= 4.5152E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.7543E+01 XY= -3.8905E-01 XZ= -3.0395E-01 YY= -2.2239E+01
YZ= 5.6602E-01 ZZ= -2.3407E+01
In traceless form (Debye*Ang)
XX= -4.7204E+00 XY= -5.8358E-01 XZ= -4.5593E-01 YY= 3.2369E+00
YZ= 8.4902E-01 ZZ= 1.4835E+00
--
Von Neumann Entropy (Root 2) = 0.62246
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9968 1.9965 1.9967 1.9957 0.5375 0.5384 0.5486 0.4998
2s 0.7109 0.6567 0.6897 0.9121 0.0000 0.0000 0.0000 0.0000
2px 0.7271 0.7239 0.6898 0.8752 0.0000 0.0000 0.0000 0.0000
2pz 0.6095 0.6904 0.4457 0.8408 0.0000 0.0000 0.0000 0.0000
2py 0.4142 0.7030 0.7201 1.0948 0.0000 0.0000 0.0000 0.0000
*s 0.5853 0.5459 0.4111 0.9980 0.2803 0.2844 0.3256 0.2647
*px 0.2397 0.1508 0.0746 0.5271 0.0028 0.0051 0.0012 0.0019
*pz 0.2975 0.5946 0.3650 0.6700 0.0064 0.0065 0.0017 0.0041
*py 0.2550 0.3295 0.2175 0.7124 0.0046 0.0021 0.0104 0.0098
*200 0.0143 0.0219 0.0351 0.0157 0.0000 0.0000 0.0000 0.0000
*110 0.0067 0.0124 0.0283 0.0069 0.0000 0.0000 0.0000 0.0000
*101 0.0229 0.0043 0.0228 0.0084 0.0000 0.0000 0.0000 0.0000
*020 -0.0090 0.0170 0.0188 0.0023 0.0000 0.0000 0.0000 0.0000
*011 0.0070 0.0018 0.0029 0.0014 0.0000 0.0000 0.0000 0.0000
*002 0.0005 -0.0180 -0.0224 -0.0010 0.0000 0.0000 0.0000 0.0000
Total 5.8785 6.4306 5.6954 8.6597 0.8315 0.8366 0.8875 0.7802
N-E 0.1215 -0.4306 0.3046 -0.6597 0.1685 0.1634 0.1125 0.2198
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 8.1086E+00 Y= 1.2328E+00 Z= -6.5583E-02 Total= 8.2020E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.3843E+01 XY= -4.2924E-01 XZ= -2.0691E-01 YY= -2.1288E+01
YZ= 3.4011E-01 ZZ= -2.4572E+01
In traceless form (Debye*Ang)
XX= -9.1331E-01 XY= -6.4386E-01 XZ= -3.1036E-01 YY= 2.9193E+00
YZ= 5.1017E-01 ZZ= -2.0060E+00
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Sun Mar 7 12:26:23 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.rasscf.molden.2 Molcas21.Singlet.rasscf.molden.1 Molcas21.Singlet.rasscf.molden Molcas21.Singlet.RasOrb.2 Molcas21.Singlet.RasOrb.1
Molcas21.Singlet.RasOrb Molcas21.Singlet.rasscf.h5 Molcas21.Singlet.SpdOrb.2 Molcas21.Singlet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:26:23 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804894
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Sun Mar 7 12:26:14 2021
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 1.87894000 0.12454000 -0.00668000
2 C2 0.61590000 -0.40768000 0.01141000
3 C3 -0.55583000 0.38967000 0.01042000
4 O4 -1.75566000 -0.09794000 -0.00715000
5 H5 2.22317000 0.77899000 0.77436000
6 H6 2.57377000 -0.08669000 -0.79670000
7 H7 -0.46739000 1.46344000 -0.02047000
8 H8 0.46961000 -1.47383000 -0.00370000
-----------------------------------------------------
Nuclear repulsion energy = 101.65353582
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
max. size of the explicit Hamiltonian 10
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
Orbitals from runfile: rasscf orbitals
The MO-coefficients are taken from rasscf orbitals on runfile
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 4 0 -190.62541499 0.00E+00 -0.46E-04 13 16 1 -0.32E-05 0.22 0.00 SX NO 0:00:00
2 1 4 0 -190.62541499 -0.44E-09 -0.35E-04 13 16 1 -0.21E-05 0.22 0.00 SX NO 0:00:00
3 1 4 0 -190.62541499 -0.19E-09 0.28E-04 10 15 1 -0.13E-05 0.22 0.00 SX NO 0:00:00
4 1 3 0 -190.62541499 -0.11E-09 0.23E-04 10 15 1 -0.99E-06 0.22 0.00 SX NO 0:00:00
Convergence after 4 iterations
5 1 3 0 -190.62541499 -0.64E-10 0.23E-04 10 15 1 -0.74E-06 0.22 0.00 SX NO 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -190.704869
conf/sym 1111 Coeff Weight
1 2000 0.75162 0.56493
2 ud00 0.64881 0.42096
3 0200 -0.05690 0.00324
4 u0d0 -0.05193 0.00270
7 0u0d 0.05737 0.00329
printout of CI-coefficients larger than 0.05 for root 2
energy= -190.545961
conf/sym 1111 Coeff Weight
1 2000 -0.64033 0.41002
2 ud00 0.75296 0.56694
6 0ud0 0.06964 0.00485
8 0020 0.11306 0.01278
Natural orbitals and occupation numbers for root 1
sym 1: 1.840688 0.154873 0.004041 0.000398
Natural orbitals and occupation numbers for root 2
sym 1: 1.735872 0.240514 0.023017 0.000597
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 0.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 10
Number of determinants 10
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -190.62541499
RASSCF energy for state 2 -190.54596107
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients -0.167E-03
Max non-diagonal density matrix element 0.231E-04
Maximum BLB matrix element -0.741E-06
(orbital pair 10, 15 in symmetry 1)
Norm of electronic gradient 0.110E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -190.70486890
:: RASSCF root number 2 Total energy: -190.54596107
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -20.5135 -11.3355 -11.3117 -11.2389 -1.2972 -1.0976 -0.9076 -0.7794 -0.6723 -0.6659
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s 0.0000 0.9957 0.0000 -0.0069 -0.0083 -0.1507 -0.1257 -0.0327 0.0025 -0.0047
2 C1 2s 0.0000 0.0270 -0.0003 -0.0002 0.0189 0.3009 0.2544 0.0651 -0.0071 0.0148
3 C1 *s -0.0001 -0.0111 0.0002 0.0039 0.0074 0.2144 0.2469 0.0963 -0.0019 0.0096
4 C1 2px -0.0000 -0.0000 0.0001 0.0003 -0.0112 -0.0950 0.1066 0.1453 0.2541 -0.2490
5 C1 *px 0.0000 0.0006 -0.0003 -0.0020 0.0035 -0.0065 0.0340 0.0406 0.1097 -0.0997
6 C1 2py -0.0000 0.0001 -0.0000 0.0002 -0.0015 -0.0334 0.0186 0.1338 -0.1237 -0.2148
7 C1 *py 0.0000 0.0003 0.0001 -0.0006 -0.0025 0.0008 0.0030 0.0457 -0.0664 -0.0964
8 C1 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0013 -0.0050 0.0323 -0.3293 -0.1461
9 C1 *pz -0.0000 -0.0001 0.0001 0.0001 -0.0024 0.0004 -0.0002 0.0105 -0.1494 -0.0663
10 C1 *200 0.0000 -0.0008 0.0000 -0.0003 0.0007 0.0068 -0.0026 -0.0028 -0.0005 0.0071
11 C1 *110 0.0000 0.0004 0.0000 -0.0002 0.0004 0.0100 0.0032 -0.0067 -0.0107 0.0038
12 C1 *101 0.0000 -0.0002 0.0000 0.0000 -0.0001 -0.0024 -0.0054 0.0005 -0.0173 -0.0047
13 C1 *020 0.0000 -0.0012 -0.0000 -0.0002 -0.0003 -0.0041 -0.0019 -0.0015 -0.0028 -0.0024
14 C1 *011 -0.0000 0.0005 0.0000 -0.0001 0.0001 0.0055 0.0094 0.0083 -0.0021 -0.0111
15 C1 *002 0.0000 -0.0010 -0.0001 -0.0001 0.0000 -0.0033 0.0025 0.0043 0.0043 -0.0064
16 C2 1s 0.0000 0.0064 0.0066 0.9955 -0.0292 -0.1491 0.0803 0.0899 0.0105 -0.0016
17 C2 2s 0.0000 0.0002 0.0002 0.0283 0.0548 0.2810 -0.1552 -0.1738 -0.0211 0.0035
18 C2 *s -0.0001 0.0019 0.0032 -0.0132 0.0357 0.2062 -0.1448 -0.2012 -0.0009 -0.0441
19 C2 2px 0.0000 -0.0002 0.0002 0.0005 -0.0296 0.0709 0.1826 -0.0714 -0.1242 0.2969
20 C2 *px 0.0001 0.0017 -0.0010 -0.0005 -0.0102 0.0124 0.0330 -0.0337 -0.0354 0.0822
21 C2 2py 0.0000 -0.0000 -0.0002 0.0004 0.0162 0.0614 -0.0292 0.1573 -0.1280 0.0576
22 C2 *py -0.0001 -0.0004 0.0016 -0.0017 -0.0028 0.0118 0.0025 0.0501 -0.0454 0.0147
23 C2 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0013 -0.0045 0.0090 -0.0047 -0.0663 -0.0271
24 C2 *pz 0.0000 0.0001 -0.0001 0.0000 -0.0003 -0.0029 0.0089 -0.0100 -0.0100 0.0008
25 C2 *200 -0.0000 -0.0002 -0.0003 -0.0009 0.0041 0.0079 0.0012 -0.0006 -0.0006 0.0029
26 C2 *110 -0.0000 -0.0001 0.0002 0.0001 -0.0038 0.0042 0.0145 -0.0072 -0.0101 0.0110
27 C2 *101 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0001 0.0002 -0.0069 -0.0030
28 C2 *020 0.0000 -0.0001 -0.0003 -0.0011 -0.0000 0.0016 -0.0046 -0.0019 0.0008 -0.0033
29 C2 *011 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 -0.0006 0.0001 -0.0000 -0.0037 -0.0028
30 C2 *002 -0.0000 -0.0001 -0.0001 -0.0014 -0.0014 -0.0072 0.0028 0.0035 0.0007 -0.0006
31 C3 1s -0.0000 -0.0001 0.9958 -0.0070 -0.1096 -0.0440 0.1082 -0.1017 -0.0331 0.0106
32 C3 2s 0.0005 -0.0003 0.0262 -0.0003 0.2113 0.0907 -0.2244 0.2141 0.0739 -0.0293
33 C3 *s 0.0001 0.0008 -0.0089 0.0042 0.0731 0.0526 -0.1717 0.1833 0.0632 -0.0019
34 C3 2px -0.0002 -0.0000 0.0000 -0.0001 -0.1265 0.1204 -0.1570 0.0151 -0.0338 -0.0697
35 C3 *px 0.0003 0.0017 -0.0028 0.0016 0.0175 0.0161 -0.0572 0.0390 0.0037 -0.0068
36 C3 2py -0.0001 -0.0000 -0.0002 0.0001 -0.0625 -0.0162 0.0116 0.1934 -0.0349 0.2638
37 C3 *py 0.0001 0.0001 -0.0005 -0.0006 0.0157 0.0035 -0.0170 0.0732 -0.0023 0.0892
38 C3 2pz -0.0000 0.0000 -0.0000 0.0000 -0.0022 -0.0001 0.0014 -0.0047 -0.0245 -0.0149
39 C3 *pz -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0002 0.0005 -0.0002 -0.0149 -0.0091
40 C3 *200 -0.0003 0.0000 -0.0005 -0.0002 0.0128 0.0017 0.0009 -0.0035 -0.0025 -0.0009
41 C3 *110 -0.0002 -0.0001 0.0001 0.0001 0.0158 -0.0114 0.0136 0.0035 -0.0002 0.0057
42 C3 *101 -0.0000 -0.0000 0.0000 -0.0000 0.0006 -0.0004 0.0005 -0.0006 -0.0012 -0.0003
43 C3 *020 -0.0000 -0.0000 -0.0008 -0.0003 -0.0050 0.0014 -0.0042 0.0049 0.0021 0.0015
44 C3 *011 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0001 0.0003 -0.0007 0.0016 0.0002
45 C3 *002 -0.0000 -0.0001 -0.0013 -0.0001 -0.0084 -0.0020 0.0050 -0.0047 -0.0013 -0.0001
46 O4 1s 0.9948 -0.0001 -0.0002 0.0000 -0.1935 0.0457 -0.0643 0.0465 0.0298 -0.0155
47 O4 2s 0.0208 -0.0003 0.0004 -0.0000 0.4287 -0.1026 0.1494 -0.1103 -0.0674 0.0322
48 O4 *s 0.0038 0.0018 -0.0015 -0.0001 0.4183 -0.1092 0.1664 -0.1298 -0.1087 0.0701
49 O4 2px 0.0013 -0.0000 0.0002 0.0000 0.1063 0.0014 -0.0590 0.0623 0.1027 -0.1120
50 O4 *px -0.0003 0.0004 -0.0011 -0.0001 0.0539 0.0002 -0.0343 0.0411 0.0589 -0.0624
51 O4 2py 0.0005 -0.0000 0.0001 0.0000 0.0417 -0.0095 -0.0027 0.0979 0.0221 0.1294
52 O4 *py -0.0001 0.0003 -0.0006 0.0001 0.0196 -0.0037 -0.0029 0.0512 0.0123 0.0775
53 O4 2pz 0.0000 -0.0000 0.0000 0.0000 0.0016 0.0009 -0.0040 0.0051 -0.0201 -0.0146
54 O4 *pz -0.0000 0.0001 -0.0000 0.0000 0.0011 0.0008 -0.0039 0.0047 -0.0134 -0.0098
55 O4 *200 -0.0022 -0.0001 -0.0001 0.0001 0.0091 -0.0002 -0.0028 0.0016 0.0047 -0.0070
56 O4 *110 0.0000 0.0000 -0.0002 0.0000 0.0080 -0.0010 -0.0016 0.0085 0.0033 0.0064
57 O4 *101 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0003 0.0002 -0.0014 -0.0012
58 O4 *020 -0.0022 -0.0001 0.0000 0.0000 0.0000 -0.0007 0.0019 0.0004 -0.0006 0.0035
59 O4 *011 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0001 -0.0006 -0.0003
60 O4 *002 -0.0023 -0.0001 0.0002 -0.0000 -0.0016 0.0001 0.0011 -0.0014 -0.0007 -0.0000
61 H5 1s 0.0000 -0.0002 -0.0001 -0.0001 0.0043 0.0863 0.1233 0.1133 -0.1451 -0.1882
62 H5 *s -0.0000 0.0021 -0.0000 0.0003 0.0015 0.0163 0.0472 0.0651 -0.0948 -0.1291
63 H5 *px -0.0000 0.0000 0.0000 -0.0000 -0.0005 -0.0038 -0.0022 -0.0012 0.0065 0.0004
64 H5 *py 0.0000 0.0001 -0.0000 -0.0001 -0.0001 -0.0055 -0.0064 -0.0033 0.0047 0.0052
65 H5 *pz 0.0000 0.0002 -0.0000 -0.0001 -0.0003 -0.0062 -0.0079 -0.0063 0.0038 0.0081
66 H6 1s 0.0000 -0.0003 0.0000 -0.0001 0.0026 0.0839 0.1380 0.0535 0.2593 0.0001
67 H6 *s -0.0000 0.0020 0.0001 0.0004 -0.0025 0.0157 0.0562 0.0275 0.1729 -0.0013
68 H6 *px -0.0000 0.0001 -0.0000 -0.0001 -0.0003 -0.0064 -0.0065 -0.0008 -0.0082 -0.0034
69 H6 *py -0.0000 -0.0001 0.0000 0.0000 0.0001 0.0012 0.0024 0.0026 0.0023 -0.0028
70 H6 *pz -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0061 0.0089 0.0034 0.0099 -0.0016
71 H7 1s -0.0001 -0.0002 -0.0002 -0.0001 0.0379 0.0282 -0.0882 0.1933 0.0135 0.1304
72 H7 *s -0.0001 0.0001 0.0022 -0.0003 -0.0031 0.0035 -0.0268 0.1012 0.0013 0.0905
73 H7 *px 0.0001 -0.0001 0.0002 -0.0000 -0.0020 0.0010 -0.0009 0.0004 -0.0008 -0.0011
74 H7 *py 0.0000 -0.0000 0.0002 -0.0001 -0.0062 -0.0025 0.0075 -0.0134 -0.0011 -0.0071
75 H7 *pz 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0002 0.0005 -0.0004 0.0001
76 H8 1s -0.0000 -0.0001 0.0001 -0.0002 0.0128 0.0722 -0.0613 -0.1545 0.0701 -0.0564
77 H8 *s -0.0000 -0.0001 0.0005 0.0015 -0.0004 0.0148 -0.0182 -0.0781 0.0406 -0.0394
78 H8 *px -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0020 0.0012 -0.0030 -0.0004 0.0042
79 H8 *py -0.0000 0.0001 0.0001 -0.0002 0.0018 0.0074 -0.0055 -0.0112 0.0040 -0.0034
80 H8 *pz -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0002 -0.0014 -0.0006
Orbital 11 12 13 14 15 16 17 18
Energy -0.5959 -0.5525 -0.4729 -0.3978 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 2.0000 2.0000 1.4715 0.5039 0.0205 0.0041
1 C1 1s 0.0059 0.0216 -0.0005 0.0083 -0.0021 0.0009 0.0008 0.0072
2 C1 2s -0.0120 -0.0539 0.0018 -0.0145 0.0012 -0.0082 0.0004 -0.0416
3 C1 *s -0.0199 -0.0552 0.0019 -0.1061 0.0366 0.0553 0.0372 0.1928
4 C1 2px 0.0600 0.1643 0.0089 0.0256 -0.0538 -0.1797 0.0318 0.0831
5 C1 *px 0.0251 0.0666 0.0041 0.0567 -0.0297 -0.2562 -0.0888 -0.3949
6 C1 2py 0.0009 0.0595 -0.0371 0.0757 0.1104 0.4100 -0.0898 -0.1511
7 C1 *py 0.0078 0.0345 -0.0265 0.0595 0.0527 0.4805 0.0402 0.5869
8 C1 2pz 0.1609 0.0089 -0.0377 -0.0335 -0.0239 -0.2548 0.1229 0.2465
9 C1 *pz 0.0880 0.0088 -0.0280 -0.0302 -0.0653 -0.1974 0.2094 1.0022
10 C1 *200 -0.0069 -0.0035 0.0010 0.0005 -0.0023 0.0036 0.0039 0.0249
11 C1 *110 0.0093 -0.0022 -0.0016 -0.0043 0.0052 -0.0069 -0.0045 -0.0458
12 C1 *101 0.0021 -0.0008 -0.0069 0.0025 0.0353 -0.0143 -0.0044 -0.1535
13 C1 *020 0.0061 0.0019 -0.0009 -0.0016 0.0025 -0.0027 -0.0016 -0.0257
14 C1 *011 0.0021 0.0031 -0.0021 0.0014 0.0139 -0.0052 0.0039 -0.0624
15 C1 *002 0.0012 0.0024 0.0000 0.0008 -0.0008 -0.0002 0.0002 0.0013
16 C2 1s -0.0019 -0.0126 0.0018 -0.0350 0.0038 0.0008 0.0073 -0.0155
17 C2 2s 0.0024 0.0217 -0.0033 0.0633 -0.0099 -0.0032 -0.0291 0.0005
18 C2 *s 0.0030 0.0441 -0.0126 0.2877 -0.0241 -0.0620 -0.0920 0.1867
19 C2 2px 0.0790 -0.1318 0.0012 -0.1434 0.0344 0.0276 0.0347 -0.0155
20 C2 *px 0.0668 -0.0296 -0.0029 -0.0403 -0.0077 -0.0433 -0.0838 -0.5033
21 C2 2py -0.3306 -0.1411 0.0209 0.0794 -0.0687 -0.0559 -0.0446 0.0619
22 C2 *py -0.1971 -0.0644 0.0131 0.1206 -0.0404 -0.0799 -0.0094 0.1225
23 C2 2pz 0.0790 0.0058 0.0879 -0.0439 -0.4686 0.0934 -0.6915 -0.3221
24 C2 *pz 0.0455 0.0020 0.0437 -0.0385 -0.4313 0.1757 -0.0139 0.0443
25 C2 *200 -0.0048 -0.0092 0.0010 -0.0006 -0.0041 -0.0139 0.0002 -0.0409
26 C2 *110 0.0071 -0.0073 -0.0018 -0.0025 0.0091 0.0272 0.0031 0.0857
27 C2 *101 0.0045 0.0004 -0.0101 -0.0017 -0.0016 -0.0080 -0.0498 0.2469
28 C2 *020 0.0063 0.0093 -0.0011 0.0002 0.0048 0.0149 0.0100 0.0395
29 C2 *011 0.0046 0.0010 0.0061 -0.0014 -0.0123 0.0020 0.0313 -0.0110
30 C2 *002 -0.0001 -0.0001 0.0000 -0.0005 -0.0002 0.0000 -0.0072 -0.0019
31 C3 1s -0.0096 0.0265 -0.0042 0.0060 0.0126 0.0312 -0.0058 0.0391
32 C3 2s 0.0221 -0.0728 0.0086 -0.0012 -0.0295 -0.0785 0.0121 -0.1100
33 C3 *s 0.0652 -0.0014 0.0109 -0.0709 -0.0469 -0.1609 -0.0327 -0.6380
34 C3 2px -0.2511 0.2507 0.0147 0.0350 -0.0597 -0.1073 0.0326 -0.0932
35 C3 *px -0.0390 0.0622 0.0054 -0.0921 -0.0034 0.0099 0.0833 0.0150
36 C3 2py 0.1466 0.2203 -0.0024 -0.1313 0.0384 0.0551 -0.0092 0.0890
37 C3 *py 0.0540 0.0686 -0.0025 -0.0066 0.0184 0.0467 0.0502 0.3598
38 C3 2pz 0.0297 0.0027 0.3101 0.0026 -0.1126 0.1137 0.4024 -0.1082
39 C3 *pz 0.0185 0.0019 0.2173 0.0015 -0.0502 0.0974 0.5228 -0.0756
40 C3 *200 -0.0027 -0.0110 -0.0002 0.0189 -0.0021 0.0002 0.0025 0.0063
41 C3 *110 0.0081 -0.0160 0.0005 -0.0321 0.0063 0.0089 0.0040 0.0233
42 C3 *101 0.0028 -0.0002 -0.0222 -0.0035 -0.0362 0.0140 0.0365 -0.0515
43 C3 *020 0.0042 0.0106 0.0003 -0.0188 0.0026 0.0006 -0.0027 -0.0064
44 C3 *011 -0.0021 -0.0008 -0.0141 0.0004 0.0054 -0.0015 -0.0053 0.0556
45 C3 *002 -0.0014 0.0022 -0.0004 0.0009 -0.0003 -0.0005 -0.0006 -0.0099
46 O4 1s 0.0386 -0.0560 -0.0009 0.0004 0.0002 -0.0041 -0.0044 -0.0167
47 O4 2s -0.0839 0.1201 0.0012 0.0095 -0.0031 -0.0002 -0.0080 -0.0198
48 O4 *s -0.1647 0.2599 0.0071 -0.0471 0.0086 0.0663 0.1040 0.3308
49 O4 2px 0.1345 -0.4294 -0.0095 -0.2012 0.0362 0.0588 0.0033 0.0713
50 O4 *px 0.0742 -0.2667 -0.0048 -0.1689 0.0307 0.0648 0.0348 0.1447
51 O4 2py 0.2163 -0.0901 -0.0264 0.5509 -0.0397 -0.0186 0.0137 -0.0042
52 O4 *py 0.1337 -0.0549 -0.0191 0.4226 -0.0338 -0.0120 0.0171 0.0271
53 O4 2pz 0.0152 -0.0036 0.4747 0.0334 0.2442 -0.0969 -0.3164 0.1872
54 O4 *pz 0.0066 -0.0023 0.3528 0.0276 0.2278 -0.1093 -0.3125 -0.0209
55 O4 *200 0.0038 -0.0175 -0.0005 -0.0055 0.0005 -0.0008 -0.0036 -0.0072
56 O4 *110 0.0147 -0.0110 -0.0014 0.0160 -0.0001 0.0015 -0.0010 -0.0006
57 O4 *101 0.0016 -0.0005 0.0327 0.0016 0.0094 -0.0008 0.0049 0.0125
58 O4 *020 0.0041 0.0022 -0.0006 0.0090 -0.0008 -0.0015 -0.0042 -0.0131
59 O4 *011 0.0008 -0.0001 0.0132 0.0011 0.0047 -0.0009 -0.0048 0.0033
60 O4 *002 -0.0006 0.0018 0.0004 0.0020 -0.0006 -0.0024 -0.0034 -0.0118
61 H5 1s 0.0849 0.0403 -0.0342 0.0126 0.0870 -0.0376 -0.0093 -0.2439
62 H5 *s 0.0636 0.0377 -0.0214 0.0092 0.1602 -0.1191 -0.1482 -0.9287
63 H5 *px -0.0008 0.0018 0.0004 -0.0001 0.0002 -0.0059 -0.0064 -0.0140
64 H5 *py -0.0038 -0.0007 0.0005 0.0007 0.0016 0.0111 -0.0025 0.0081
65 H5 *pz -0.0017 -0.0018 0.0010 -0.0012 -0.0024 -0.0065 0.0017 -0.0013
66 H6 1s -0.0601 0.0328 0.0324 0.0101 -0.0900 0.0337 0.0035 0.2523
67 H6 *s -0.0382 0.0349 0.0224 0.0036 -0.1792 0.1454 0.2136 1.0289
68 H6 *px 0.0035 0.0010 -0.0007 -0.0007 -0.0011 -0.0034 0.0067 0.0082
69 H6 *py -0.0014 0.0012 -0.0002 0.0016 0.0009 0.0117 0.0039 0.0141
70 H6 *pz -0.0006 0.0022 0.0007 -0.0004 -0.0024 -0.0064 0.0009 -0.0007
71 H7 1s 0.0893 0.1287 0.0007 -0.1528 0.0211 0.0052 -0.0169 -0.0321
72 H7 *s 0.0665 0.1257 0.0034 -0.1965 0.0363 0.0517 -0.0290 -0.1029
73 H7 *px -0.0036 0.0038 0.0002 0.0004 -0.0003 -0.0001 0.0008 0.0031
74 H7 *py -0.0037 -0.0056 0.0001 0.0040 -0.0003 0.0004 0.0000 -0.0020
75 H7 *pz 0.0008 0.0004 0.0055 -0.0003 -0.0031 0.0034 0.0095 0.0101
76 H8 1s 0.2024 0.1247 -0.0181 -0.0073 0.0524 0.1009 -0.0022 0.0665
77 H8 *s 0.1223 0.1104 -0.0122 -0.0292 0.0476 0.1430 -0.0039 0.1473
78 H8 *px 0.0043 0.0002 -0.0001 -0.0011 0.0005 -0.0017 -0.0013 -0.0159
79 H8 *py 0.0095 0.0061 -0.0008 -0.0004 0.0018 0.0007 -0.0018 -0.0055
80 H8 *pz 0.0019 0.0002 0.0018 -0.0011 -0.0111 0.0045 -0.0064 0.0075
--
Von Neumann Entropy (Root 1) = 0.41656
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9968 1.9965 1.9968 1.9957 0.5248 0.5261 0.5497 0.5246
2s 0.7108 0.6567 0.6966 0.9121 0.0000 0.0000 0.0000 0.0000
2px 0.7623 0.7266 0.7102 0.8818 0.0000 0.0000 0.0000 0.0000
2pz 0.6540 0.5467 0.3861 0.7766 0.0000 0.0000 0.0000 0.0000
2py 0.5794 0.7155 0.7269 1.0975 0.0000 0.0000 0.0000 0.0000
*s 0.5857 0.5450 0.4152 0.9977 0.2672 0.2653 0.3307 0.2817
*px 0.2630 0.1488 0.0736 0.5301 0.0025 0.0054 0.0012 0.0018
*pz 0.3979 0.4395 0.3137 0.6272 0.0068 0.0070 0.0013 0.0025
*py 0.3541 0.3312 0.2190 0.7144 0.0053 0.0022 0.0104 0.0098
*200 0.0141 0.0236 0.0354 0.0157 0.0000 0.0000 0.0000 0.0000
*110 0.0062 0.0154 0.0290 0.0069 0.0000 0.0000 0.0000 0.0000
*101 0.0139 0.0050 0.0173 0.0088 0.0000 0.0000 0.0000 0.0000
*020 -0.0092 0.0181 0.0183 0.0023 0.0000 0.0000 0.0000 0.0000
*011 0.0056 0.0020 0.0029 0.0015 0.0000 0.0000 0.0000 0.0000
*002 0.0005 -0.0180 -0.0224 -0.0010 0.0000 0.0000 0.0000 0.0000
Total 6.3352 6.1525 5.6187 8.5672 0.8066 0.8060 0.8933 0.8205
N-E -0.3352 -0.1525 0.3813 -0.5672 0.1934 0.1940 0.1067 0.1795
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 4.4290E+00 Y= 8.7651E-01 Z= 4.7888E-02 Total= 4.5151E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.7543E+01 XY= -3.8904E-01 XZ= -3.0397E-01 YY= -2.2239E+01
YZ= 5.6602E-01 ZZ= -2.3407E+01
In traceless form (Debye*Ang)
XX= -4.7204E+00 XY= -5.8356E-01 XZ= -4.5595E-01 YY= 3.2368E+00
YZ= 8.4903E-01 ZZ= 1.4836E+00
--
Von Neumann Entropy (Root 2) = 0.62246
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9968 1.9965 1.9967 1.9957 0.5375 0.5384 0.5486 0.4998
2s 0.7109 0.6567 0.6897 0.9121 0.0000 0.0000 0.0000 0.0000
2px 0.7271 0.7239 0.6898 0.8752 0.0000 0.0000 0.0000 0.0000
2pz 0.6095 0.6904 0.4457 0.8408 0.0000 0.0000 0.0000 0.0000
2py 0.4142 0.7030 0.7201 1.0948 0.0000 0.0000 0.0000 0.0000
*s 0.5853 0.5459 0.4111 0.9980 0.2802 0.2844 0.3256 0.2647
*px 0.2397 0.1508 0.0746 0.5271 0.0028 0.0051 0.0012 0.0019
*pz 0.2975 0.5946 0.3650 0.6700 0.0064 0.0065 0.0017 0.0041
*py 0.2550 0.3295 0.2175 0.7124 0.0046 0.0021 0.0104 0.0098
*200 0.0143 0.0219 0.0351 0.0157 0.0000 0.0000 0.0000 0.0000
*110 0.0067 0.0124 0.0283 0.0069 0.0000 0.0000 0.0000 0.0000
*101 0.0229 0.0043 0.0228 0.0084 0.0000 0.0000 0.0000 0.0000
*020 -0.0090 0.0170 0.0188 0.0023 0.0000 0.0000 0.0000 0.0000
*011 0.0070 0.0018 0.0029 0.0014 0.0000 0.0000 0.0000 0.0000
*002 0.0005 -0.0180 -0.0224 -0.0010 0.0000 0.0000 0.0000 0.0000
Total 5.8785 6.4306 5.6954 8.6597 0.8315 0.8366 0.8876 0.7802
N-E 0.1215 -0.4306 0.3046 -0.6597 0.1685 0.1634 0.1124 0.2198
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 8.1086E+00 Y= 1.2327E+00 Z= -6.5544E-02 Total= 8.2021E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.3843E+01 XY= -4.2923E-01 XZ= -2.0687E-01 YY= -2.1288E+01
YZ= 3.4010E-01 ZZ= -2.4572E+01
In traceless form (Debye*Ang)
XX= -9.1316E-01 XY= -6.4385E-01 XZ= -3.1031E-01 YY= 2.9192E+00
YZ= 5.1015E-01 ZZ= -2.0061E+00
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Sun Mar 7 12:26:25 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.rasscf.molden.2 Molcas21.Singlet.rasscf.molden.1 Molcas21.Singlet.rasscf.molden Molcas21.Singlet.RasOrb.2 Molcas21.Singlet.RasOrb.1
Molcas21.Singlet.RasOrb Molcas21.Singlet.rasscf.h5 Molcas21.Singlet.SpdOrb.2 Molcas21.Singlet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 1 second ---
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:25 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804931
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:25 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:26:25 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804956
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 0.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 80
Number of Orbitals 80
Number of configurations 10
Number of combinations 10
Natural orbitals are used in the last CI
RASSCF state energy = -190.5459610714
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 2
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
Warning perturbation number 1 might diverge
1 1.832225305E-01 6.663047384E-02 2.523202069E-02 1.440410297E-03 1.824412275E-03
2 4.339407964E-02 3.725792925E-02 9.935825677E-03 1.701453978E-04 6.030890419E-04
3 1.360202348E-02 1.981689461E-02 5.795506404E-03 8.398247449E-05 1.583905195E-04
4 4.579087253E-03 1.200287411E-02 4.170215612E-03 3.142552217E-05 5.016874127E-05
5 6.905295134E-04 4.321341508E-03 1.486950376E-03 4.203075104E-06 8.101396054E-06
6 1.568129003E-04 2.028467158E-03 5.879509792E-04 5.412800561E-07 2.252952155E-06
7 3.674965255E-05 7.939986039E-04 5.066713106E-04 3.348520190E-07 3.199860887E-07
8 7.511222357E-06 5.296709002E-04 1.317302264E-04 2.744985156E-08 1.063918121E-07
9 1.771676872E-06 2.463896567E-04 7.073259684E-05 1.113321831E-08 2.043610138E-08
10 5.057024256E-07 1.334976187E-04 4.341200006E-05 2.907855710E-09 6.103201442E-09
Perturbation no: 1 converged in 10 steps.
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 7.7497E+00 Y= 1.1409E+00 Z= -1.0966E-01 Total= 7.8340E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.4013E+01 XY= -3.3849E-01 XZ= -2.0292E-01 YY= -2.1243E+01
YZ= 5.2669E-01 ZZ= -2.4513E+01
In traceless form (Debye*Ang)
XX= -1.1346E+00 XY= -5.0774E-01 XZ= -3.0438E-01 YY= 3.0195E+00
YZ= 7.9003E-01 ZZ= -1.8849E+00
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:26:25 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:25 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 804981
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for contributions to the gradient: 0.100E-06
********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************
Irreducible representation : a
Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I
Basis Label Type Center Phase
1 C1 x 1 1
2 C1 y 1 1
3 C1 z 1 1
4 C2 x 2 1
5 C2 y 2 1
6 C2 z 2 1
7 C3 x 3 1
8 C3 y 3 1
9 C3 z 3 1
10 O4 x 4 1
11 O4 y 4 1
12 O4 z 4 1
13 H5 x 5 1
14 H5 y 5 1
15 H5 z 5 1
16 H6 x 6 1
17 H6 y 6 1
18 H6 z 6 1
19 H7 x 7 1
20 H7 y 7 1
21 H7 z 7 1
22 H8 x 8 1
23 H8 y 8 1
24 H8 z 8 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -3.06235263334456E-02 -9.01151470168315E-03 -8.43819991358530E-03
C2 3.98314020667674E-02 3.21776661633155E-03 3.88377668291395E-03
C3 1.02540915704706E-01 4.81532005707486E-02 4.06501855005313E-02
O4 -8.94839176961284E-02 -3.49518679830014E-02 -1.05413017159830E-02
H5 -1.76079577110919E-02 1.51944051440913E-02 -1.38004143875077E-02
H6 -5.40444307059573E-04 -2.25495650699790E-02 1.81389078187697E-02
H7 -7.10162784089736E-03 -5.16500291829392E-03 -5.21159281321787E-03
H8 2.98515611707628E-03 5.11257834183043E-03 -2.46813611719112E-02
------------------------------------------------------------------------------------------
--- Stop Module: alaska at Sun Mar 7 12:26:26 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> EXPORT SubProject = .Triplet
--- Start Module: seward at Sun Mar 7 12:26:26 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Orbital angular momentum around ( 0.0008 0.0135 0.0007 )
Velocity quadrupole around ( 0.0008 0.0135 0.0007 )
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Nuclear Potential Energy 101.65353582 au
Basis set specifications :
Symmetry species a
Basis functions 80
Input file to MOLDEN was generated!
--- Stop Module: seward at Sun Mar 7 12:26:29 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.GssOrb Molcas21.Triplet.guessorb.h5 Molcas21.Triplet.guessorb.molden xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.GssOrb
--- Start Module: rasscf at Sun Mar 7 12:26:29 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805061
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Header of the ONEINT file:
--------------------------
Integrals generated by Gateway/Seward, Sun Mar 7 12:26:27 2021
OrdInt status: non-squared
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 C1 1.87894000 0.12454000 -0.00668000
2 C2 0.61590000 -0.40768000 0.01141000
3 C3 -0.55583000 0.38967000 0.01042000
4 O4 -1.75566000 -0.09794000 -0.00715000
5 H5 2.22317000 0.77899000 0.77436000
6 H6 2.57377000 -0.08669000 -0.79670000
7 H7 -0.46739000 1.46344000 -0.02047000
8 H8 0.46961000 -1.47383000 -0.00370000
-----------------------------------------------------
Nuclear repulsion energy = 101.65353582
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 1.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 6
Number of determinants 6
Number of root(s) required 2
Root chosen for geometry opt. 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
max. size of the explicit Hamiltonian 6
--
++ Optimization specifications:
----------------------------
RASSCF algorithm: Conventional
Maximum number of macro iterations 200
Maximum number of SX iterations 100
Threshold for RASSCF energy 0.100E-07
Threshold for max MO rotation 0.100E+00
Threshold for max BLB element 0.100E-03
Level shift parameter 0.500E+00
Make Quasi-Newton update
--
Orbitals from runfile: guessorb orbitals
The MO-coefficients are taken from guessorb on runfile
Total molecular charge 0.00
************************************************************************************************************************
* *
* Wave function control section *
* *
************************************************************************************************************************
RASSCF iterations: Energy and convergence statistics
----------------------------------------------------
Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
iter iter root energy change param element value shift minimum type update hh:mm:ss
Nr of preliminary CI iterations: 1
1 1 100 0 -189.99436919 0.00E+00 0.29E+00* 13 18 1 -0.31E+00* 0.36 0.00 SX NO 0:00:00
2 1 100 0 -190.45118865 -0.46E+00* 0.18E+00* 5 18 1 -0.92E-01* 0.24 0.00 SX NO 0:00:00
3 1 59 0 -190.52603623 -0.75E-01* -0.72E-01 12 15 1 0.49E-01* 0.23 0.00 SX NO 0:00:00
4 1 51 0 -190.54497661 -0.19E-01* -0.63E-01 14 15 1 -0.22E-01* 0.21 0.00 SX NO 0:00:00
5 1 43 0 -190.55201937 -0.70E-02* -0.93E-01 14 15 1 -0.17E-01* 0.21 1.64 QN YES 0:00:00
6 1 34 0 -190.55646400 -0.44E-02* -0.51E-01 14 15 1 -0.11E-01* 0.20 1.71 LS YES 0:00:00
7 1 31 0 -190.55719051 -0.73E-03* 0.66E-01 14 15 1 -0.75E-02* 0.19 1.08 QN YES 0:00:00
8 1 29 0 -190.55801018 -0.82E-03* 0.14E+00* 14 15 1 -0.60E-02* 0.19 2.06 QN YES 0:00:00
9 1 26 0 -190.55896958 -0.96E-03* 0.13E+00* 14 16 1 0.44E-02* 0.19 1.62 QN YES 0:00:00
10 1 25 0 -190.55937755 -0.41E-03* 0.86E-01 14 16 1 0.40E-02* 0.19 1.49 QN YES 0:00:00
11 1 24 0 -190.55954247 -0.16E-03* 0.61E-01 14 16 1 0.28E-02* 0.19 1.58 QN YES 0:00:00
12 1 23 0 -190.55963651 -0.94E-04* 0.36E-01 14 16 1 0.15E-02* 0.19 1.75 QN YES 0:00:00
13 1 20 0 -190.55969238 -0.56E-04* -0.24E-01 9 15 1 -0.74E-03* 0.19 1.53 QN YES 0:00:00
14 1 20 0 -190.55971326 -0.21E-04* -0.17E-01 12 16 1 0.24E-03* 0.19 1.36 QN YES 0:00:00
15 1 19 0 -190.55971949 -0.62E-05* -0.97E-02 9 16 1 -0.21E-03* 0.19 1.34 QN YES 0:00:00
16 1 18 0 -190.55972149 -0.20E-05* 0.48E-02 9 16 1 -0.16E-03* 0.19 1.38 QN YES 0:00:00
17 1 16 0 -190.55972211 -0.62E-06* 0.35E-02 9 17 1 -0.62E-04 0.19 1.43 QN YES 0:00:00
18 1 14 0 -190.55972230 -0.19E-06* 0.27E-02 13 24 1 0.24E-04 0.19 1.45 QN YES 0:00:00
19 1 13 0 -190.55972238 -0.77E-07* 0.21E-02 9 16 1 0.29E-04 0.19 1.46 QN YES 0:00:00
20 1 13 0 -190.55972241 -0.36E-07* 0.11E-02 9 17 1 0.23E-04 0.19 1.47 QN YES 0:00:00
21 1 11 0 -190.55972242 -0.13E-07* -0.47E-03 9 17 1 0.11E-04 0.19 1.40 QN YES 0:00:00
22 1 10 0 -190.55972243 -0.38E-08 0.31E-03 11 15 1 0.31E-05 0.19 1.45 QN YES 0:00:00
Convergence after 22 iterations
23 1 10 0 -190.55972243 -0.13E-08 0.31E-03 9 16 1 -0.43E-05 0.19 1.45 QN YES 0:00:00
************************************************************************************************************************
Wave function printout:
occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
************************************************************************************************************************
Note: transformation to natural orbitals
has been made, which may change the order of the CSFs.
printout of CI-coefficients larger than 0.05 for root 1
energy= -190.664074
conf/sym 1111 Coeff Weight
1 uu00 0.98321 0.96670
2 u0u0 0.18090 0.03273
printout of CI-coefficients larger than 0.05 for root 2
energy= -190.455371
conf/sym 1111 Coeff Weight
1 uu00 -0.18137 0.03289
2 u0u0 0.98068 0.96173
5 0u0u 0.07325 0.00537
Natural orbitals and occupation numbers for root 1
sym 1: 0.999707 0.999707 0.000293 0.000293
Natural orbitals and occupation numbers for root 2
sym 1: 0.994909 0.005091 0.994909 0.005091
************************************************************************************************************************
* *
* Final results *
* *
************************************************************************************************************************
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 1.0
State symmetry 1
--
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Secondary orbitals 62
Deleted orbitals 0
Number of basis functions 80
--
++ CI expansion specifications:
----------------------------
Number of CSFs 6
Number of determinants 6
Number of root(s) required 2
CI roots used 1 2
weights 0.500 0.500
highest root included in the CI 2
Root passed to geometry opt. 2
--
++ Final optimization conditions:
------------------------------
Average CI energy -190.55972243
RASSCF energy for state 2 -190.45537101
Super-CI energy -0.00000000
RASSCF energy change -0.00000000
Max change in MO coefficients -0.693E-03
Max non-diagonal density matrix element 0.308E-03
Maximum BLB matrix element -0.427E-05
(orbital pair 9, 16 in symmetry 1)
Norm of electronic gradient 0.108E+00
--
Final state energy(ies):
------------------------
:: RASSCF root number 1 Total energy: -190.66407385
:: RASSCF root number 2 Total energy: -190.45537101
++ Molecular orbitals:
-------------------
Pseudonatural active orbitals and approximate occupation numbers
Molecular orbitals for symmetry species 1: a
Orbital 1 2 3 4 5 6 7 8 9 10
Energy -20.5357 -11.2994 -11.2978 -11.2666 -1.3035 -1.1050 -0.9053 -0.7815 -0.6726 -0.6575
Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
1 C1 1s 0.0000 0.4408 0.8927 0.0005 -0.0082 -0.1419 -0.1324 -0.0382 0.0062 -0.0021
2 C1 2s 0.0000 0.0122 0.0248 -0.0003 0.0184 0.2766 0.2599 0.0745 -0.0072 0.0024
3 C1 *s -0.0001 -0.0014 -0.0115 0.0003 0.0080 0.1952 0.2591 0.0996 -0.0386 0.0077
4 C1 2px -0.0000 0.0001 -0.0004 0.0000 -0.0113 -0.1021 0.0781 0.1160 -0.3574 0.0167
5 C1 *px 0.0001 -0.0015 0.0015 -0.0003 0.0032 -0.0090 0.0209 0.0347 -0.1338 0.0020
6 C1 2py -0.0000 0.0001 -0.0002 -0.0000 -0.0021 -0.0396 0.0119 0.1176 -0.0637 0.2160
7 C1 *py 0.0000 -0.0004 0.0005 0.0001 -0.0032 -0.0022 0.0001 0.0315 -0.0186 0.0988
8 C1 2pz 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0019 -0.0068 0.0367 0.1213 0.3007
9 C1 *pz -0.0000 0.0000 -0.0001 0.0001 -0.0021 0.0013 -0.0030 0.0151 0.0574 0.1488
10 C1 *200 0.0000 -0.0007 -0.0007 0.0001 0.0008 0.0075 -0.0018 -0.0020 0.0070 -0.0039
11 C1 *110 0.0000 -0.0000 0.0004 0.0000 0.0005 0.0104 0.0039 -0.0071 0.0102 0.0023
12 C1 *101 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0023 -0.0044 -0.0007 0.0082 0.0105
13 C1 *020 0.0000 -0.0007 -0.0011 -0.0000 -0.0002 -0.0037 -0.0019 -0.0020 -0.0005 0.0023
14 C1 *011 -0.0000 0.0001 0.0003 0.0000 0.0001 0.0048 0.0092 0.0069 -0.0077 0.0075
15 C1 *002 0.0000 -0.0006 -0.0010 -0.0001 0.0001 -0.0029 0.0025 0.0039 -0.0080 0.0021
16 C2 1s -0.0000 0.8924 -0.4412 -0.0148 -0.0305 -0.1582 0.0760 0.0820 -0.0170 -0.0079
17 C2 2s 0.0000 0.0250 -0.0123 -0.0003 0.0592 0.3124 -0.1559 -0.1646 0.0377 0.0170
18 C2 *s -0.0001 -0.0112 0.0076 0.0034 0.0365 0.2210 -0.1432 -0.1946 0.0063 0.0435
19 C2 2px 0.0000 0.0003 -0.0004 0.0002 -0.0310 0.0713 0.2197 -0.0788 0.2871 -0.1545
20 C2 *px 0.0001 0.0002 0.0017 -0.0010 -0.0119 0.0131 0.0404 -0.0290 0.0910 -0.0556
21 C2 2py 0.0000 0.0002 -0.0001 -0.0002 0.0164 0.0609 -0.0209 0.2175 0.1858 0.0777
22 C2 *py -0.0001 -0.0017 0.0003 0.0015 -0.0045 0.0088 0.0056 0.0835 0.0773 0.0440
23 C2 2pz 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0020 -0.0037 0.0118 0.0248 0.0763
24 C2 *pz 0.0000 0.0001 0.0000 -0.0001 0.0003 -0.0012 -0.0017 0.0043 0.0066 0.0195
25 C2 *200 -0.0000 -0.0009 0.0001 -0.0003 0.0041 0.0082 0.0014 0.0016 0.0036 -0.0007
26 C2 *110 -0.0000 0.0000 -0.0001 0.0002 -0.0039 0.0042 0.0164 -0.0088 0.0130 -0.0024
27 C2 *101 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0003 -0.0004 0.0007 0.0027 0.0076
28 C2 *020 0.0000 -0.0009 0.0003 -0.0003 -0.0002 0.0016 -0.0051 -0.0037 -0.0042 0.0008
29 C2 *011 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0005 0.0046
30 C2 *002 -0.0000 -0.0013 0.0006 -0.0001 -0.0016 -0.0083 0.0032 0.0033 -0.0010 -0.0002
31 C3 1s -0.0000 0.0126 -0.0068 0.9956 -0.1061 -0.0439 0.1049 -0.1064 0.0279 0.0248
32 C3 2s 0.0005 0.0001 -0.0004 0.0270 0.1983 0.0892 -0.2108 0.2156 -0.0624 -0.0482
33 C3 *s 0.0000 0.0039 -0.0011 -0.0086 0.0678 0.0503 -0.1690 0.1979 -0.0428 -0.0726
34 C3 2px -0.0002 -0.0001 0.0000 -0.0001 -0.1203 0.1195 -0.1486 0.0333 0.0140 0.1073
35 C3 *px 0.0003 0.0022 0.0009 -0.0028 0.0196 0.0119 -0.0520 0.0362 -0.0050 -0.0022
36 C3 2py -0.0000 0.0000 -0.0001 -0.0006 -0.0643 -0.0219 0.0321 0.1493 0.1578 -0.1866
37 C3 *py 0.0001 -0.0005 0.0004 -0.0003 0.0132 0.0018 -0.0092 0.0512 0.0431 -0.0703
38 C3 2pz -0.0000 0.0000 0.0000 -0.0001 -0.0027 0.0003 -0.0002 -0.0009 0.0070 0.0341
39 C3 *pz -0.0000 -0.0001 -0.0001 0.0001 -0.0001 0.0006 0.0011 0.0005 0.0038 0.0196
40 C3 *200 -0.0002 -0.0002 0.0001 -0.0007 0.0129 0.0022 0.0002 -0.0012 0.0023 0.0018
41 C3 *110 -0.0002 0.0001 -0.0001 0.0001 0.0158 -0.0124 0.0143 0.0020 0.0018 -0.0064
42 C3 *101 -0.0000 0.0000 -0.0000 0.0000 0.0007 -0.0003 0.0000 0.0002 0.0003 0.0011
43 C3 *020 -0.0000 -0.0003 0.0001 -0.0010 -0.0044 0.0016 -0.0040 0.0028 -0.0021 -0.0021
44 C3 *011 -0.0000 0.0000 -0.0000 -0.0000 0.0005 -0.0002 0.0003 -0.0010 -0.0011 -0.0010
45 C3 *002 -0.0000 -0.0001 -0.0000 -0.0014 -0.0079 -0.0018 0.0044 -0.0040 0.0010 0.0012
46 O4 1s 0.9948 -0.0000 -0.0001 -0.0002 -0.1957 0.0469 -0.0622 0.0459 -0.0333 -0.0176
47 O4 2s 0.0208 -0.0002 -0.0003 0.0005 0.4373 -0.1064 0.1452 -0.1070 0.0747 0.0420
48 O4 *s 0.0039 0.0007 0.0017 -0.0016 0.4227 -0.1133 0.1658 -0.1410 0.1267 0.0551
49 O4 2px 0.0012 -0.0000 -0.0000 0.0002 0.1063 0.0019 -0.0654 0.0730 -0.1592 -0.0240
50 O4 *px -0.0003 0.0001 0.0004 -0.0012 0.0534 0.0003 -0.0360 0.0421 -0.0914 -0.0155
51 O4 2py 0.0005 -0.0000 -0.0000 0.0001 0.0404 -0.0099 -0.0011 0.0942 0.0489 -0.1533
52 O4 *py -0.0001 0.0002 0.0002 -0.0007 0.0182 -0.0038 -0.0029 0.0504 0.0299 -0.0919
53 O4 2pz 0.0000 -0.0000 -0.0000 0.0000 0.0015 -0.0005 -0.0003 -0.0005 0.0017 0.0232
54 O4 *pz -0.0000 0.0000 0.0001 -0.0000 0.0005 -0.0005 -0.0006 -0.0005 0.0016 0.0143
55 O4 *200 -0.0022 0.0000 -0.0001 -0.0001 0.0095 -0.0003 -0.0030 0.0025 -0.0078 0.0009
56 O4 *110 0.0000 0.0000 0.0000 -0.0002 0.0074 -0.0011 -0.0015 0.0080 0.0003 -0.0099
57 O4 *101 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0001 0.0000 0.0000 0.0003 0.0020
58 O4 *020 -0.0021 -0.0000 -0.0001 0.0000 0.0004 -0.0010 0.0021 0.0005 0.0023 -0.0025
59 O4 *011 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0001 0.0001 0.0005
60 O4 *002 -0.0023 -0.0001 -0.0001 0.0002 -0.0018 0.0002 0.0010 -0.0011 0.0008 0.0009
61 H5 1s 0.0000 -0.0002 -0.0001 -0.0001 0.0040 0.0758 0.1214 0.1069 -0.0456 0.2187
62 H5 *s -0.0000 0.0012 0.0017 -0.0000 0.0014 0.0135 0.0501 0.0599 -0.0350 0.1448
63 H5 *px -0.0000 -0.0000 0.0000 0.0000 -0.0004 -0.0035 -0.0025 -0.0017 -0.0039 -0.0047
64 H5 *py 0.0000 -0.0000 0.0001 -0.0000 -0.0001 -0.0050 -0.0063 -0.0036 0.0009 -0.0070
65 H5 *pz 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0053 -0.0077 -0.0059 0.0037 -0.0078
66 H6 1s 0.0000 -0.0002 -0.0002 0.0000 0.0026 0.0752 0.1337 0.0501 -0.1929 -0.1535
67 H6 *s -0.0000 0.0012 0.0016 0.0001 -0.0022 0.0149 0.0530 0.0278 -0.1316 -0.1003
68 H6 *px -0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0058 -0.0067 -0.0009 0.0041 0.0077
69 H6 *py -0.0000 -0.0000 -0.0001 0.0000 0.0001 0.0009 0.0022 0.0023 -0.0035 0.0008
70 H6 *pz -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0052 0.0086 0.0031 -0.0087 -0.0046
71 H7 1s -0.0001 -0.0001 -0.0001 -0.0001 0.0342 0.0253 -0.0731 0.1700 0.0559 -0.1224
72 H7 *s -0.0001 -0.0002 0.0001 0.0021 -0.0026 0.0028 -0.0198 0.0878 0.0429 -0.0806
73 H7 *px 0.0001 -0.0001 -0.0001 0.0002 -0.0020 0.0010 -0.0008 0.0005 0.0003 0.0018
74 H7 *py 0.0000 -0.0001 0.0000 0.0001 -0.0057 -0.0022 0.0064 -0.0123 -0.0031 0.0071
75 H7 *pz 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0004 0.0003 0.0005
76 H8 1s -0.0000 -0.0002 -0.0000 0.0000 0.0137 0.0808 -0.0655 -0.1823 -0.1118 -0.0243
77 H8 *s -0.0000 0.0013 -0.0008 0.0004 -0.0013 0.0144 -0.0186 -0.0905 -0.0681 -0.0098
78 H8 *px -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0021 0.0016 -0.0035 0.0026 -0.0032
79 H8 *py -0.0000 -0.0001 0.0002 0.0002 0.0019 0.0083 -0.0057 -0.0123 -0.0060 -0.0009
80 H8 *pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0000 0.0004 0.0015
Orbital 11 12 13 14 15 16 17 18
Energy -0.6066 -0.5605 -0.4671 -0.4126 0.0000 0.0000 0.0000 0.0000
Occ. No. 2.0000 2.0000 2.0000 2.0000 0.9970 0.5026 0.4974 0.0030
1 C1 1s -0.0032 0.0177 0.0004 -0.0065 -0.0008 0.0019 -0.0100 0.0405
2 C1 2s 0.0061 -0.0438 -0.0001 0.0088 -0.0006 -0.0011 -0.0031 0.0537
3 C1 *s 0.0080 -0.0399 -0.0017 0.0977 0.0298 -0.0110 0.1960 -0.7913
4 C1 2px -0.0147 0.1531 0.0149 -0.0345 -0.1694 -0.1083 -0.0291 -0.1278
5 C1 *px 0.0038 0.0578 0.0055 -0.0645 -0.1487 -0.1404 -0.0394 0.3007
6 C1 2py -0.0627 0.0619 -0.0454 -0.0391 0.3924 0.2376 0.1060 0.0360
7 C1 *py -0.0516 0.0358 -0.0317 -0.0259 0.3279 0.2334 0.2429 -0.9553
8 C1 2pz -0.2099 0.0014 -0.0432 0.0240 -0.2061 -0.2014 -0.0112 -0.4523
9 C1 *pz -0.1088 0.0045 -0.0422 0.0167 -0.1881 -0.2266 -0.0094 -1.0453
10 C1 *200 0.0066 -0.0035 0.0010 -0.0006 0.0003 0.0020 0.0003 0.0181
11 C1 *110 -0.0095 -0.0035 -0.0017 0.0047 -0.0001 -0.0030 -0.0067 0.0072
12 C1 *101 -0.0072 -0.0008 -0.0090 0.0013 0.0207 -0.0133 -0.0307 0.1452
13 C1 *020 -0.0060 0.0015 -0.0009 0.0018 0.0001 -0.0009 -0.0030 -0.0127
14 C1 *011 -0.0037 0.0031 -0.0029 -0.0001 0.0087 -0.0033 -0.0202 0.1032
15 C1 *002 -0.0008 0.0023 0.0001 -0.0009 -0.0004 0.0002 -0.0014 0.0185
16 C2 1s -0.0049 -0.0079 0.0010 0.0352 0.0004 0.0002 -0.0006 0.0000
17 C2 2s 0.0143 0.0119 -0.0012 -0.0704 -0.0030 -0.0018 0.0033 -0.0126
18 C2 *s 0.0205 0.0320 -0.0065 -0.2755 -0.0146 -0.0289 -0.0250 0.4128
19 C2 2px -0.0977 -0.1363 0.0030 0.1522 0.0144 0.0194 -0.0121 0.1109
20 C2 *px -0.0664 -0.0372 -0.0056 0.0418 -0.0058 -0.0106 -0.0059 -0.2539
21 C2 2py 0.3042 -0.1252 0.0101 -0.0933 -0.0398 -0.0251 0.0105 -0.0584
22 C2 *py 0.1835 -0.0545 0.0100 -0.1196 -0.0557 -0.0449 -0.0132 0.5000
23 C2 2pz -0.0486 0.0016 0.1290 -0.0074 -0.2825 0.3122 0.3849 0.1000
24 C2 *pz -0.0104 0.0002 0.0951 -0.0084 -0.1999 0.3031 0.5259 0.4781
25 C2 *200 0.0064 -0.0097 0.0008 -0.0012 -0.0098 -0.0068 -0.0032 -0.0113
26 C2 *110 -0.0101 -0.0074 -0.0020 0.0040 0.0190 0.0128 0.0081 0.0214
27 C2 *101 -0.0058 0.0004 -0.0125 0.0015 -0.0125 -0.0257 0.0267 -0.1711
28 C2 *020 -0.0077 0.0096 -0.0008 0.0016 0.0103 0.0069 0.0045 0.0147
29 C2 *011 -0.0040 0.0006 0.0068 -0.0001 -0.0084 0.0121 -0.0187 -0.0156
30 C2 *002 0.0000 -0.0002 -0.0000 0.0004 0.0001 0.0002 -0.0003 -0.0055
31 C3 1s 0.0116 0.0187 -0.0037 -0.0085 0.0218 0.0141 0.0150 -0.0289
32 C3 2s -0.0239 -0.0525 0.0084 0.0027 -0.0483 -0.0355 -0.0341 0.1670
33 C3 *s -0.0625 0.0146 0.0044 0.0818 -0.0950 -0.0627 -0.1043 -0.2570
34 C3 2px 0.2303 0.2402 0.0119 -0.0312 -0.0648 -0.0530 -0.0234 0.0996
35 C3 *px 0.0242 0.0589 0.0029 0.0853 -0.0087 0.0029 0.0178 -0.2938
36 C3 2py -0.1604 0.2314 0.0103 0.1535 0.0256 0.0253 0.0076 -0.0221
37 C3 *py -0.0645 0.0823 0.0079 0.0253 0.0175 0.0212 -0.0105 0.2310
38 C3 2pz -0.0207 -0.0037 0.3295 -0.0179 -0.0295 0.2354 -0.4224 -0.2577
39 C3 *pz -0.0152 -0.0030 0.2332 -0.0113 -0.0065 0.2222 -0.6193 -0.0682
40 C3 *200 0.0016 -0.0103 -0.0003 -0.0183 0.0007 -0.0002 0.0024 -0.0121
41 C3 *110 -0.0099 -0.0178 0.0002 0.0311 0.0044 0.0040 0.0018 0.0054
42 C3 *101 -0.0006 -0.0004 -0.0160 -0.0006 -0.0189 0.0399 -0.0111 0.0638
43 C3 *020 -0.0030 0.0090 0.0007 0.0180 0.0006 0.0003 -0.0002 0.0059
44 C3 *011 0.0019 -0.0010 -0.0158 0.0001 0.0005 -0.0039 -0.0156 -0.0137
45 C3 *002 0.0013 0.0024 -0.0007 -0.0006 -0.0006 -0.0001 -0.0012 0.0019
46 O4 1s -0.0336 -0.0512 -0.0014 -0.0001 -0.0024 -0.0019 -0.0032 0.0061
47 O4 2s 0.0749 0.1096 0.0022 -0.0125 0.0025 0.0002 0.0047 -0.0064
48 O4 *s 0.1344 0.2415 0.0111 0.0490 0.0254 0.0283 0.0352 -0.0746
49 O4 2px -0.1215 -0.4478 -0.0127 0.1898 0.0270 0.0325 0.0167 -0.0409
50 O4 *px -0.0696 -0.2777 -0.0069 0.1598 0.0281 0.0344 0.0188 0.0019
51 O4 2py -0.2265 -0.0588 -0.0240 -0.5541 0.0028 -0.0092 0.0067 -0.0112
52 O4 *py -0.1404 -0.0346 -0.0170 -0.4208 0.0016 -0.0075 0.0112 -0.0563
53 O4 2pz -0.0287 -0.0152 0.4369 -0.0016 0.1874 -0.3387 0.2429 0.0709
54 O4 *pz -0.0202 -0.0095 0.3199 -0.0001 0.1563 -0.3268 0.3292 0.0411
55 O4 *200 -0.0027 -0.0179 -0.0009 0.0041 -0.0004 -0.0001 -0.0008 0.0088
56 O4 *110 -0.0147 -0.0091 -0.0011 -0.0158 0.0011 0.0008 0.0008 -0.0045
57 O4 *101 -0.0021 -0.0010 0.0309 -0.0007 0.0073 -0.0097 -0.0021 -0.0336
58 O4 *020 -0.0037 0.0028 -0.0003 -0.0084 -0.0003 -0.0007 -0.0002 -0.0030
59 O4 *011 -0.0009 -0.0004 0.0107 -0.0005 0.0029 -0.0042 -0.0052 -0.0344
60 O4 *002 0.0010 0.0021 0.0003 -0.0024 -0.0007 -0.0012 -0.0010 0.0028
61 H5 1s -0.1282 0.0393 -0.0435 -0.0012 0.0482 -0.0444 -0.0759 0.2731
62 H5 *s -0.0966 0.0353 -0.0289 0.0063 0.0562 -0.0113 -0.3828 1.5730
63 H5 *px 0.0025 0.0014 0.0004 -0.0001 -0.0037 -0.0032 -0.0025 0.0100
64 H5 *py 0.0046 -0.0007 0.0006 -0.0001 0.0079 0.0073 0.0018 -0.0027
65 H5 *pz 0.0032 -0.0019 0.0011 0.0006 -0.0060 -0.0039 -0.0019 0.0042
66 H6 1s 0.1105 0.0369 0.0423 -0.0221 -0.0493 0.0436 0.0590 -0.1435
67 H6 *s 0.0789 0.0383 0.0348 -0.0194 -0.0670 0.0674 0.1530 -0.7989
68 H6 *px -0.0050 0.0005 -0.0007 0.0006 -0.0031 -0.0032 0.0020 -0.0093
69 H6 *py 0.0010 0.0013 -0.0002 -0.0009 0.0084 0.0069 0.0045 -0.0096
70 H6 *pz 0.0024 0.0022 0.0010 -0.0001 -0.0061 -0.0037 -0.0016 -0.0078
71 H7 1s -0.0976 0.1387 0.0073 0.1629 -0.0005 -0.0003 0.0053 0.0258
72 H7 *s -0.0716 0.1255 0.0073 0.1991 0.0280 0.0213 0.0541 -0.2608
73 H7 *px 0.0030 0.0035 0.0001 -0.0003 0.0002 -0.0002 0.0004 0.0011
74 H7 *py 0.0045 -0.0067 -0.0002 -0.0049 0.0007 0.0006 -0.0005 0.0010
75 H7 *pz -0.0007 0.0002 0.0064 -0.0001 -0.0014 0.0067 -0.0157 -0.0039
76 H8 1s -0.1798 0.1096 -0.0100 0.0201 0.0678 0.0442 0.0223 0.0416
77 H8 *s -0.1093 0.0978 -0.0042 0.0484 0.0827 0.0613 0.0707 0.0652
78 H8 *px -0.0039 -0.0000 0.0001 0.0012 -0.0001 -0.0002 -0.0020 0.0146
79 H8 *py -0.0079 0.0051 -0.0004 0.0006 0.0007 0.0000 -0.0006 0.0018
80 H8 *pz -0.0011 0.0002 0.0028 -0.0002 -0.0055 0.0062 0.0134 0.0121
--
Von Neumann Entropy (Root 1) = 1.00386
Mulliken population analysis for root number: 1
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9966 1.9967 1.9965 1.9957 0.5202 0.5236 0.5406 0.5242
2s 0.6832 0.7021 0.6622 0.9211 0.0000 0.0000 0.0000 0.0000
2px 0.7330 0.7848 0.6661 0.9080 0.0000 0.0000 0.0000 0.0000
2pz 0.6818 0.4520 0.4507 0.7405 0.0000 0.0000 0.0000 0.0000
2py 0.6151 0.7583 0.7004 1.1168 0.0000 0.0000 0.0000 0.0000
*s 0.5874 0.5410 0.4276 0.9910 0.2745 0.2763 0.3428 0.2573
*px 0.2473 0.1634 0.0561 0.5353 0.0027 0.0054 0.0011 0.0019
*pz 0.3962 0.3723 0.3743 0.5918 0.0066 0.0067 0.0017 0.0022
*py 0.3889 0.3316 0.2082 0.7131 0.0058 0.0029 0.0100 0.0103
*200 0.0152 0.0248 0.0356 0.0169 0.0000 0.0000 0.0000 0.0000
*110 0.0066 0.0153 0.0295 0.0065 0.0000 0.0000 0.0000 0.0000
*101 0.0105 0.0077 0.0152 0.0084 0.0000 0.0000 0.0000 0.0000
*020 -0.0084 0.0187 0.0178 0.0033 0.0000 0.0000 0.0000 0.0000
*011 0.0048 0.0017 0.0032 0.0011 0.0000 0.0000 0.0000 0.0000
*002 0.0033 -0.0203 -0.0201 -0.0014 0.0000 0.0000 0.0000 0.0000
Total 6.3615 6.1502 5.6232 8.5482 0.8099 0.8150 0.8962 0.7958
N-E -0.3615 -0.1502 0.3768 -0.5482 0.1901 0.1850 0.1038 0.2042
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 3.9176E+00 Y= 6.1680E-01 Z= 6.6645E-02 Total= 3.9664E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.8473E+01 XY= -8.8762E-01 XZ= -3.6922E-01 YY= -2.2010E+01
YZ= 7.8182E-01 ZZ= -2.3487E+01
In traceless form (Debye*Ang)
XX= -5.7242E+00 XY= -1.3314E+00 XZ= -5.5383E-01 YY= 3.9695E+00
YZ= 1.1727E+00 ZZ= 1.7547E+00
--
Mulliken spin population analysis for root number: 1
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 0.0000 0.0000 0.0000 0.0000 0.0096 0.0095 0.0000 0.0127
2s -0.0000 0.0000 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.0609 0.0002 0.0087 0.0026 0.0000 0.0000 0.0000 0.0000
2pz 0.1191 0.3446 0.0395 0.1620 0.0000 0.0000 0.0000 0.0000
2py 0.3262 0.0011 0.0018 0.0001 0.0000 0.0000 0.0000 0.0000
*s 0.0002 -0.0007 0.0011 -0.0004 0.0035 0.0052 0.0023 0.0064
*px 0.0576 0.0005 0.0001 0.0006 0.0004 0.0003 0.0000 0.0000
*pz 0.0971 0.2848 0.0295 0.1051 0.0009 0.0008 0.0002 0.0018
*py 0.2731 -0.0094 0.0009 0.0001 0.0018 0.0020 0.0000 0.0000
*200 0.0000 0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
*110 0.0000 0.0043 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000
*101 0.0054 0.0031 0.0113 -0.0004 0.0000 0.0000 0.0000 0.0000
*020 0.0000 0.0023 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000
*011 0.0008 0.0004 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000
*002 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000
Total 0.9405 0.6336 0.0990 0.2696 0.0162 0.0178 0.0025 0.0208
Total electronic spin= 2.000000
--
Von Neumann Entropy (Root 2) = 1.04611
Mulliken population analysis for root number: 2
-----------------------------------------------
++ Molecular charges:
------------------
Mulliken charges per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 1.9966 1.9967 1.9965 1.9957 0.5235 0.5230 0.5407 0.5205
2s 0.6832 0.7021 0.6605 0.9211 0.0000 0.0000 0.0000 0.0000
2px 0.7162 0.7849 0.6624 0.9065 0.0000 0.0000 0.0000 0.0000
2pz 0.6393 0.3658 0.6842 0.7428 0.0000 0.0000 0.0000 0.0000
2py 0.5264 0.7584 0.6995 1.1168 0.0000 0.0000 0.0000 0.0000
*s 0.5884 0.5415 0.4287 0.9911 0.3085 0.2788 0.3422 0.2555
*px 0.2239 0.1635 0.0558 0.5347 0.0026 0.0055 0.0011 0.0019
*pz 0.3811 0.2637 0.5914 0.5803 0.0064 0.0065 0.0049 0.0026
*py 0.2933 0.3360 0.2078 0.7131 0.0050 0.0022 0.0100 0.0103
*200 0.0151 0.0241 0.0356 0.0169 0.0000 0.0000 0.0000 0.0000
*110 0.0067 0.0141 0.0294 0.0065 0.0000 0.0000 0.0000 0.0000
*101 0.0131 0.0112 0.0074 0.0089 0.0000 0.0000 0.0000 0.0000
*020 -0.0084 0.0181 0.0178 0.0033 0.0000 0.0000 0.0000 0.0000
*011 0.0068 0.0042 0.0048 0.0015 0.0000 0.0000 0.0000 0.0000
*002 0.0032 -0.0203 -0.0201 -0.0014 0.0000 0.0000 0.0000 0.0000
Total 6.0850 5.9641 6.0617 8.5377 0.8459 0.8159 0.8988 0.7908
N-E -0.0850 0.0359 -0.0617 -0.5377 0.1541 0.1841 0.1012 0.2092
Total electronic charge= 30.000000
Total charge= -0.000000
--
Expectation values of various properties for root number: 2
-----------------------------------------------------------
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 7.4992E+00 Y= -6.4911E-01 Z= -2.4084E-01 Total= 7.5311E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.5032E+01 XY= -2.4005E-01 XZ= -4.5578E-01 YY= -2.2530E+01
YZ= 2.1866E-01 ZZ= -2.4065E+01
In traceless form (Debye*Ang)
XX= -1.7344E+00 XY= -3.6008E-01 XZ= -6.8367E-01 YY= 2.0181E+00
YZ= 3.2799E-01 ZZ= -2.8370E-01
--
Mulliken spin population analysis for root number: 2
---------------------------------------------------
++ Molecular charges:
------------------
Mulliken spin population per centre and basis function type
---------------------------------------------------
C1 C2 C3 O4 H5 H6 H7 H8
1s 0.0000 0.0000 0.0000 0.0000 0.0129 0.0089 0.0001 0.0090
2s -0.0001 0.0000 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000
2px 0.0441 0.0003 0.0049 0.0010 0.0000 0.0000 0.0000 0.0000
2pz 0.0766 0.2585 0.2730 0.1642 0.0000 0.0000 0.0000 0.0000
2py 0.2375 0.0012 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000
*s 0.0012 -0.0002 0.0022 -0.0003 0.0375 0.0077 0.0016 0.0046
*px 0.0342 0.0007 -0.0003 0.0000 0.0003 0.0003 0.0000 0.0000
*pz 0.0820 0.1762 0.2466 0.0936 0.0006 0.0006 0.0034 0.0022
*py 0.1775 -0.0049 0.0005 0.0000 0.0010 0.0012 0.0000 0.0000
*200 -0.0000 0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
*110 0.0002 0.0031 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
*101 0.0079 0.0065 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000
*020 -0.0000 0.0017 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
*011 0.0028 0.0029 0.0019 0.0004 0.0000 0.0000 0.0000 0.0000
*002 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
Total 0.6640 0.4474 0.5374 0.2591 0.0523 0.0187 0.0051 0.0158
Total electronic spin= 2.000000
--
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Input file to MOLDEN was generated!
Average orbitals are written to the RASORB file
Natural orbitals for root 1 are written to the RASORB.1 file
Natural orbitals for root 2 are written to the RASORB.2 file
Spin density orbitals for root 1 are written to the SPDORB.1 file
Spin density orbitals for root 2 are written to the SPDORB.2 file
--- Stop Module: rasscf at Sun Mar 7 12:26:34 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.rasscf.molden.2 Molcas21.Triplet.rasscf.molden.1 Molcas21.Triplet.rasscf.molden Molcas21.Triplet.RasOrb.2 Molcas21.Triplet.RasOrb.1
Molcas21.Triplet.RasOrb Molcas21.Triplet.rasscf.h5 Molcas21.Triplet.SpdOrb.2 Molcas21.Triplet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 4 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:34 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805116
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:34 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:26:34 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805142
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 28
Number of electrons in active shells 2
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 14
Number of active orbitals 4
Number of secondary orbitals 62
Spin quantum number 1.0
State symmetry 1
Number of roots 2
States considered 1 2
Weights 0.500 0.500
Symmetry species 1
Skiped sym. species 0
Frozen orbitals 0
Inactive orbitals 14
Active orbitals 4
RAS1 orbitals 0
RAS2 orbitals 4
RAS3 orbitals 0
Deleted orbitals 0
Number of basis functions 80
Number of Orbitals 80
Number of configurations 6
Number of combinations 6
Natural orbitals are used in the last CI
RASSCF state energy = -190.4553710085
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for state no. 2
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 1.561841429E-01 4.783772598E-02 1.395267664E-02 9.230502744E-04 8.422440169E-04
2 3.960899742E-02 3.814527468E-02 4.614679344E-03 5.922759277E-05 3.884589376E-04
3 9.902186088E-03 1.728749885E-02 2.148113966E-03 2.924387631E-05 8.267704119E-05
4 1.689499960E-03 7.330837278E-03 7.503446505E-04 1.224079691E-06 1.787174258E-05
5 2.908674029E-04 3.110938399E-03 5.688438626E-04 9.239908947E-07 2.363580790E-06
6 8.109554181E-05 1.465348806E-03 3.503378481E-04 3.125012158E-07 6.040930962E-07
7 2.655739460E-05 7.648369425E-04 1.382967142E-04 4.628247371E-08 2.538863924E-07
8 6.025534251E-06 3.865521273E-04 7.881537620E-05 1.397531717E-08 5.412917166E-08
9 1.573061301E-06 2.008363078E-04 4.536054489E-05 4.769063150E-09 1.301069402E-08
10 3.683858499E-07 1.276391285E-04 1.069765797E-05 2.643799941E-10 3.899355362E-09
Perturbation no: 1 converged in 10 steps.
++ Molecular properties:
---------------------
Charge (e):
= -0.0000
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 7.3035E+00 Y= -5.1622E-01 Z= -1.7272E-01 Total= 7.3238E+00
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0004 0.0071 0.0004
XX= -2.4558E+01 XY= -1.7322E-01 XZ= -5.0122E-01 YY= -2.2588E+01
YZ= 2.9809E-01 ZZ= -2.4063E+01
In traceless form (Debye*Ang)
XX= -1.2327E+00 XY= -2.5983E-01 XZ= -7.5183E-01 YY= 1.7222E+00
YZ= 4.4714E-01 ZZ= -4.8945E-01
--
The response parameters are written to the file RESP.
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:26:35 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:35 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805167
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Threshold for contributions to the gradient: 0.100E-06
********************************************
* Symmetry Adapted Cartesian Displacements *
********************************************
Irreducible representation : a
Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I
Basis Label Type Center Phase
1 C1 x 1 1
2 C1 y 1 1
3 C1 z 1 1
4 C2 x 2 1
5 C2 y 2 1
6 C2 z 2 1
7 C3 x 3 1
8 C3 y 3 1
9 C3 z 3 1
10 O4 x 4 1
11 O4 y 4 1
12 O4 z 4 1
13 H5 x 5 1
14 H5 y 5 1
15 H5 z 5 1
16 H6 x 6 1
17 H6 y 6 1
18 H6 z 6 1
19 H7 x 7 1
20 H7 y 7 1
21 H7 z 7 1
22 H8 x 8 1
23 H8 y 8 1
24 H8 z 8 1
No automatic utilization of translational and rotational invariance of the energy is employed.
Conventional ERI gradients!
Wavefunction type: State average CASSCF
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -4.28953639727769E-03 -1.12178012067865E-03 1.31395198530780E-02
C2 -4.21803717575160E-02 8.53579564832081E-02 -1.52387245874421E-03
C3 1.11675366953491E-01 -9.43729611941584E-02 -2.90298120449670E-02
O4 -4.63872138040031E-02 1.64676198926692E-02 1.09139680963275E-02
H5 7.95385913912927E-04 -1.68430689446746E-02 -3.28850267059755E-03
H6 -9.91469536674572E-03 8.18309717797910E-03 -2.32644943171723E-03
H7 -7.23884731816754E-03 -5.50707082906943E-04 3.62723744785504E-03
H8 -2.46008822373650E-03 2.87984378849693E-03 8.48791120876560E-03
------------------------------------------------------------------------------------------
--- Stop Module: alaska at Sun Mar 7 12:26:36 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> COPY Molcas21.Singlet.RunFile Molcas21.RunFile2
>>> COPY Molcas21.Triplet.RunFile Molcas21.RunFile
>>> EXPORT SubProject =
--- Start Module: slapaf at Sun Mar 7 12:26:36 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805198
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Slapaf input parameters:
------------------------
Maximum number of iterations: 2000
Convergence test a la Schlegel.
Convergence criterion on gradient/para.<=: 3.0E-04
Convergence criterion on step/parameter<=: 3.0E-04
Convergence criterion on energy change <=: 0.0E+00
Parameters for step-restricted optimization
Maximum step length (initial seed): 3.00E-01
-RFO activated with parameters:
Maximum number of data points used in RFO: 5
-Constrained optimization.
-Optimization for minimum.
Optimization method: RS-RFO.
-Initial Hessian guessed by Hessian Model Function (HMF).
HMF augmented with weak interactions.
-Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
Maximum number of points in Hessian update: 5
-Relaxation will be done on non-redundant internal coordinates, based on
force constant weighted redundant internal coordinates.
--
******************************************
* Statistics of the internal coordinates *
******************************************
Translations and Rotations: 0
Bonds : 7
Angles : 9
Torsions : 8
Out-of-plane angles : 5
++ Constraints section
CONSTRAINTS
********************************************************************************
A = EDIFF
VALUES
A = 0.0
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Energy difference = 0.09059006 hartree, 237.84417279 kJ/mol
E(i) = -190.45537101 hartree
E(j) = -190.54596107 hartree
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.090590 0.000000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -190.45537101 0.00000000 0.167350 -0.086200 dEdx016 0.165534* nrc008 -190.48107409 RS-RFO None 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.4679E-01 1.2000E-03 No + 3.9445E-02 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.9751E-01 1.8000E-03 No + 8.6200E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 3.458505 0.216095 -0.044094
C2 1.125619 -0.898362 0.066121
C3 -1.028837 0.865785 0.071396
O4 -3.235424 -0.283104 -0.141368
H5 4.139877 1.479098 1.424407
H6 4.803393 -0.035619 -1.547219
H7 -0.717374 2.863259 0.005499
H8 0.869821 -2.902297 0.092484
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 1.830162 0.114352 -0.023334
C2 0.595652 -0.475392 0.034990
C3 -0.544437 0.458153 0.037781
O4 -1.712113 -0.149812 -0.074809
H5 2.190728 0.782705 0.753764
H6 2.541846 -0.018849 -0.818753
H7 -0.379618 1.515172 0.002910
H8 0.460289 -1.535829 0.048941
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 C1 2 C2 3 C3 4 O4 5 H5
1 C1 0.000000
2 C2 2.587763 0.000000
3 C3 4.535601 2.784586 0.000000
4 O4 6.713222 4.409114 2.496846 0.000000
5 H5 2.053275 4.072224 5.377954 7.742872 0.000000
6 H6 2.032601 4.107702 6.119424 8.164573 3.400762
7 H7 4.944482 4.189282 2.022686 4.032586 5.246149
8 H8 4.055158 2.020367 4.219453 4.875232 5.627069
6 H6 7 H7 8 H8
6 H6 0.000000
7 H7 6.425985 0.000000
8 H8 5.136094 5.980668 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 C1 2 C2 3 C3 4 O4 5 H5
1 C1 0.000000
2 C2 1.369385 0.000000
3 C3 2.400137 1.473540 0.000000
4 O4 3.552484 2.333203 1.321274 0.000000
5 H5 1.086546 2.154928 2.845891 4.097351 0.000000
6 H6 1.075606 2.173702 3.238260 4.320506 1.799606
7 H7 2.616507 2.216873 1.070359 2.133953 2.776142
8 H8 2.145897 1.069132 2.232838 2.579862 2.977717
6 H6 7 H7 8 H8
6 H6 0.000000
7 H7 3.400485 0.000000
8 H8 2.717904 3.164833 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 C2 1 C1 5 H5 122.25
2 C2 1 C1 6 H6 125.08
5 H5 1 C1 6 H6 112.67
1 C1 2 C2 3 C3 115.13
1 C1 2 C2 8 H8 122.81
3 C3 2 C2 8 H8 122.03
2 C2 3 C3 4 O4 113.08
2 C2 3 C3 7 H7 120.43
4 O4 3 C3 7 H7 125.99
***************************************************************
* Valence Dihedral Angles / Degree *
***************************************************************
Atom centers Phi1 Phi2 Theta
5 H5 1 C1 2 C2 8 H8 122.25 122.81 -119.84
6 H6 1 C1 2 C2 8 H8 125.08 122.81 60.30
3 C3 2 C2 1 C1 5 H5 115.13 122.25 61.87
3 C3 2 C2 1 C1 6 H6 115.13 125.08 -117.99
1 C1 2 C2 3 C3 4 O4 115.13 113.08 171.99
1 C1 2 C2 3 C3 7 H7 115.13 120.43 -0.42
4 O4 3 C3 2 C2 8 H8 113.08 122.03 -6.31
7 H7 3 C3 2 C2 8 H8 120.43 122.03 -178.72
--
--- Stop Module: slapaf at Sun Mar 7 12:26:36 2021 /rc=_RC_CONTINUE_LOOP_ ---
*** files: Molcas21.geo.molden Molcas21.slapaf.h5 Molcas21.structure Molcas21.Opt.xyz xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile2 Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> END DO
>>> EXPORT SubProject = .Singlet
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: seward at Sun Mar 7 12:26:36 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805229
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:26:39 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
>>> IF (ITER == 1)
(Skipped)
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:26:39 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805273
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:26:43 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.rasscf.molden.2 Molcas21.Singlet.rasscf.molden.1 Molcas21.Singlet.rasscf.molden Molcas21.Singlet.RasOrb.2 Molcas21.Singlet.RasOrb.1
Molcas21.Singlet.RasOrb Molcas21.Singlet.rasscf.h5 Molcas21.Singlet.SpdOrb.2 Molcas21.Singlet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:43 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805316
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:43 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:26:43 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805341
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
Warning perturbation number 1 might diverge
1 1.968553671E-01 6.994291991E-02 2.572690289E-02 1.653698293E-03 1.970889186E-03
2 5.880702088E-02 4.537598629E-02 1.123978971E-02 2.301297778E-04 8.526509192E-04
3 2.676671855E-02 2.809134579E-02 7.758224264E-03 1.947695197E-04 2.980710584E-04
4 9.199867622E-03 1.682210771E-02 5.950595912E-03 6.534462787E-05 1.040473754E-04
5 1.477223044E-03 5.397969494E-03 2.476645227E-03 1.237372192E-05 1.482555756E-05
6 4.700302064E-04 3.804784844E-03 8.144358740E-04 1.192263672E-06 7.462138930E-06
7 1.591398158E-04 1.970935519E-03 9.707328356E-04 1.310856418E-06 1.619295765E-06
8 4.176619360E-05 1.305539160E-03 3.072816692E-04 1.461687888E-07 6.228487118E-07
9 1.188096740E-05 6.924172742E-04 1.806412146E-04 6.469058959E-08 1.540670004E-07
10 2.671826328E-06 3.184440721E-04 9.049350516E-05 1.263697851E-08 3.655786132E-08
11 6.834503692E-07 1.873437421E-04 4.087769064E-05 3.379133055E-09 9.204855318E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:26:43 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:43 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805366
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:44 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> EXPORT SubProject = .Triplet
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: seward at Sun Mar 7 12:26:44 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805403
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:26:47 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:26:47 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805446
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:26:51 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.rasscf.molden.2 Molcas21.Triplet.rasscf.molden.1 Molcas21.Triplet.rasscf.molden Molcas21.Triplet.RasOrb.2 Molcas21.Triplet.RasOrb.1
Molcas21.Triplet.RasOrb Molcas21.Triplet.rasscf.h5 Molcas21.Triplet.SpdOrb.2 Molcas21.Triplet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:51 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805489
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:51 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:26:51 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805514
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 1.382809220E-01 5.158966020E-02 1.474445367E-02 9.174132187E-04 1.025436553E-03
2 3.218221061E-02 3.738130456E-02 4.993267545E-03 5.846675475E-05 3.936939602E-04
3 8.851757249E-03 1.737433593E-02 2.435513171E-03 3.831893137E-05 8.604843838E-05
4 1.602172243E-03 7.980486973E-03 1.244957778E-03 2.874007075E-06 1.963654559E-05
5 2.329023670E-04 3.182159792E-03 5.275549502E-04 6.829132627E-07 2.589369740E-06
6 5.014556878E-05 1.336197917E-03 2.728261332E-04 1.752738285E-07 5.292724349E-07
7 1.245015148E-05 5.823231480E-04 1.004084079E-04 2.314484803E-08 1.517800339E-07
8 2.649608989E-06 2.932285989E-04 6.740665089E-05 9.321303013E-09 2.790575728E-08
9 5.584212663E-07 1.497830536E-04 2.090296471E-05 8.900036858E-10 6.955826486E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:26:51 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:51 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805545
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:53 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> COPY Molcas21.Singlet.RunFile Molcas21.RunFile2
>>> COPY Molcas21.Triplet.RunFile Molcas21.RunFile
>>> EXPORT SubProject =
--- Start Module: slapaf at Sun Mar 7 12:26:53 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805576
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Constraints section
CONSTRAINTS
********************************************************************************
A = EDIFF
VALUES
A = 0.0
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Energy difference = 0.05949495 hartree, 156.20397287 kJ/mol
E(i) = -190.47084806 hartree
E(j) = -190.53034301 hartree
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.059495 0.000000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -190.45537101 0.00000000 0.167350 -0.086200 dEdx016 0.165534* nrc008 -190.48107409 RS-RFO None 0
2 -190.47084806 -0.01547705 0.055666 -0.033374 dEdx017 -0.254479* nrc003 -190.47517236 RS-RFO BFGS 0
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.1652E-01 1.2000E-03 No + 1.3121E-02 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.4824E-01 1.8000E-03 No + 3.3374E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 3.451062 0.224020 -0.044270
C2 1.120562 -0.976151 0.133012
C3 -1.120111 0.830331 0.111543
O4 -3.059133 -0.154423 -0.259217
H5 4.139519 1.530954 1.408062
H6 4.780956 -0.002286 -1.621763
H7 -0.743708 2.846242 0.056445
H8 0.846431 -2.993832 0.143415
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 1.826224 0.118546 -0.023427
C2 0.592976 -0.516557 0.070387
C3 -0.592737 0.439392 0.059026
O4 -1.618823 -0.081717 -0.137172
H5 2.190539 0.810146 0.745114
H6 2.529973 -0.001210 -0.858200
H7 -0.393553 1.506167 0.029869
H8 0.447912 -1.584268 0.075892
--
--- Stop Module: slapaf at Sun Mar 7 12:26:53 2021 /rc=_RC_CONTINUE_LOOP_ ---
*** files: Molcas21.geo.molden Molcas21.slapaf.h5 Molcas21.structure Molcas21.Opt.xyz xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile2 Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> END DO
>>> EXPORT SubProject = .Singlet
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: seward at Sun Mar 7 12:26:53 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805601
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:26:56 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
>>> IF (ITER == 1)
(Skipped)
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:26:56 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805644
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:26:59 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.rasscf.molden.2 Molcas21.Singlet.rasscf.molden.1 Molcas21.Singlet.rasscf.molden Molcas21.Singlet.RasOrb.2 Molcas21.Singlet.RasOrb.1
Molcas21.Singlet.RasOrb Molcas21.Singlet.rasscf.h5 Molcas21.Singlet.SpdOrb.2 Molcas21.Singlet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:59 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805687
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:26:59 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:26:59 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805712
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
Warning perturbation number 1 might diverge
1 2.141091929E-01 7.736069861E-02 2.609115984E-02 1.532703992E-03 2.519972051E-03
2 6.554502341E-02 4.269289095E-02 1.327381571E-02 3.524387313E-04 8.882027496E-04
3 2.707095440E-02 2.837524199E-02 8.636846302E-03 1.676993982E-04 3.447018066E-04
4 7.500346548E-03 1.293799224E-02 6.068011088E-03 6.811870128E-05 7.384846213E-05
5 3.303458920E-03 1.106077221E-02 2.086167324E-03 1.011899527E-05 5.240914116E-05
6 1.168192522E-03 5.416372456E-03 2.064519836E-03 8.570982706E-06 1.354065941E-05
7 3.820539328E-04 3.698724167E-03 1.423089915E-03 2.574498442E-06 4.657049162E-06
8 7.535865598E-05 1.643697654E-03 4.068654709E-04 3.144860244E-07 1.111908684E-06
9 1.206582434E-05 7.589484861E-04 2.161853162E-04 6.812222129E-08 1.602606733E-07
10 2.308348133E-06 2.813589625E-04 8.917137333E-05 1.172077105E-08 3.197182828E-08
11 5.060432822E-07 1.470111769E-04 4.109730706E-05 2.296420430E-09 7.282007564E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:26:59 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:26:59 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805743
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:27:01 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> EXPORT SubProject = .Triplet
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: seward at Sun Mar 7 12:27:01 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805774
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:27:04 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:27:04 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805817
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:27:08 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.rasscf.molden.2 Molcas21.Triplet.rasscf.molden.1 Molcas21.Triplet.rasscf.molden Molcas21.Triplet.RasOrb.2 Molcas21.Triplet.RasOrb.1
Molcas21.Triplet.RasOrb Molcas21.Triplet.rasscf.h5 Molcas21.Triplet.SpdOrb.2 Molcas21.Triplet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:27:08 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805866
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:27:08 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:27:08 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805891
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 9.568891838E-02 7.763085141E-02 1.788219835E-02 9.030185162E-04 1.933042693E-03
2 1.366906552E-02 3.665233317E-02 3.487666925E-03 3.605884547E-05 3.690696391E-04
3 2.602211509E-03 1.396488883E-02 2.142702025E-03 2.189336478E-05 5.523187860E-05
4 4.984295625E-04 6.355802623E-03 1.494039950E-03 4.503768003E-06 1.026885950E-05
5 5.361579505E-05 2.080229485E-03 2.188522356E-04 1.378837560E-07 1.451199694E-06
6 6.400413087E-06 7.906742743E-04 1.445875521E-04 4.061527127E-08 1.490823822E-07
7 9.225560422E-07 2.873592053E-04 2.913734245E-05 1.748947524E-09 2.559408706E-08
8 1.903543692E-07 1.326979843E-04 1.874295724E-05 6.466790490E-10 4.995109484E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:27:08 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:27:08 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805916
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:27:09 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> COPY Molcas21.Singlet.RunFile Molcas21.RunFile2
>>> COPY Molcas21.Triplet.RunFile Molcas21.RunFile
>>> EXPORT SubProject =
--- Start Module: slapaf at Sun Mar 7 12:27:09 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 805953
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Constraints section
CONSTRAINTS
********************************************************************************
A = EDIFF
VALUES
A = 0.0
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Energy difference = 0.07070641 hartree, 185.63966301 kJ/mol
E(i) = -190.46632232 hartree
E(j) = -190.53702874 hartree
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 0.070706 0.000000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -190.45537101 0.00000000 0.167350 -0.086200 dEdx016 0.165534* nrc008 -190.48107409 RS-RFO None 0
2 -190.47084806 -0.01547705 0.055666 -0.033374 dEdx017 -0.254479* nrc003 -190.47517236 RS-RFO BFGS 0
3 -190.46632232 0.00452574 0.043072 -0.021852 dEdx006 -0.281467* nrc018 -190.47290054 RS-RFO BFGS 0(3)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.5332E-01 1.2000E-03 No + 1.0152E-02 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 2.2806E-01 1.8000E-03 No + 2.1852E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 3.497454 0.173149 -0.069003
C2 1.147582 -0.958496 0.109962
C3 -1.097171 0.925499 0.203813
O4 -3.155008 -0.296819 -0.286428
H5 4.011025 1.659833 1.270726
H6 4.902726 -0.160545 -1.515072
H7 -0.721332 2.916552 0.168537
H8 0.830304 -2.954317 0.044691
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 1.850773 0.091626 -0.036515
C2 0.607274 -0.507214 0.058189
C3 -0.580598 0.489753 0.107853
O4 -1.669558 -0.157070 -0.151571
H5 2.122543 0.878346 0.672439
H6 2.594411 -0.084957 -0.801741
H7 -0.381713 1.543373 0.089186
H8 0.439378 -1.563357 0.023650
--
--- Stop Module: slapaf at Sun Mar 7 12:27:09 2021 /rc=_RC_CONTINUE_LOOP_ ---
*** files: Molcas21.geo.molden Molcas21.slapaf.h5 Molcas21.structure Molcas21.Opt.xyz xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile2 Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> END DO
>>> EXPORT SubProject = .Singlet
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: seward at Sun Mar 7 12:27:09 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823369
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:40:43 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:40:43 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823412
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:40:47 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.rasscf.molden.2 Molcas21.Triplet.rasscf.molden.1 Molcas21.Triplet.rasscf.molden Molcas21.Triplet.RasOrb.2 Molcas21.Triplet.RasOrb.1
Molcas21.Triplet.RasOrb Molcas21.Triplet.rasscf.h5 Molcas21.Triplet.SpdOrb.2 Molcas21.Triplet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:40:47 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823461
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:40:47 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:40:47 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823486
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 2.439412977E-01 1.155373677E-01 3.900674660E-02 5.008227531E-03 4.837811976E-03
2 5.706299427E-02 8.259795411E-02 8.436963289E-03 1.347835022E-04 2.168411984E-03
3 1.638938630E-02 4.086135851E-02 7.829279919E-03 8.874034662E-05 5.727734949E-04
4 4.300636225E-03 1.881671595E-02 5.255738402E-03 4.035588527E-05 1.332278194E-04
5 2.558531431E-03 1.647707128E-02 4.210081259E-03 2.606117764E-05 7.720711592E-05
6 1.089278777E-03 1.137208647E-02 1.281939113E-03 2.710425951E-06 4.125540507E-05
7 1.596256402E-04 3.799031804E-03 6.789391441E-04 8.176444083E-07 5.625218587E-06
8 3.616832663E-05 1.926953258E-03 3.199012000E-04 2.537503190E-07 1.206087667E-06
9 7.975777465E-06 9.545393091E-04 9.560026187E-05 3.069354140E-08 2.912274320E-07
10 2.107008828E-06 5.116940658E-04 7.039672167E-05 9.858313338E-09 7.518547530E-08
11 5.382390810E-07 2.771765840E-04 2.956025250E-05 2.572756246E-09 1.915182793E-08
12 1.090336652E-07 1.136616275E-04 1.660873620E-05 3.958545326E-10 4.004998400E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:40:47 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:40:47 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823511
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:40:48 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> COPY Molcas21.Singlet.RunFile Molcas21.RunFile2
>>> COPY Molcas21.Triplet.RunFile Molcas21.RunFile
>>> EXPORT SubProject =
--- Start Module: slapaf at Sun Mar 7 12:40:48 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823542
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Constraints section
CONSTRAINTS
********************************************************************************
A = EDIFF
VALUES
A = 0.0
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Energy difference = -0.04718170 hartree, -123.87552926 kJ/mol
E(i) = -190.15775235 hartree
E(j) = -190.11057065 hartree
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 -0.047182 0.000000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -190.45537101 0.00000000 0.167350 -0.086200 dEdx016 0.165534* nrc008 -190.48107409 RS-RFO None 0
2 -190.47084806 -0.01547705 0.055666 -0.033374 dEdx017 -0.254479* nrc003 -190.47517236 RS-RFO BFGS 0
3 -190.46632232 0.00452574 0.043072 -0.021852 dEdx006 -0.281467* nrc018 -190.47290054 RS-RFO BFGS 0(3)
4 -190.49076365 -0.02444133 0.047923 -0.019922 dEdx010 -0.169383* nrc014 -190.49659957 RS-RFO BFGS 0
5 -190.50204477 -0.01128112 0.180090 -0.093741 dEdx017 -0.134054* nrc018 -190.51540750 RS-RFO BFGS 0
6 -190.50083869 0.00120607 0.367643 0.245904 dEdx016 -0.135114* nrc018 -190.53956058 RS-RFO BFGS 0
7 -190.49332771 0.00751099 0.143822 -0.081242 dEdx010 -0.139631* nrc014 -190.50828255 RS-RFO BFGS 0(4)
8 -190.51327712 -0.01994941 0.323909 -0.130885 dEdx004 -0.087593* nrc018 -190.53041176 RS-RFO BFGS 0
9 -190.50940703 0.00387009 0.438865 -0.217086 dEdx012 -0.088375* nrc018 -190.53266477 RS-RFO BFGS 0
10 -190.50263409 0.00677294 0.380487 -0.178351 dEdx017 -0.110302* nrc015 -190.53103235 RS-RFO BFGS 0
11 -190.49634966 0.00628442 0.223110 -0.130461 dEdx010 -0.164587* nrc018 -190.51962054 RS-RFO BFGS 0
12 -190.48790449 0.00844517 0.342506 -0.174286 dEdx012 0.117552* nrc007 -190.51332467 RS-RFO BFGS 0
13 -190.47053614 0.01736835 0.219540 0.119311 dEdx016 0.112217* nrc007 -190.48553302 RS-RFO BFGS 0
14 -190.46753751 0.00299863 0.118937 -0.078963 dEdx017 0.253297* nrc002 -190.48491136 RS-RFO BFGS 0(1)
15 -190.48204757 -0.01451006 0.093225 0.049528 dEdx017 0.138768* nrc002 -190.49383641 RS-RFO BFGS 0(1)
16 -190.49525748 -0.01320991 0.054928 0.028568 dEdx012 0.171399* nrc018 -190.50260861 RS-RFO BFGS 0(1)
17 -190.49662939 -0.00137191 0.079659 -0.039626 dEdx001 0.191575* nrc015 -190.50565272 RS-RFO BFGS 0(1)
18 -190.50903146 -0.01240207 0.040279 -0.016740 dEdx008 0.206379* nrc011 -190.51616668 RS-RFO BFGS 0(1)
19 -190.49148205 0.01754942 0.073231 -0.049364 dEdx002 0.178445 nrc015 -190.49702112 RS-RFO BFGS 0(2)
20 -190.51468858 -0.02320653 0.056912 -0.026029 dEdx010 0.225534* nrc015 -190.52320456 RS-RFO BFGS 0
21 -190.49575590 0.01893268 0.044604 0.019708 dEdx006 0.111015* nrc015 -190.49967378 RS-RFO BFGS 0(6)
22 -190.50782519 -0.01206929 0.161595 0.079992 dEdx017 0.093331* nrc015 -190.51274499 RS-RFO BFGS 0(2)
23 -190.50424073 0.00358446 0.078940 -0.038531 dEdx006 0.184429* nrc014 -190.50737966 RS-RFO BFGS 0(1)
24 -190.49772178 0.00651895 0.322681 0.212164 dEdx015 0.093497* nrc012 -190.51234457 RS-RFO BFGS 0(1)
25 -190.48184106 0.01588072 0.495850 -0.240267 dEdx016 -0.090672* nrc014 -190.50753635 RS-RFO BFGS 0(1)
26 -190.47113523 0.01070583 0.173735 -0.073870 dEdx012 -0.116354* nrc013 -190.48549226 RS-RFO BFGS 0(2)
27 -190.44474869 0.02638654 0.101496 -0.074914 dEdx015 0.144251* nrc010 -190.45001196 RS-RFO BFGS 0(2)
28 -190.43307739 0.01167131 0.040631 0.016595 dEdx002 0.074004* nrc010 -190.43564613 RS-RFO BFGS 0(2)
29 -190.39631524 0.03676214 0.289452 -0.164019 dEdx017 0.063899* nrc018 -190.41590874 RS-RFO BFGS 0(2)
30 -190.37873179 0.01758346 0.321092 -0.190101 dEdx015 -0.075005* nrc001 -190.39188061 RS-RFO BFGS 0(2)
31 -190.37316324 0.00556855 0.185175 0.077513 dEdx004 0.091728* nrc001 -190.38260448 RS-RFO BFGS 0(1)
32 -190.35997511 0.01318813 0.178664 -0.092892 dEdx001 0.102499* nrc018 -190.37172560 RS-RFO BFGS 0(2)
33 -190.33191269 0.02806242 0.064081 -0.030962 dEdx016 -0.102196* nrc018 -190.33644115 RS-RFO BFGS 0(3)
34 -190.30782385 0.02408884 0.068059 -0.033286 dEdx017 -0.163622* nrc018 -190.31525965 RS-RFO BFGS 0(2)
35 -190.28945056 0.01837329 0.080696 -0.039055 dEdx017 -0.143611* nrc018 -190.29542428 RS-RFO BFGS 0(2)
36 -190.26286285 0.02658771 0.101016 -0.043088 dEdx011 -0.147183* nrc014 -190.27291061 RS-RFO BFGS 0(3)
37 -190.24963415 0.01322869 0.050007 0.024756 dEdx003 -0.232118* nrc004 -190.25775324 RS-RFO BFGS 0(4)
38 -190.24888074 0.00075341 0.061938 0.037154 dEdx014 -0.140051* nrc004 -190.25415439 RS-RFO BFGS 0(4)
39 -190.25376068 -0.00487994 0.061014 0.033763 dEdx011 0.066730* nrc005 -190.25675204 RS-RFO BFGS 0(4)
40 -190.25112778 0.00263290 0.054053 -0.033453 dEdx003 -0.085394* nrc005 -190.25491316 RS-RFO BFGS 0(4)
41 -190.24559310 0.00553468 0.064381 -0.035053 dEdx002 0.050198* nrc011 -190.24852887 RS-RFO BFGS 0(4)
42 -190.23683087 0.00876223 0.062751 0.032050 dEdx014 0.109246* nrc011 -190.24215872 RS-RFO BFGS 0(5)
43 -190.23135526 0.00547561 0.080975 0.036017 dEdx003 0.094127* nrc011 -190.23762563 RS-RFO BFGS 0(5)
44 -190.22737396 0.00398130 0.084617 0.041690 dEdx009 -0.152818* nrc016 -190.23915025 RS-RFO BFGS 0(5)
45 -190.21400218 0.01337178 0.039207 -0.021952 dEdx010 0.207363* nrc005 -190.21896351 RS-RFO BFGS 0(6)
46 -190.20292760 0.01107458 0.039573 0.034462 dEdx003 0.153994* nrc004 -190.20665474 RS-RFO BFGS 0(6)
47 -190.19234725 0.01058035 0.034009 -0.021599 dEdx012 0.179115* nrc006 -190.19565743 RS-RFO BFGS 0(5)
48 -190.17704174 0.01530551 0.075082 -0.046523 dEdx016 -0.141955* nrc015 -190.18311374 RS-RFO BFGS 0(6)
49 -190.15775235 0.01928939 0.055061 0.034544 dEdx009 0.160701* nrc009 -190.16470646 RS-RFO BFGS 0(6)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 2.6190E-01 1.2000E-03 No + 1.2978E-02 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 3.7374E-01 1.8000E-03 No + 3.4544E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 5.168750 -0.125670 -0.317093
C2 0.810126 -1.072920 0.056416
C3 -2.503013 1.018892 0.325361
O4 -4.697138 0.511184 0.563922
H5 5.559887 1.454117 0.484853
H6 7.092649 -0.956466 -0.712251
H7 -3.549139 2.853959 -0.227343
H8 1.533457 -2.378239 -0.246638
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 2.735184 -0.066502 -0.167799
C2 0.428700 -0.567765 0.029854
C3 -1.324537 0.539174 0.172174
O4 -2.485618 0.270507 0.298414
H5 2.942165 0.769486 0.256573
H6 3.753268 -0.506140 -0.376907
H7 -1.878123 1.510250 -0.120305
H8 0.811470 -1.258510 -0.130515
--
--- Stop Module: slapaf at Sun Mar 7 12:40:49 2021 /rc=_RC_CONTINUE_LOOP_ ---
*** files: Molcas21.geo.molden Molcas21.slapaf.h5 Molcas21.structure Molcas21.Opt.xyz xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile2 Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> END DO
>>> EXPORT SubProject = .Singlet
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: seward at Sun Mar 7 12:40:49 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823573
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:40:51 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
>>> IF (ITER == 1)
(Skipped)
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:40:51 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823610
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label BirthCertificate ###
### was used 41 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: rasscf at Sun Mar 7 12:40:57 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Singlet.rasscf.molden.2 Molcas21.Singlet.rasscf.molden.1 Molcas21.Singlet.rasscf.molden Molcas21.Singlet.RasOrb.2 Molcas21.Singlet.RasOrb.1
Molcas21.Singlet.RasOrb Molcas21.Singlet.rasscf.h5 Molcas21.Singlet.SpdOrb.2 Molcas21.Singlet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 5 seconds ---
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:40:57 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823671
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:40:57 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:40:57 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823696
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
1 3.816499090E-01 6.048827067E-02 2.018852076E-02 2.956803792E-03 1.481672784E-03
2 1.354806051E-01 5.157187508E-02 1.327667996E-02 5.512185699E-04 1.024381157E-03
3 8.314975970E-02 3.171190517E-02 1.258607215E-02 5.661440223E-04 4.008633110E-04
4 5.050940109E-02 2.628548686E-02 8.703188738E-03 3.346747987E-04 2.527347312E-04
5 3.603948035E-02 1.875387526E-02 7.158732753E-03 2.589878347E-04 1.601407583E-04
6 9.880919599E-03 1.385977509E-02 3.844228676E-03 4.163415063E-05 7.327804811E-05
7 3.502943891E-03 7.167642939E-03 2.027443457E-03 1.684526099E-05 2.389294972E-05
8 1.145357154E-03 4.147979936E-03 1.312715582E-03 6.345597223E-06 6.974570761E-06
9 2.147108038E-04 2.127576370E-03 5.946728147E-04 6.238865650E-07 1.873137149E-06
10 9.616932781E-05 1.252591602E-03 3.039384435E-04 4.332415975E-07 6.851794968E-07
11 4.304987336E-05 6.943753735E-04 1.992397520E-04 2.100494408E-07 2.906079680E-07
12 2.374329384E-05 6.183931682E-04 1.844855390E-04 1.655667058E-07 1.105608422E-07
13 1.468673344E-05 3.035700233E-04 1.290621700E-04 1.177270679E-07 5.307533719E-08
14 5.152056380E-06 3.822308928E-04 7.670259127E-05 2.016823759E-08 3.974866799E-08
15 1.550690835E-06 1.736717126E-04 5.308913427E-05 5.877292322E-09 1.215678757E-08
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:40:57 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Singlet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:40:57 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823721
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:40:59 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> EXPORT SubProject = .Triplet
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: seward at Sun Mar 7 12:40:59 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823758
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: seward at Sun Mar 7 12:41:01 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module seward spent 2 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: rasscf at Sun Mar 7 12:41:01 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSCF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823795
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: rasscf at Sun Mar 7 12:41:05 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: Molcas21.Triplet.rasscf.molden.2 Molcas21.Triplet.rasscf.molden.1 Molcas21.Triplet.rasscf.molden Molcas21.Triplet.RasOrb.2 Molcas21.Triplet.RasOrb.1
Molcas21.Triplet.RasOrb Molcas21.Triplet.rasscf.h5 Molcas21.Triplet.SpdOrb.2 Molcas21.Triplet.SpdOrb.1 xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module rasscf spent 3 seconds ---
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:41:05 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823845
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:41:05 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: mclr at Sun Mar 7 12:41:05 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823870
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Iteration Delta Res(kappa) Res(CI) DeltaK DeltaC
Warning perturbation number 1 might diverge
1 2.150290379E-01 1.125819013E-01 3.742297669E-02 4.041737409E-03 4.582020701E-03
2 4.483792162E-02 7.324887468E-02 5.134678019E-03 9.301969862E-05 1.705209015E-03
3 1.037361197E-02 3.438936074E-02 5.877065663E-03 4.830106385E-05 3.677335386E-04
4 1.409477537E-03 1.202640519E-02 2.542153767E-03 9.503011016E-06 4.702420714E-05
5 3.007167436E-04 5.456431030E-03 8.624698955E-04 1.870792167E-06 1.018947877E-05
6 6.859129438E-05 2.856983323E-03 4.591865384E-04 3.754288311E-07 2.375430945E-06
7 7.206998827E-06 7.942914462E-04 1.389783592E-04 3.284494707E-08 2.561923623E-07
8 1.248976120E-06 3.721352094E-04 3.253804078E-05 3.475957972E-09 4.661433701E-08
9 2.820721140E-07 1.600149512E-04 3.695934129E-05 2.029245421E-09 9.283281035E-09
###############################################################################
###############################################################################
### ###
### ###
### WARNING: RunFile label nBas ###
### was used 57 times ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: mclr at Sun Mar 7 12:41:06 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
*** symbolic link created: INPORB -> Molcas21.Triplet.RasOrb
--- Start Module: alaska at Sun Mar 7 12:41:06 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823901
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Sun Mar 7 12:41:07 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
--- Module alaska spent 1 second ---
>>> COPY Molcas21.Singlet.RunFile Molcas21.RunFile2
>>> COPY Molcas21.Triplet.RunFile Molcas21.RunFile
>>> EXPORT SubProject =
--- Start Module: slapaf at Sun Mar 7 12:41:07 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SLAPAF
only a single process is used
available to each process: 45 GB of memory, 23 threads
pid: 823932
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Constraints section
CONSTRAINTS
********************************************************************************
A = EDIFF
VALUES
A = 0.0
********************************************************************************
*************************************************************
* Values of the primitive constraints *
*************************************************************
A : Energy difference = -0.03461413 hartree, -90.87937692 kJ/mol
E(i) = -190.14076129 hartree
E(j) = -190.10614716 hartree
*******************************************
* Values of the constraints / au or rad *
*******************************************
Label C C0
Cns001 -0.034614 0.000000
--
**********************************************************************************************************************
* Energy Statistics for Geometry Optimization *
**********************************************************************************************************************
Energy Grad Grad Step Estimated Geom Hessian
Iter Energy Change Norm Max Element Max Element Final Energy Update Update Index
1 -190.45537101 0.00000000 0.167350 -0.086200 dEdx016 0.165534* nrc008 -190.48107409 RS-RFO None 0
2 -190.47084806 -0.01547705 0.055666 -0.033374 dEdx017 -0.254479* nrc003 -190.47517236 RS-RFO BFGS 0
3 -190.46632232 0.00452574 0.043072 -0.021852 dEdx006 -0.281467* nrc018 -190.47290054 RS-RFO BFGS 0(3)
4 -190.49076365 -0.02444133 0.047923 -0.019922 dEdx010 -0.169383* nrc014 -190.49659957 RS-RFO BFGS 0
5 -190.50204477 -0.01128112 0.180090 -0.093741 dEdx017 -0.134054* nrc018 -190.51540750 RS-RFO BFGS 0
6 -190.50083869 0.00120607 0.367643 0.245904 dEdx016 -0.135114* nrc018 -190.53956058 RS-RFO BFGS 0
7 -190.49332771 0.00751099 0.143822 -0.081242 dEdx010 -0.139631* nrc014 -190.50828255 RS-RFO BFGS 0(4)
8 -190.51327712 -0.01994941 0.323909 -0.130885 dEdx004 -0.087593* nrc018 -190.53041176 RS-RFO BFGS 0
9 -190.50940703 0.00387009 0.438865 -0.217086 dEdx012 -0.088375* nrc018 -190.53266477 RS-RFO BFGS 0
10 -190.50263409 0.00677294 0.380487 -0.178351 dEdx017 -0.110302* nrc015 -190.53103235 RS-RFO BFGS 0
11 -190.49634966 0.00628442 0.223110 -0.130461 dEdx010 -0.164587* nrc018 -190.51962054 RS-RFO BFGS 0
12 -190.48790449 0.00844517 0.342506 -0.174286 dEdx012 0.117552* nrc007 -190.51332467 RS-RFO BFGS 0
13 -190.47053614 0.01736835 0.219540 0.119311 dEdx016 0.112217* nrc007 -190.48553302 RS-RFO BFGS 0
14 -190.46753751 0.00299863 0.118937 -0.078963 dEdx017 0.253297* nrc002 -190.48491136 RS-RFO BFGS 0(1)
15 -190.48204757 -0.01451006 0.093225 0.049528 dEdx017 0.138768* nrc002 -190.49383641 RS-RFO BFGS 0(1)
16 -190.49525748 -0.01320991 0.054928 0.028568 dEdx012 0.171399* nrc018 -190.50260861 RS-RFO BFGS 0(1)
17 -190.49662939 -0.00137191 0.079659 -0.039626 dEdx001 0.191575* nrc015 -190.50565272 RS-RFO BFGS 0(1)
18 -190.50903146 -0.01240207 0.040279 -0.016740 dEdx008 0.206379* nrc011 -190.51616668 RS-RFO BFGS 0(1)
19 -190.49148205 0.01754942 0.073231 -0.049364 dEdx002 0.178445 nrc015 -190.49702112 RS-RFO BFGS 0(2)
20 -190.51468858 -0.02320653 0.056912 -0.026029 dEdx010 0.225534* nrc015 -190.52320456 RS-RFO BFGS 0
21 -190.49575590 0.01893268 0.044604 0.019708 dEdx006 0.111015* nrc015 -190.49967378 RS-RFO BFGS 0(6)
22 -190.50782519 -0.01206929 0.161595 0.079992 dEdx017 0.093331* nrc015 -190.51274499 RS-RFO BFGS 0(2)
23 -190.50424073 0.00358446 0.078940 -0.038531 dEdx006 0.184429* nrc014 -190.50737966 RS-RFO BFGS 0(1)
24 -190.49772178 0.00651895 0.322681 0.212164 dEdx015 0.093497* nrc012 -190.51234457 RS-RFO BFGS 0(1)
25 -190.48184106 0.01588072 0.495850 -0.240267 dEdx016 -0.090672* nrc014 -190.50753635 RS-RFO BFGS 0(1)
26 -190.47113523 0.01070583 0.173735 -0.073870 dEdx012 -0.116354* nrc013 -190.48549226 RS-RFO BFGS 0(2)
27 -190.44474869 0.02638654 0.101496 -0.074914 dEdx015 0.144251* nrc010 -190.45001196 RS-RFO BFGS 0(2)
28 -190.43307739 0.01167131 0.040631 0.016595 dEdx002 0.074004* nrc010 -190.43564613 RS-RFO BFGS 0(2)
29 -190.39631524 0.03676214 0.289452 -0.164019 dEdx017 0.063899* nrc018 -190.41590874 RS-RFO BFGS 0(2)
30 -190.37873179 0.01758346 0.321092 -0.190101 dEdx015 -0.075005* nrc001 -190.39188061 RS-RFO BFGS 0(2)
31 -190.37316324 0.00556855 0.185175 0.077513 dEdx004 0.091728* nrc001 -190.38260448 RS-RFO BFGS 0(1)
32 -190.35997511 0.01318813 0.178664 -0.092892 dEdx001 0.102499* nrc018 -190.37172560 RS-RFO BFGS 0(2)
33 -190.33191269 0.02806242 0.064081 -0.030962 dEdx016 -0.102196* nrc018 -190.33644115 RS-RFO BFGS 0(3)
34 -190.30782385 0.02408884 0.068059 -0.033286 dEdx017 -0.163622* nrc018 -190.31525965 RS-RFO BFGS 0(2)
35 -190.28945056 0.01837329 0.080696 -0.039055 dEdx017 -0.143611* nrc018 -190.29542428 RS-RFO BFGS 0(2)
36 -190.26286285 0.02658771 0.101016 -0.043088 dEdx011 -0.147183* nrc014 -190.27291061 RS-RFO BFGS 0(3)
37 -190.24963415 0.01322869 0.050007 0.024756 dEdx003 -0.232118* nrc004 -190.25775324 RS-RFO BFGS 0(4)
38 -190.24888074 0.00075341 0.061938 0.037154 dEdx014 -0.140051* nrc004 -190.25415439 RS-RFO BFGS 0(4)
39 -190.25376068 -0.00487994 0.061014 0.033763 dEdx011 0.066730* nrc005 -190.25675204 RS-RFO BFGS 0(4)
40 -190.25112778 0.00263290 0.054053 -0.033453 dEdx003 -0.085394* nrc005 -190.25491316 RS-RFO BFGS 0(4)
41 -190.24559310 0.00553468 0.064381 -0.035053 dEdx002 0.050198* nrc011 -190.24852887 RS-RFO BFGS 0(4)
42 -190.23683087 0.00876223 0.062751 0.032050 dEdx014 0.109246* nrc011 -190.24215872 RS-RFO BFGS 0(5)
43 -190.23135526 0.00547561 0.080975 0.036017 dEdx003 0.094127* nrc011 -190.23762563 RS-RFO BFGS 0(5)
44 -190.22737396 0.00398130 0.084617 0.041690 dEdx009 -0.152818* nrc016 -190.23915025 RS-RFO BFGS 0(5)
45 -190.21400218 0.01337178 0.039207 -0.021952 dEdx010 0.207363* nrc005 -190.21896351 RS-RFO BFGS 0(6)
46 -190.20292760 0.01107458 0.039573 0.034462 dEdx003 0.153994* nrc004 -190.20665474 RS-RFO BFGS 0(6)
47 -190.19234725 0.01058035 0.034009 -0.021599 dEdx012 0.179115* nrc006 -190.19565743 RS-RFO BFGS 0(5)
48 -190.17704174 0.01530551 0.075082 -0.046523 dEdx016 -0.141955* nrc015 -190.18311374 RS-RFO BFGS 0(6)
49 -190.15775235 0.01928939 0.055061 0.034544 dEdx009 0.160701* nrc009 -190.16470646 RS-RFO BFGS 0(6)
50 -190.14076129 0.01699106 0.039192 0.017468 dEdx001 0.128564* nrc003 -190.14268056 RS-RFO BFGS 0(6)
+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 1.2403E-01 1.2000E-03 No + 9.2377E-03 3.0000E-04 No +
+-----+----------------------------------+----------------------------------+
+ Max + 1.8953E-01 1.8000E-03 No + 1.7468E-02 4.5000E-04 No +
+-----+----------------------------------+----------------------------------+
Convergence not reached yet!
*****************************************************************************************************************
*****************************************************************************************************************
++ Geometry section
********************************************************************************
Geometrical information of the new structure
********************************************************************************
*********************************************************
* Nuclear coordinates for the next iteration / Bohr *
*********************************************************
ATOM X Y Z
C1 5.147215 -0.143150 -0.316409
C2 0.822782 -1.258092 0.014973
C3 -2.499886 1.072776 0.335368
O4 -4.729547 0.598610 0.619501
H5 5.546804 1.453841 0.468883
H6 7.133015 -0.790396 -0.665795
H7 -3.549850 2.929275 -0.253762
H8 1.545047 -2.558010 -0.275533
*********************************************************
* Nuclear coordinates for the next iteration / Angstrom *
*********************************************************
ATOM X Y Z
C1 2.723789 -0.075751 -0.167436
C2 0.435397 -0.665753 0.007923
C3 -1.322883 0.567689 0.177469
O4 -2.502769 0.316771 0.327826
H5 2.935242 0.769340 0.248122
H6 3.774629 -0.418259 -0.352323
H7 -1.878500 1.550106 -0.134285
H8 0.817604 -1.353641 -0.145806
--
--- Stop Module: slapaf at Sun Mar 7 12:41:07 2021 /rc=_RC_CONTINUE_LOOP_ ---
*** files: Molcas21.geo.molden Molcas21.slapaf.h5 Molcas21.structure Molcas21.Opt.xyz xmldump
saved to directory /home/max/Sandbox/S-T-Crossing
>>> COPY Molcas21.RunFile2 Molcas21.Singlet.RunFile
>>> COPY Molcas21.RunFile Molcas21.Triplet.RunFile
>>> END DO
.#######################.
.# Convergence problem #.
.#######################.
Timing: Wall=890.56 User=1151.74 System=2544.31Do any of you know what could be causing this problem? Thank you!
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#2 2021-03-08 12:29:12
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: S1/T2 MECP optimizations not converging
I don't think it's related (at least not directly) to the compiler. It's probably more a problem of unstable active space or electronic states. You should check that the orbitals and states are the ones you actually want and remain those during the optimization.
Note that the sample you linked has no scientific foundation, it's just something that happened to work at the time (it doesn't converge for me with v19.11, for example), there is no guarantee it will converge or give any reasonable result.
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#3 2021-03-09 00:20:59
- MaxParadiz
- Member
- Registered: 2019-09-01
- Posts: 22
Re: S1/T2 MECP optimizations not converging
Dear Ignacio,
Thank you for taking a look at my problem!
I am sorry for giving such a bad example. I should have made sure that it would converge first! I thought that using a "familiar" case would be more helpful.
I found in the gitlab issues the Fortran flag to get GCC 10 to compile OpenMolcas 19, and compiled succesfully. So I now have identically compiled copies in the same machine to compare.
I selected a geometry from the literature for the S1/T1 crossing in acetone (10.1021/jz100551y).
This input converges in only six iterations in v19, but will distort and never converge in v21.
&GATEWAY
Coord=10
C -6.15060 1.57918 0.14634
C -5.07992 2.57577 -0.04362
H -7.12747 2.06812 -0.05376
H -6.19632 1.20323 1.19351
H -6.07076 0.73174 -0.57161
C -3.89849 1.74700 0.26132
H -3.90425 1.37343 1.31032
H -2.98949 2.37665 0.15814
H -3.77875 0.90295 -0.45507
O -5.18165 4.25227 -0.49816
Basis=ANO-RCC-MB
Group=NoSym
Constraints
a = Ediff
Value
a = 0.000
End of Constraints
>>> EXPORT MOLCAS_MAXITER=500
>> Do While
&SEWARD
>>> If (Iter = 1) <<<
&SCF
>>> EndIf <<<
&RASSCF
NActel = 6
RAS2 = 5
Spin=1
Charge=0
CIRoot = 2 2 1
RlxRoot = 2
&ALASKA
PNEW
>>COPY $WorkDir/$Project.RunFile $WorkDir/RUNFILE2
&RASSCF
Spin=3
NActel = 6
RAS2 = 5
Charge= 0
CIRoot = 2 2 1
RlxRoot=1
&ALASKA
PNEW
&SLAPAF
>>> EndDoFor now my solution is to use OpenMolcas 19 for these crossings. Hopefully whatever the issue is is endemic to my computer.
Thanks again for being so helpful!
Max
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#4 2021-03-10 14:32:00
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: S1/T2 MECP optimizations not converging
Thanks for the sample. It turns out there was a rather trivial bug introduced between 20.10 and 21.02, it should be fixed now: https://gitlab.com/Molcas/OpenMolcas/-/ … quests/404
Now, you said you had problems with 20.10 too? Then it must be a different issue.
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#5 2021-03-10 21:22:06
- MaxParadiz
- Member
- Registered: 2019-09-01
- Posts: 22
Re: S1/T2 MECP optimizations not converging
Great, thank you!!
I installed "v20.10" around February 12 from source by cloning the master branch from gitlab, so maybe it was already part of the source. I was calling it v20.10 because that's the version that the the log file printed, but maybe "v20.10-859-g8204e473-dirty' is how I should refer to it. Sorry, I am not too familiar with git version control and terminology yet!
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#6 2021-03-11 09:44:38
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: S1/T2 MECP optimizations not converging
v20.10 is a tag that refers to a specific commit that should never change: 01fe7a2bd
If you clone/checkout/install a commit that doesn't exactly match one of the "release" tags (as it happens when you just clone the latest master), you'll get a version string that looks like yours: "v20.10-859-g8204e473-dirty", which means:
859 commits after v20.10
the git commit sha is 8204e473
the source code is dirty, i.e. there are some modified files, so there is no guarantee your code looks like mine
In that case, for reproducibility purposes, you should undo your modifications such that your version doesn't contain "dirty", and quote your version as "v20.10-859-g8204e473".
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#7 2021-03-12 17:26:42
- MaxParadiz
- Member
- Registered: 2019-09-01
- Posts: 22
Re: S1/T2 MECP optimizations not converging
Thank you for this clear explanation!
It is interesting to see that the 859 does carry some information. I will be more precise when discussing versions from now on.
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