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molcas.diff
commit 959d3808839b8c543cdf5594df134412eccd4b78
tree 0591af3110fb700dc4b46c77003034aace9d232b
parent b2d0628c231e483060c4b490ce538082ac1dc20b
author Eric Berquist <eric.berquist@gmail.com> 1459020655 -0400
committer Eric Berquist <eric.berquist@gmail.com> 1470180972 -0400
MOLCAS: Start parser.
diff --git a/data/Molcas/basicMolcas8.0/C_bigbasis.in b/data/Molcas/basicMolcas8.0/C_bigbasis.in
new file mode 100644
index 0000000..1e5062a
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/C_bigbasis.in
@@ -0,0 +1,11 @@
+&gateway
+ coord
+ 1
+
+ C -1.4152533224 0.2302217854 0.0000000000
+ basis = aug-cc-pvqz
+ group = nosym
+
+&seward
+
+&scf
diff --git a/data/Molcas/basicMolcas8.0/C_bigbasis.out b/data/Molcas/basicMolcas8.0/C_bigbasis.out
new file mode 100644
index 0000000..3be51c3
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/C_bigbasis.out
@@ -0,0 +1,577 @@
+
+
+ MOL
+ MOL
+ MOL CASMO
+ MOLCA SM OL
+ MO LC AS MO
+ MO LC AS MO
+ MO L CAS MO
+ M O LCA S MO
+ MOL CA SMO L
+ MOL CAS M OLCA SM
+ MOLCASM OLCAS MOLCA SMOLCA
+ MOLCASMOL CASMOLCASMOLCAS MOLCASMOL
+ MOLCASMOLC AS MO LCA SMO
+ MOLCASMOLC ASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCASM O LCA
+ MOLCASMOL CASMOLCASMOLCASMO L CAS MOLC AS MOL
+ MOLCASMOL CASMOLCASMOLCASMOL C ASM OL CA SM O L
+ MOLCASMOL CASMOLCASMOLCASMO LCA S M O L
+ MOLCASMO LCASMOLCASMOLCA SMO L C A SMO
+ MOLCAS MOLCASMOLCASM OLC A SMOL C
+ MOL CASM OLCASMO L C ASM O L CA SM O L
+ MOLCASMOL CASM O LCAS M O LCAS
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASM
+ MOLCASMOLCASMOLCASM version 8.0
+ MOLCASMOLCA
+ MOL
+
+ Copyright, all rights, reserved:
+ Permission is hereby granted to use
+ but not to reproduce or distribute any part of this
+ program. The use is restricted to research purposes only.
+ Lund University, Sweden, 2014.
+
+ For the author list and the recommended citation,
+ consult http://www.molcas.org/citations.html
+
+
+ -------------------------------------------------------------------
+ |
+ | Project = C_bigbasis
+ | Submitted from = /scratch/2747551.clusman0a.frank.sam.pitt.edu
+ | Scratch area = /scratch/2747551.clusman0a.frank.sam.pitt.edu/C_bigbasis
+ | Save outputs to = /home/dlambrecht/erb74/tests/molcas/80/cclib
+ | Molcas = /opt/sam/molcas/8.0
+ |
+ | Scratch area is empty
+ |
+ | MOLCAS_CPUS = 1
+ |MOLCAS_KEEP_WORKDIR = no
+ |
+ -------------------------------------------------------------------
+--- Start Module: auto at Sun Mar 22 10:39:21 2015
+
+++ --------- Input file ---------
+
+ &gateway
+ coord
+ 1
+ C -1.4152533224 0.2302217854 0.0000000000
+ basis
+ aug-cc-pvqz
+ group
+ nosym
+ &seward
+ &scf
+
+-- ----------------------------------
+
+--- Start Module: gateway at Sun Mar 22 10:39:21 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module GATEWAY with 2048 MB of memory
+ at 10:39:21 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+++ 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:
+
+ 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 13 6 X
+ p 7 5 X
+ d 4 4 X
+ f 3 3 X
+ g 2 2 X
+--
+
+
+++ Molecular structure info:
+ -------------------------
+
+ ************************************************
+ **** Cartesian Coordinates / Bohr, Angstrom ****
+ ************************************************
+
+ Center Label x y z x y z
+ 1 C1 -2.674441 0.435056 0.000000 -1.415253 0.230222 0.000000
+--
+
+
+++ Rigid rotor info:
+ -----------------
+
+
+ Total mass (a) : 12.00000
+
+ Center of mass
+ X Y Z
+ -2.67444 0.43506 0.00000
+
+ Reference system based on center of mass
+ Coordinates and Masses of Atoms, in au and A
+ X Y Z Mass
+ 0.00000 0.00000 0.00000 12.00000
+
+--
+
+
+ Nuclear Potential Energy 0.00000000 au
+
+--- Stop Module: gateway at Sun Mar 22 10:39:21 2015 /rc=0 ---
+*** files: xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+--- Start Module: seward at Sun Mar 22 10:39:21 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SEWARD with 2048 MB of memory
+ at 10:39:21 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ SEWARD will generate:
+ Multipole Moment integrals up to order 2
+ Kinetic Energy integrals
+ Nuclear Attraction integrals (point charge)
+ One-Electron Hamiltonian integrals
+ 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 0.00000000 au
+
+
+ Basis set specifications :
+ Symmetry species a
+ Basis functions 80
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: seward at Sun Mar 22 10:39:22 2015 /rc=0 ---
+*** files: C_bigbasis.guessorb.molden C_bigbasis.GssOrb xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+*** Making symbolic link for INPORB -> /scratch/2747551.clusman0a.frank.sam.pitt.edu/C_bigbasis/C_bigbasis.GssOrb
+***
+--- Start Module: scf at Sun Mar 22 10:39:24 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SCF with 2048 MB of memory
+ at 10:39:24 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+++ Input section:
+ --------------
+
+ Header of the integral files:
+
+ Integrals generated by seward 4.2.0 , Sun Mar 22 10:39:21 2015
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 C1 -1.41525332 0.23022179 0.00000000
+ -----------------------------------------------------
+ Nuclear repulsion energy = 0.00000000
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Aufbau 3
+ Start temperature = 0.500
+ End temperature = 0.010
+ Temperature Factor= 0.460
+ 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 9
+ 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 0.15E+00
+ 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-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
+ Energy Energy Energy Change Delta Norm in Sec.
+ 1 -36.83817703 -50.43096166 13.59278464 0.00E+00 0.16E+00* 0.27E+01* 0.30E+01 0.33E+02 NoneDa 0.
+ 2 -36.03405202 -45.74525152 9.71119950 0.80E+00* 0.14E+00* 0.93E-02* 0.26E+01 0.43E+01 Damp 0.
+ 3 -37.08936118 -48.41536598 11.32600480 -0.11E+01* 0.12E+00* 0.91E-01* 0.97E+00 0.16E+01 Damp 0.
+ 4 -37.31610460 -50.54103969 13.22493509 -0.23E+00* 0.11E+00* 0.96E-01* 0.72E+00 0.27E+01 Damp 0.
+ 5 -37.33596239 -49.47021484 12.13425245 -0.20E-01* 0.59E-01* 0.59E-01* 0.37E+00 0.16E+01 Damp 0.
+ 6 -37.34196420 -50.05813810 12.71617389 -0.60E-02* 0.29E-01* 0.32E-01* 0.58E-01 0.33E-01 Damp 0.
+ 7 -37.34335915 -49.76500984 12.42165068 -0.14E-02* 0.15E-01* 0.16E-01* 0.15E-01 0.52E-01 Damp 0.
+ 8 -37.34375459 -49.91427261 12.57051803 -0.40E-03* 0.73E-02* 0.77E-02* 0.14E-02 0.21E-02 Damp 0.
+ 9 -37.34383852 -49.84237596 12.49853744 -0.84E-04* 0.36E-02* 0.39E-02* 0.22E-03 0.24E-03 Damp 0.
+ 10 -37.34386162 -49.87850645 12.53464483 -0.23E-04* 0.18E-02* 0.19E-02* 0.42E-04 0.29E-04 Damp 0.
+ 11 -37.34386665 -49.86090269 12.51703604 -0.50E-05* 0.87E-03* 0.95E-03* 0.56E-05 0.35E-05 Damp 0.
+ 12 -37.34386802 -49.86971684 12.52584882 -0.14E-05* 0.44E-03* 0.46E-03* 0.99E-06 0.24E-05 Damp 0.
+ 13 -37.34386832 -49.86541140 12.52154307 -0.30E-06* 0.21E-03* 0.23E-03* 0.47E-05 0.40E-05 Damp 0.
+ 14 -37.34386840 -49.86756737 12.52369898 -0.76E-07* 0.11E-03* 0.11E-03 0.74E-05 0.20E-04 Damp 0.
+ 15 -37.34386843 -49.86651132 12.52264289 -0.35E-07* 0.80E-04 0.61E-04 0.18E-06 0.13E-06 Damp 0.
+ 16 -37.34386930 -49.86705168 12.52318238 -0.87E-06* 0.17E-03* 0.82E-04 0.19E-05 0.18E-05 Damp 0.
+ 17 -37.34392641 -49.86679686 12.52287045 -0.57E-04* 0.16E-02* 0.67E-03* 0.48E-04 0.36E-04 Damp 0.
+ 18 -37.34779975 -49.86836020 12.52056045 -0.39E-02* 0.14E-01* 0.55E-02* 0.68E-04 0.95E-04 Damp 0.
+ 19 -37.49911190 -49.93668778 12.43757588 -0.15E+00* 0.10E+00* 0.35E-01* 0.29E-02 0.19E-02 Damp 0.
+ 20 -37.60227872 -50.24271418 12.64043546 -0.10E+00* 0.49E-01* 0.24E-01* 0.62E-01 0.23E-01 Damp 0.
+ 21 -37.60422700 -50.29571569 12.69148870 -0.19E-02* 0.17E-01* 0.55E-02* 0.19E-01 0.81E-02 Damp 0.
+
+ Fermi aufbau procedure completed!
+ nOcc= 3
+
+ 22 -37.60449597 -50.30442271 12.69992674 -0.27E-03* 0.68E-02* 0.21E-02* 0.46E-02 0.36E-02 Damp 0.
+ 23 -37.60453564 -50.30852242 12.70398678 -0.40E-04* 0.26E-02* 0.83E-03* 0.68E-03 0.30E-03 Damp 0.
+ 24 -37.60454159 -50.31002701 12.70548542 -0.60E-05* 0.10E-02* 0.32E-03* 0.20E-03 0.25E-03 Damp 0.
+ 25 -37.60454249 -50.31061503 12.70607254 -0.90E-06* 0.40E-03* 0.12E-03 0.75E-03 0.76E-03 Damp 0.
+ 26 -37.60454262 -50.31084283 12.70630021 -0.14E-06* 0.10E-03* 0.12E-03 0.12E-01 0.34E-02 QNRc2D 0.
+ 27 -37.60454264 -50.31093140 12.70638876 -0.21E-07* 0.65E-04* 0.19E-04 0.15E-04 0.26E-04 QNRc2D 0.
+ 28 -37.60454265 -50.31098777 12.70644512 -0.37E-08* 0.12E-06 0.66E-07 0.97E-02 0.91E-02 QNRc2D 0.
+ 29 -37.60454265 -50.31098776 12.70644512 0.11E-12 0.54E-08 0.15E-08 0.97E-04 0.21E-03 QNRc2D 0.
+
+ Convergence after 29 Macro Iterations and 0 additional LS Iterations...
+--
+
+ *****************************************************************************************************************************
+ * *
+ * SCF/KS-DFT Program, Final results *
+ * *
+ * *
+ * *
+ * Final Results *
+ * *
+ *****************************************************************************************************************************
+
+:: Total SCF energy -37.6045426484
+ One-electron energy -50.3109877641
+ Two-electron energy 12.7064451157
+ Nuclear repulsion energy 0.0000000000
+ Kinetic energy (interpolated) 37.6036200710
+ Virial theorem 1.0000245343
+ Total spin, S(S+1) 0.0000000000
+ Total spin, S 0.0000000000
+ Max non-diagonal density matrix element 0.0000000000
+ Max non-diagonal Fock matrix element 0.0000000015
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: SCF orbitals
+
+ test print out
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -11.3650 -0.7256 -0.3584 0.0189 0.0189 0.0834 0.0899 0.1082 0.1082 0.2324
+ Occ. No. 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ 1 C1 1s 1.0003 -0.0006 -0.0000 -0.0000 0.0000 0.0269 -0.0000 -0.0000 -0.0000 -0.0000
+ 2 C1 2s 0.0005 -1.0105 -0.0000 -0.0000 0.0000 0.3443 -0.0000 -0.0000 -0.0000 0.0000
+ 3 C1 *s -0.0003 -0.0043 -0.0000 0.0000 0.0000 0.0796 0.0000 -0.0000 -0.0000 -0.0000
+ 4 C1 *s -0.0007 0.0007 0.0000 0.0000 -0.0000 -0.4268 0.0000 0.0000 0.0000 0.0000
+ 5 C1 *s 0.0005 0.0169 0.0000 0.0000 0.0000 1.2605 0.0000 -0.0000 -0.0000 -0.0000
+ 6 C1 *s -0.0004 -0.0029 -0.0000 -0.0000 -0.0000 -1.8140 -0.0000 0.0000 0.0000 0.0000
+ 7 C1 2px 0.0000 -0.0000 0.0092 0.5694 -0.0000 -0.0000 -0.0018 -0.0000 -0.4713 0.0000
+ 8 C1 *px -0.0000 0.0000 -0.0001 -0.0115 0.0000 -0.0000 -0.0004 -0.0000 -0.0416 0.0000
+ 9 C1 *px -0.0000 0.0000 -0.0001 0.0360 -0.0000 0.0000 0.0010 0.0000 0.1060 0.0000
+ 10 C1 *px -0.0000 0.0000 0.0004 0.0954 -0.0000 -0.0000 -0.0045 -0.0000 -0.6895 -0.0000
+ 11 C1 *px -0.0000 0.0000 0.0002 0.5280 -0.0000 0.0000 0.0119 0.0000 1.1880 -0.0000
+ 12 C1 2py 0.0000 0.0000 -0.9813 0.0054 -0.0000 0.0000 0.1951 -0.0000 -0.0044 -0.0000
+ 13 C1 *py -0.0000 0.0000 0.0103 -0.0001 0.0000 0.0000 0.0383 -0.0000 -0.0004 0.0000
+ 14 C1 *py -0.0000 -0.0000 0.0134 0.0003 -0.0000 -0.0000 -0.1109 0.0000 0.0010 -0.0000
+ 15 C1 *py -0.0000 0.0000 -0.0436 0.0009 -0.0000 0.0000 0.4809 -0.0000 -0.0065 0.0000
+ 16 C1 *py 0.0000 -0.0000 -0.0238 0.0050 -0.0000 0.0000 -1.2681 0.0000 0.0112 -0.0000
+ 17 C1 2pz 0.0000 0.0000 -0.0000 0.0000 0.5694 0.0000 0.0000 0.4713 -0.0000 -0.0000
+ 18 C1 *pz -0.0000 0.0000 0.0000 -0.0000 -0.0115 -0.0000 0.0000 0.0416 -0.0000 0.0000
+ 19 C1 *pz -0.0000 -0.0000 0.0000 0.0000 0.0360 -0.0000 -0.0000 -0.1060 0.0000 -0.0000
+ 20 C1 *pz -0.0000 -0.0000 -0.0000 0.0000 0.0954 0.0000 0.0000 0.6895 -0.0000 0.0000
+ 21 C1 *pz 0.0000 0.0000 -0.0000 0.0000 0.5280 -0.0000 -0.0000 -1.1881 0.0000 -0.0000
+ 22 C1 *d2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001
+ 23 C1 *d2- -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0006
+ 24 C1 *d2- 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0018
+ 25 C1 *d2- -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0010 0.0000 0.0000 -0.0000 0.0104
+ 26 C1 *d1- -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
+ 27 C1 *d1- 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 28 C1 *d1- -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
+ 29 C1 *d1- 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 30 C1 *d0 0.0001 0.0011 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0080
+ 31 C1 *d0 -0.0005 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0585
+ 32 C1 *d0 0.0000 0.0043 0.0000 -0.0000 0.0000 0.0053 0.0000 -0.0000 -0.0000 0.1684
+ 33 C1 *d0 -0.0000 0.0022 -0.0000 -0.0000 -0.0000 -0.0311 -0.0000 0.0000 0.0000 -0.9519
+ 34 C1 *d1+ 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 35 C1 *d1+ -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 36 C1 *d1+ 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 37 C1 *d1+ -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001
+ 38 C1 *d2+ 0.0002 0.0019 -0.0000 -0.0000 -0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0046
+ 39 C1 *d2+ -0.0009 -0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0337
+ 40 C1 *d2+ 0.0001 0.0074 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0000 -0.0972
+ 41 C1 *d2+ -0.0001 0.0038 -0.0000 -0.0000 -0.0000 -0.0539 -0.0000 -0.0000 0.0000 0.5495
+ 42 C1 *f3- 0.0000 0.0000 -0.0033 0.0001 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 0.0000
+ 43 C1 *f3- -0.0000 -0.0000 -0.0074 0.0001 -0.0000 0.0000 0.0034 -0.0000 -0.0002 0.0000
+ 44 C1 *f3- 0.0000 -0.0000 -0.0061 0.0003 -0.0000 0.0000 -0.0051 -0.0000 -0.0001 0.0000
+ 45 C1 *f2- 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
+ 46 C1 *f2- -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0000
+ 47 C1 *f2- 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 48 C1 *f1- 0.0000 0.0000 -0.0025 0.0000 -0.0000 -0.0000 0.0004 -0.0000 -0.0000 0.0000
+ 49 C1 *f1- -0.0000 0.0000 -0.0057 0.0000 -0.0000 0.0000 0.0026 -0.0000 -0.0000 -0.0000
+ 50 C1 *f1- 0.0000 -0.0000 -0.0048 0.0000 -0.0000 -0.0000 -0.0039 -0.0000 -0.0000 0.0000
+ 51 C1 *f0 -0.0000 0.0000 -0.0000 0.0000 0.0013 -0.0000 0.0000 0.0009 -0.0000 -0.0000
+ 52 C1 *f0 -0.0000 0.0000 -0.0000 0.0000 0.0024 -0.0000 0.0000 0.0035 -0.0000 0.0000
+ 53 C1 *f0 0.0000 -0.0000 -0.0000 0.0000 0.0072 0.0000 -0.0000 0.0012 -0.0000 -0.0000
+ 54 C1 *f1+ -0.0000 0.0000 0.0000 0.0005 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000
+ 55 C1 *f1+ 0.0000 0.0000 0.0001 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 0.0000
+ 56 C1 *f1+ -0.0000 -0.0000 0.0000 0.0030 -0.0000 0.0000 0.0000 -0.0000 -0.0005 -0.0000
+ 57 C1 *f2+ 0.0000 -0.0000 -0.0000 0.0000 0.0017 -0.0000 0.0000 0.0012 -0.0000 0.0000
+ 58 C1 *f2+ -0.0000 0.0000 -0.0000 0.0000 0.0031 0.0000 0.0000 0.0045 -0.0000 -0.0000
+ 59 C1 *f2+ 0.0000 -0.0000 -0.0000 0.0000 0.0093 -0.0000 -0.0000 0.0016 -0.0000 0.0000
+ 60 C1 *f3+ 0.0000 -0.0000 0.0001 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0015 0.0000
+ 61 C1 *f3+ -0.0000 0.0000 0.0002 0.0038 -0.0000 0.0000 -0.0001 -0.0000 -0.0056 -0.0000
+ 62 C1 *f3+ 0.0000 -0.0000 0.0002 0.0114 -0.0000 -0.0000 0.0001 -0.0000 -0.0019 0.0000
+ 63 C1 *g4- -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 64 C1 *g4- -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001
+ 65 C1 *g3- 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 66 C1 *g3- 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 67 C1 *g2- -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 68 C1 *g2- -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 69 C1 *g1- 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 70 C1 *g1- 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 71 C1 *g0 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0004
+ 72 C1 *g0 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0023
+ 73 C1 *g1+ 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
+ 74 C1 *g1+ -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
+ 75 C1 *g2+ -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0003
+ 76 C1 *g2+ -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0020
+ 77 C1 *g3+ 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 78 C1 *g3+ -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 79 C1 *g4+ -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0005
+ 80 C1 *g4+ -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0027
+
+ Orbital 11 12 13 14 15 16 17 18
+ Energy 0.2324 0.2416 0.2416 0.2454 0.4453 0.4640 0.4640 0.5032
+ Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ 1 C1 1s -0.0000 -0.0000 -0.0000 0.0046 -0.0000 -0.0000 0.0000 -0.0828
+ 2 C1 2s 0.0000 -0.0000 -0.0000 0.0278 0.0000 0.0000 -0.0000 0.2744
+ 3 C1 *s -0.0000 -0.0000 -0.0000 0.0153 -0.0000 -0.0000 0.0000 -0.3498
+ 4 C1 *s 0.0000 0.0000 0.0000 -0.0900 0.0000 0.0000 -0.0000 2.4914
+ 5 C1 *s -0.0000 -0.0000 -0.0000 0.1593 -0.0000 -0.0000 0.0000 -3.8060
+ 6 C1 *s 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 -0.0000 1.5460
+ 7 C1 2px -0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0000 -0.9137 -0.0000
+ 8 C1 *px 0.0000 0.0000 -0.0000 -0.0000 0.0018 0.0000 0.1968 0.0000
+ 9 C1 *px -0.0000 -0.0000 -0.0000 0.0000 -0.0059 -0.0000 -0.7106 -0.0000
+ 10 C1 *px 0.0000 0.0000 -0.0000 -0.0000 0.0196 0.0000 2.0286 0.0000
+ 11 C1 *px -0.0000 -0.0000 0.0000 0.0000 -0.0074 -0.0000 -0.7292 -0.0000
+ 12 C1 2py 0.0000 -0.0000 0.0000 -0.0000 0.8163 -0.0000 -0.0086 -0.0000
+ 13 C1 *py -0.0000 0.0000 -0.0000 -0.0000 -0.1952 0.0000 0.0019 0.0000
+ 14 C1 *py 0.0000 -0.0000 0.0000 0.0000 0.6312 -0.0000 -0.0067 -0.0000
+ 15 C1 *py -0.0000 0.0000 -0.0000 -0.0000 -2.0813 0.0000 0.0191 0.0000
+ 16 C1 *py 0.0000 -0.0000 0.0000 -0.0000 0.7802 -0.0000 -0.0069 -0.0000
+ 17 C1 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.9138 -0.0000 -0.0000
+ 18 C1 *pz -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1968 0.0000 0.0000
+ 19 C1 *pz -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7107 -0.0000 -0.0000
+ 20 C1 *pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -2.0287 0.0000 0.0000
+ 21 C1 *pz 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7292 -0.0000 -0.0000
+ 22 C1 *d2- -0.0000 -0.0000 -0.0092 -0.0001 -0.0000 -0.0000 0.0000 -0.0001
+ 23 C1 *d2- 0.0000 0.0000 0.0717 0.0012 0.0000 0.0000 0.0000 0.0004
+ 24 C1 *d2- -0.0000 -0.0000 -0.1963 -0.0032 0.0000 -0.0000 0.0000 -0.0014
+ 25 C1 *d2- 0.0000 0.0000 1.0993 0.0179 -0.0000 -0.0000 -0.0000 0.0010
+ 26 C1 *d1- -0.0001 0.0092 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 27 C1 *d1- 0.0006 -0.0717 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 28 C1 *d1- -0.0018 0.1963 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
+ 29 C1 *d1- 0.0104 -1.0995 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 30 C1 *d0 0.0000 0.0000 0.0000 -0.0046 -0.0000 0.0000 -0.0000 -0.0017
+ 31 C1 *d0 -0.0000 -0.0000 -0.0000 0.0363 0.0000 -0.0000 -0.0000 0.0131
+ 32 C1 *d0 0.0000 0.0000 0.0000 -0.0987 0.0000 0.0000 -0.0000 -0.0415
+ 33 C1 *d0 -0.0001 -0.0000 -0.0000 0.5490 -0.0000 -0.0000 -0.0000 0.0312
+ 34 C1 *d1+ -0.0093 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 35 C1 *d1+ 0.0675 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 36 C1 *d1+ -0.1944 -0.0019 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
+ 37 C1 *d1+ 1.0991 0.0104 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 38 C1 *d2+ -0.0000 0.0000 0.0002 -0.0079 -0.0000 -0.0000 0.0000 -0.0029
+ 39 C1 *d2+ 0.0000 -0.0000 -0.0014 0.0629 0.0000 0.0000 -0.0000 0.0227
+ 40 C1 *d2+ -0.0000 0.0000 0.0037 -0.1709 -0.0000 -0.0000 0.0000 -0.0719
+ 41 C1 *d2+ 0.0000 -0.0000 -0.0207 0.9507 -0.0000 0.0000 0.0000 0.0540
+ 42 C1 *f3- -0.0000 -0.0000 -0.0000 0.0000 0.0013 -0.0000 -0.0000 -0.0000
+ 43 C1 *f3- 0.0000 -0.0000 0.0000 -0.0000 0.0123 -0.0000 -0.0004 -0.0000
+ 44 C1 *f3- -0.0000 0.0000 0.0000 0.0000 -0.0417 0.0000 0.0012 0.0000
+ 45 C1 *f2- -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
+ 46 C1 *f2- 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000
+ 47 C1 *f2- 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0000 0.0000
+ 48 C1 *f1- 0.0000 -0.0000 0.0000 0.0000 0.0010 -0.0000 -0.0000 -0.0000
+ 49 C1 *f1- 0.0000 -0.0000 -0.0000 -0.0000 0.0095 -0.0000 -0.0000 -0.0000
+ 50 C1 *f1- -0.0000 0.0000 -0.0000 0.0000 -0.0324 0.0000 0.0001 0.0000
+ 51 C1 *f0 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0010 -0.0000 -0.0000
+ 52 C1 *f0 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0091 -0.0000 0.0000
+ 53 C1 *f0 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0259 0.0000 0.0000
+ 54 C1 *f1+ 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0000
+ 55 C1 *f1+ -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0037 -0.0000
+ 56 C1 *f1+ -0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0106 0.0000
+ 57 C1 *f2+ 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0013 -0.0000 0.0000
+ 58 C1 *f2+ 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0117 -0.0000 0.0000
+ 59 C1 *f2+ 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0334 0.0000 -0.0000
+ 60 C1 *f3+ -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0016 -0.0000
+ 61 C1 *f3+ -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0144 0.0000
+ 62 C1 *f3+ 0.0000 -0.0000 -0.0000 0.0000 0.0012 0.0000 0.0409 0.0000
+ 63 C1 *g4- -0.0000 -0.0000 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 0.0000
+ 64 C1 *g4- 0.0000 0.0000 0.0054 0.0002 -0.0000 -0.0000 0.0000 -0.0000
+ 65 C1 *g3- -0.0000 0.0006 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 66 C1 *g3- 0.0001 -0.0038 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 67 C1 *g2- 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 68 C1 *g2- -0.0000 0.0000 0.0020 0.0001 0.0000 0.0000 0.0000 -0.0000
+ 69 C1 *g1- -0.0000 0.0007 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 70 C1 *g1- 0.0000 -0.0043 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 71 C1 *g0 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0000 0.0000 0.0001
+ 72 C1 *g0 -0.0000 -0.0000 -0.0000 0.0024 -0.0000 0.0000 -0.0000 -0.0004
+ 73 C1 *g1+ -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 74 C1 *g1+ 0.0014 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 75 C1 *g2+ 0.0000 0.0000 0.0000 -0.0006 -0.0000 0.0000 -0.0000 0.0001
+ 76 C1 *g2+ -0.0000 -0.0000 -0.0000 0.0035 0.0000 -0.0000 0.0000 -0.0006
+ 77 C1 *g3+ -0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
+ 78 C1 *g3+ 0.0038 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 79 C1 *g4+ -0.0000 0.0000 0.0000 -0.0007 -0.0000 -0.0000 0.0000 0.0001
+ 80 C1 *g4+ 0.0000 -0.0000 -0.0002 0.0047 0.0000 0.0000 -0.0000 -0.0007
+--
+
+
+++ Molecular charges:
+ ------------------
+
+ Mulliken charges per centre and basis function type
+ ---------------------------------------------------
+
+ C1
+ 1s 2.0005
+ 2s 2.0207
+ 2px 0.0002
+ 2pz 0.0000
+ 2py 1.9596
+ *s -0.0215
+ *px 0.0000
+ *pz 0.0000
+ *py 0.0396
+ *d2+ 0.0002
+ *d1+ 0.0000
+ *d0 0.0001
+ *d1- 0.0000
+ *d2- 0.0000
+ *f3+ 0.0000
+ *f2+ 0.0000
+ *f1+ 0.0000
+ *f0 0.0000
+ *f1- 0.0002
+ *f2- 0.0000
+ *f3- 0.0004
+ *g4+ 0.0000
+ *g3+ 0.0000
+ *g2+ 0.0000
+ *g1+ 0.0000
+ *g0 0.0000
+ *g1- 0.0000
+ *g2- 0.0000
+ *g3- 0.0000
+ *g4- 0.0000
+ Total 6.0000
+
+ N-E -0.0000
+
+ Total electronic charge= 6.000000
+
+ 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= 0.0000 Y= -0.0000 Z= 0.0000 Total= 0.0000
+ Quadrupole Moment (Debye*Ang):
+ Origin of the operator (Ang)= -1.4153 0.2302 0.0000
+ XX= -5.0727 XY= 0.0421 XZ= 0.0000 YY= -9.5398
+ YZ= -0.0000 ZZ= -5.0723
+ In traceless form (Debye*Ang)
+ XX= 2.2333 XY= 0.0631 XZ= 0.0000 YY= -4.4673
+ YZ= -0.0000 ZZ= 2.2339
+--
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: scf at Sun Mar 22 10:39:29 2015 /rc=0 ---
+*** files: C_bigbasis.ScfOrb C_bigbasis.scf.molden xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+Clean Work directory /scratch/2747551.clusman0a.frank.sam.pitt.edu/C_bigbasis
+ Timing: Wall=9 User=5.09 System=0.82
+
+ Happy landing!
+
+--- Stop Module: auto at Sun Mar 22 10:39:29 2015 /rc=0 ---
+--- Module auto spent 8 seconds
diff --git a/data/Molcas/basicMolcas8.0/MoOCl4_sp.in b/data/Molcas/basicMolcas8.0/MoOCl4_sp.in
new file mode 100644
index 0000000..557c820
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/MoOCl4_sp.in
@@ -0,0 +1,47 @@
+$comment
+ MoOCl4, single point, with pseudopotentials, RB3LYP/{LanL2MB/6-31G(d)}
+$end
+
+$rem
+ method = b3lyp
+ basis = gen
+ ecp = gen
+ unrestricted = false
+ scf_guess = gwh
+ scf_algorithm = diis_gdm
+ scf_convergence = 9
+ thresh = 14
+ max_scf_cycles = 200
+ print_general_basis = true
+$end
+
+$molecule
+ -2 1
+Mo 0.000325 -0.000325 0.051810
+ O 0.000206 -0.000206 1.741504
+Cl 1.711727 -1.711727 -0.659846
+Cl -1.710992 -1.711738 -0.660079
+Cl -1.711004 1.711004 -0.660311
+Cl 1.711738 1.710992 -0.660079
+$end
+
+$basis
+ O
+ 6-31g(d)
+ ****
+ Mo
+ lanl2dz
+ ****
+ Cl
+ lanl2dz
+ ****
+$end
+
+$ecp
+ Mo
+ lanl2dz
+ ****
+ Cl
+ lanl2dz
+ ****
+$end
\ No newline at end of file
diff --git a/data/Molcas/basicMolcas8.0/dvb_gopt.in b/data/Molcas/basicMolcas8.0/dvb_gopt.in
new file mode 100644
index 0000000..8249629
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_gopt.in
@@ -0,0 +1,33 @@
+$comment
+ Divinylbenzene, geometry optimization, RB3LYP/STO-3G
+$end
+
+$rem
+ jobtype = opt
+ method = b3lyp
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+$end
diff --git a/data/Molcas/basicMolcas8.0/dvb_ir.in b/data/Molcas/basicMolcas8.0/dvb_ir.in
new file mode 100644
index 0000000..d26a8d5
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_ir.in
@@ -0,0 +1,33 @@
+$comment
+ Divinylbenzene, frequencies (analytic), RB3LYP/STO-3G
+$end
+
+$rem
+ jobtype = freq
+ method = b3lyp
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ C -1.4152533224 0.2302217854 0.0000000000
+ C 1.4152533224 -0.2302217854 0.0000000000
+ C -0.4951331558 1.3144608674 0.0000000000
+ C 0.4951331558 -1.3144608674 0.0000000000
+ C 0.8894090436 1.0909493743 0.0000000000
+ C -0.8894090436 -1.0909493743 0.0000000000
+ H -0.8795511985 2.3437343748 0.0000000000
+ H 0.8795511985 -2.3437343748 0.0000000000
+ H 1.5779041557 1.9450061275 0.0000000000
+ H -1.5779041557 -1.9450061275 0.0000000000
+ C 2.8845844962 -0.5210893778 0.0000000000
+ C -2.8845844962 0.5210893778 0.0000000000
+ H 3.1403356810 -1.5919605685 0.0000000000
+ H -3.1403356810 1.5919605685 0.0000000000
+ C 3.8800428103 0.3822535424 0.0000000000
+ C -3.8800428103 -0.3822535424 0.0000000000
+ H 3.6946765858 1.4624389570 0.0000000000
+ H -3.6946765858 -1.4624389570 0.0000000000
+ H 4.9316453546 0.0711049543 0.0000000000
+ H -4.9316453546 -0.0711049543 0.0000000000
+$end
diff --git a/data/Molcas/basicMolcas8.0/dvb_raman.in b/data/Molcas/basicMolcas8.0/dvb_raman.in
new file mode 100644
index 0000000..4d80d2a
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_raman.in
@@ -0,0 +1,34 @@
+$comment
+ Divinylbenzene, Raman (numerical), RB3LYP/STO-3G
+$end
+
+$rem
+ jobtype = freq
+ method = b3lyp
+ basis = sto-3g
+ doraman = true
+$end
+
+$molecule
+ 0 1
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+$end
diff --git a/data/Molcas/basicMolcas8.0/dvb_sp.in b/data/Molcas/basicMolcas8.0/dvb_sp.in
new file mode 100644
index 0000000..991a141
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_sp.in
@@ -0,0 +1,31 @@
+&gateway
+ coord
+ 20
+
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+ basis = sto-3g
+ group = nosym
+
+&seward
+
+&scf
+ ksdft = b3lyp
diff --git a/data/Molcas/basicMolcas8.0/dvb_sp.out b/data/Molcas/basicMolcas8.0/dvb_sp.out
new file mode 100644
index 0000000..334756f
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_sp.out
@@ -0,0 +1,1066 @@
+
+
+ MOL
+ MOL
+ MOL CASMO
+ MOLCA SM OL
+ MO LC AS MO
+ MO LC AS MO
+ MO L CAS MO
+ M O LCA S MO
+ MOL CA SMO L
+ MOL CAS M OLCA SM
+ MOLCASM OLCAS MOLCA SMOLCA
+ MOLCASMOL CASMOLCASMOLCAS MOLCASMOL
+ MOLCASMOLC AS MO LCA SMO
+ MOLCASMOLC ASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCASM O LCA
+ MOLCASMOL CASMOLCASMOLCASMO L CAS MOLC AS MOL
+ MOLCASMOL CASMOLCASMOLCASMOL C ASM OL CA SM O L
+ MOLCASMOL CASMOLCASMOLCASMO LCA S M O L
+ MOLCASMO LCASMOLCASMOLCA SMO L C A SMO
+ MOLCAS MOLCASMOLCASM OLC A SMOL C
+ MOL CASM OLCASMO L C ASM O L CA SM O L
+ MOLCASMOL CASM O LCAS M O LCAS
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASM
+ MOLCASMOLCASMOLCASM version 8.0
+ MOLCASMOLCA
+ MOL
+
+ Copyright, all rights, reserved:
+ Permission is hereby granted to use
+ but not to reproduce or distribute any part of this
+ program. The use is restricted to research purposes only.
+ Lund University, Sweden, 2014.
+
+ For the author list and the recommended citation,
+ consult http://www.molcas.org/citations.html
+
+
+ -------------------------------------------------------------------
+ |
+ | Project = dvb_sp
+ | Submitted from = /scratch/2747549.clusman0a.frank.sam.pitt.edu
+ | Scratch area = /scratch/2747549.clusman0a.frank.sam.pitt.edu/dvb_sp
+ | Save outputs to = /home/dlambrecht/erb74/tests/molcas/80/cclib
+ | Molcas = /opt/sam/molcas/8.0
+ |
+ | Scratch area is empty
+ |
+ | MOLCAS_CPUS = 1
+ |MOLCAS_KEEP_WORKDIR = no
+ |
+ -------------------------------------------------------------------
+--- Start Module: auto at Sun Mar 22 10:31:11 2015
+
+++ --------- Input file ---------
+
+ &gateway
+ coord
+ 20
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+ basis
+ sto-3g
+ group
+ nosym
+ &seward
+ &scf
+ ksdft
+ b3lyp
+
+-- ----------------------------------
+
+--- Start Module: gateway at Sun Mar 22 10:31:11 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module GATEWAY with 2048 MB of memory
+ at 10:31:11 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+++ 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:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+
+
+ Basis set label:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+
+
+ Basis set label:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+--
+
+
+++ Molecular structure info:
+ -------------------------
+
+ ************************************************
+ **** Cartesian Coordinates / Bohr, Angstrom ****
+ ************************************************
+
+ Center Label x y z x y z
+ 1 C1 0.526628 -2.582937 0.000000 0.278679 -1.366832 0.000000
+ 2 C2 2.500165 -0.834760 0.000000 1.323030 -0.441736 0.000000
+ 3 C3 1.973526 1.747713 0.000000 1.044345 0.924850 0.000000
+ 4 C4 -0.526628 2.582937 0.000000 -0.278679 1.366832 0.000000
+ 5 C5 -2.500165 0.834760 0.000000 -1.323030 0.441736 0.000000
+ 6 C6 -1.973526 -1.747713 0.000000 -1.044345 -0.924850 0.000000
+ 7 H7 4.471006 -1.493597 0.000000 2.365954 -0.790377 0.000000
+ 8 H8 3.528990 3.125758 0.000000 1.867461 1.654080 0.000000
+ 9 H9 -4.471006 1.493597 0.000000 -2.365954 0.790377 0.000000
+ 10 H10 -3.528990 -3.125758 0.000000 -1.867461 -1.654080 0.000000
+ 11 C11 -1.108498 5.434662 0.000000 -0.586592 2.875899 0.000000
+ 12 C12 0.686919 7.182403 0.000000 0.363502 3.800764 0.000000
+ 13 H13 -3.130289 5.903397 0.000000 -1.656478 3.123943 0.000000
+ 14 H14 0.272679 9.216066 0.000000 0.144296 4.876932 0.000000
+ 15 H15 2.708711 6.713669 0.000000 1.433388 3.552720 0.000000
+ 16 C16 1.108498 -5.434662 0.000000 0.586592 -2.875899 0.000000
+ 17 C17 -0.686919 -7.182403 0.000000 -0.363502 -3.800764 0.000000
+ 18 H18 3.130289 -5.903397 0.000000 1.656478 -3.123943 0.000000
+ 19 H19 -0.272679 -9.216066 0.000000 -0.144296 -4.876932 0.000000
+ 20 H20 -2.708711 -6.713669 0.000000 -1.433388 -3.552720 0.000000
+
+ *************************************************
+ **** InterNuclear Distances / Bohr, Angstrom ****
+ *************************************************
+
+ Atom centers Bohr Angstrom
+ 13 H13 11 C11 2.075416 1.098263
+ 14 H14 12 C12
+ 15 H15 12 C12
+ 18 H18 16 C16
+ 19 H19 17 C17
+ 20 H20 17 C17
+ 7 H7 2 C2 2.078047 1.099655
+ 9 H9 5 C5
+ 8 H8 3 C3 2.078094 1.099680
+ 10 H10 6 C6
+ 12 C12 11 C11 2.505618 1.325916
+ 17 C17 16 C16
+ 3 C3 2 C2 2.635624 1.394712
+ 6 C6 5 C5
+ 4 C4 3 C3 2.635976 1.394899
+ 6 C6 1 C1
+ 2 C2 1 C1 2.636470 1.395160
+ 5 C5 4 C4
+ 11 C11 4 C4 2.910482 1.540161
+ 16 C16 1 C1
+ 15 H15 14 H14 3.492312 1.848052
+ 20 H20 19 H19
+ 15 H15 8 H8 3.680484 1.947628
+ 20 H20 10 H10
+ 14 H14 11 C11 4.025751 2.130336
+ 19 H19 16 C16
+ 13 H13 12 C12 4.025784 2.130353
+ 15 H15 11 C11
+ 18 H18 17 C17
+ 20 H20 16 C16
+ 8 H8 4 C4 4.091783 2.165278
+ 10 H10 1 C1
+ 7 H7 3 C3 4.091881 2.165330
+ 9 H9 6 C6
+ 8 H8 2 C2 4.091965 2.165375
+ 10 H10 5 C5
+ 7 H7 1 C1 4.092039 2.165414
+ 9 H9 4 C4
+ 13 H13 4 C4 4.219538 2.232883
+ 18 H18 1 C1
+ 4 C4 2 C2 4.565318 2.415862
+ 5 C5 1 C1
+ 5 C5 3 C3 4.565895 2.416168
+ 6 C6 2 C2
+ 3 C3 1 C1 4.565966 2.416205
+ 6 C6 4 C4
+ 13 H13 9 H9 4.609106 2.439034
+ 18 H18 7 H7
+ 8 H8 7 H7 4.714428 2.494768
+ 10 H10 9 H9
+ 14 H14 13 H13 4.749102 2.513117
+ 19 H19 18 H18
+ 12 C12 4 C4 4.756867 2.517226
+ 17 C17 1 C1
+ 11 C11 3 C3 4.805462 2.542941
+ 16 C16 6 C6
+ 11 C11 5 C5 4.805813 2.543127
+ 16 C16 2 C2
+ 12 C12 8 H8 4.953154 2.621096
+ 17 C17 10 H10
+ 15 H15 3 C3 5.020081 2.656512
+ 20 H20 6 C6
+ 13 H13 5 C5 5.107655 2.702855
+ 18 H18 2 C2
+ 11 C11 8 H8 5.180476 2.741390
+ 16 C16 10 H10
+ 11 C11 9 H9 5.180585 2.741447
+ 16 C16 7 H7
+ 15 H15 4 C4 5.246938 2.776560
+ 20 H20 1 C1
+ 5 C5 2 C2 5.271679 2.789652
+ 4 C4 1 C1 5.272154 2.789904
+ 6 C6 3 C3 5.272307 2.789985
+ 12 C12 3 C3 5.584910 2.955407
+ 17 C17 6 C6
+--
+
+
+++ Rigid rotor info:
+ -----------------
+
+
+ Total mass (a) : 130.07825
+
+ Center of mass
+ X Y Z
+ 0.00000 0.00000 0.00000
+
+ Reference system based on center of mass
+ Coordinates and Masses of Atoms, in au and A
+ X Y Z Mass
+ 0.52663 -2.58294 0.00000 12.00000
+ 2.50017 -0.83476 0.00000 12.00000
+ 1.97353 1.74771 0.00000 12.00000
+ -0.52663 2.58294 0.00000 12.00000
+ -2.50017 0.83476 0.00000 12.00000
+ -1.97353 -1.74771 0.00000 12.00000
+ 4.47101 -1.49360 0.00000 1.00782
+ 3.52899 3.12576 0.00000 1.00782
+ -4.47101 1.49360 0.00000 1.00782
+ -3.52899 -3.12576 0.00000 1.00782
+ -1.10850 5.43466 0.00000 12.00000
+ 0.68692 7.18240 0.00000 12.00000
+ -3.13029 5.90340 0.00000 1.00782
+ 0.27268 9.21607 0.00000 1.00782
+ 2.70871 6.71367 0.00000 1.00782
+ 1.10850 -5.43466 0.00000 12.00000
+ -0.68692 -7.18240 0.00000 12.00000
+ 3.13029 -5.90340 0.00000 1.00782
+ -0.27268 -9.21607 0.00000 1.00782
+ -2.70871 -6.71367 0.00000 1.00782
+
+ The Moment of Inertia Tensor / au
+ X Y Z
+ X 0.4655E+07
+ Y 0.2348E+05 0.7128E+06
+ Z 0.0000E+00 0.0000E+00 0.5368E+07
+
+ The Principal Axes and Moments of Inertia (au)
+ Eigenvalues :0.5368E+07 0.4655E+07 0.7127E+06
+ X' Y' Z'
+ Eigenvectors:
+ X 0.0000E+00 0.1000E+01 -.5957E-02
+ Y 0.0000E+00 0.5957E-02 0.1000E+01
+ Z 0.1000E+01 0.0000E+00 0.0000E+00
+
+ The Rotational Constants
+ (cm-1) (GHz)
+ 0.020 0.613
+ 0.024 0.707
+ 0.154 4.616
+
+
+ *******************************************
+ * *
+ * R I G I D - R O T O R A N A L Y S I S *
+ * *
+ *******************************************
+
+ j(Max): 5
+
+ Rotor Type: Linear Rotor
+ Asymmetry parameter: -0.953
+ Prolate = -1
+ Oblate = 1
+
+
+ Rotational energies / cm-1
+
+ E(J= 0,kappa= 0) = 0.000
+
+ E(J= 1,kappa=-1) = 0.044
+ E(J= 1,kappa= 0) = 0.174
+ E(J= 1,kappa= 1) = 0.178
+
+ E(J= 2,kappa=-2) = 0.132
+ E(J= 2,kappa=-1) = 0.259
+ E(J= 2,kappa= 0) = 0.269
+ E(J= 2,kappa= 1) = 0.660
+ E(J= 2,kappa= 2) = 0.660
+
+ E(J= 3,kappa=-3) = 0.264
+ E(J= 3,kappa=-2) = 0.387
+ E(J= 3,kappa=-1) = 0.405
+ E(J= 3,kappa= 0) = 0.792
+ E(J= 3,kappa= 1) = 0.792
+ E(J= 3,kappa= 2) = 1.452
+ E(J= 3,kappa= 3) = 1.452
+
+ E(J= 4,kappa=-4) = 0.439
+ E(J= 4,kappa=-3) = 0.556
+ E(J= 4,kappa=-2) = 0.588
+ E(J= 4,kappa=-1) = 0.968
+ E(J= 4,kappa= 0) = 0.969
+ E(J= 4,kappa= 1) = 1.628
+ E(J= 4,kappa= 2) = 1.628
+ E(J= 4,kappa= 3) = 2.552
+ E(J= 4,kappa= 4) = 2.552
+
+ E(J= 5,kappa=-5) = 0.658
+ E(J= 5,kappa=-4) = 0.768
+ E(J= 5,kappa=-3) = 0.815
+ E(J= 5,kappa=-2) = 1.188
+ E(J= 5,kappa=-1) = 1.190
+ E(J= 5,kappa= 0) = 1.848
+ E(J= 5,kappa= 1) = 1.848
+ E(J= 5,kappa= 2) = 2.772
+ E(J= 5,kappa= 3) = 2.772
+ E(J= 5,kappa= 4) = 3.959
+ E(J= 5,kappa= 5) = 3.959
+--
+
+
+ Nuclear Potential Energy 450.00613830 au
+
+--- Stop Module: gateway at Sun Mar 22 10:31:12 2015 /rc=0 ---
+*** files: xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+--- Start Module: seward at Sun Mar 22 10:31:12 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SEWARD with 2048 MB of memory
+ at 10:31:12 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ SEWARD will generate:
+ Multipole Moment integrals up to order 2
+ Kinetic Energy integrals
+ Nuclear Attraction integrals (point charge)
+ One-Electron Hamiltonian integrals
+ 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 450.00613830 au
+
+
+ Basis set specifications :
+ Symmetry species a
+ Basis functions 60
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: seward at Sun Mar 22 10:31:14 2015 /rc=0 ---
+*** files: dvb_sp.guessorb.molden dvb_sp.GssOrb xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+*** Making symbolic link for INPORB -> /scratch/2747549.clusman0a.frank.sam.pitt.edu/dvb_sp/dvb_sp.GssOrb
+***
+--- Start Module: scf at Sun Mar 22 10:31:14 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SCF with 2048 MB of memory
+ at 10:31:14 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ ###############################################################################
+ ###############################################################################
+ ### ###
+ ### ###
+ ### Minimized-density-differences option turned off! ###
+ ### ###
+ ### ###
+ ###############################################################################
+ ###############################################################################
+++ Input section:
+ --------------
+
+ Header of the integral files:
+
+ Integrals generated by seward 4.2.0 , Sun Mar 22 10:31:12 2015
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 C1 0.27867948 -1.36683162 0.00000000
+ 2 C2 1.32303041 -0.44173575 0.00000000
+ 3 C3 1.04434506 0.92484978 0.00000000
+ 4 C4 -0.27867948 1.36683162 0.00000000
+ 5 C5 -1.32303041 0.44173575 0.00000000
+ 6 C6 -1.04434506 -0.92484978 0.00000000
+ 7 H7 2.36595443 -0.79037726 0.00000000
+ 8 H8 1.86746094 1.65407997 0.00000000
+ 9 H9 -2.36595443 0.79037726 0.00000000
+ 10 H10 -1.86746094 -1.65407997 0.00000000
+ 11 C11 -0.58659169 2.87589931 0.00000000
+ 12 C12 0.36350188 3.80076420 0.00000000
+ 13 H13 -1.65647768 3.12394312 0.00000000
+ 14 H14 0.14429560 4.87693235 0.00000000
+ 15 H15 1.43338788 3.55272039 0.00000000
+ 16 C16 0.58659169 -2.87589931 0.00000000
+ 17 C17 -0.36350188 -3.80076420 0.00000000
+ 18 H18 1.65647768 -3.12394312 0.00000000
+ 19 H19 -0.14429560 -4.87693235 0.00000000
+ 20 H20 -1.43338788 -3.55272039 0.00000000
+ -----------------------------------------------------
+ Nuclear repulsion energy = 450.00613830
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Occupied orbitals 35
+ Secondary orbitals 25
+ Deleted orbitals 0
+ Total number of orbitals 60
+ Number of basis functions 60
+--
+
+ Molecular charge 0.000
+
+
+ The same grid will be used for all iterations.
+
+++ Optimization specifications:
+ ----------------------------
+
+ SCF Algorithm: Conventional
+ D(i)-D(i-1) density differences are used
+ Number of density matrices in core 9
+ 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 0.15E+00
+ 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
+ B3LYP iterations: Energy and convergence statistics
+
+Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
+ Energy Energy Energy Change Delta Norm in Sec.
+ 1 -382.08525482 -1449.45176795 617.36037483 0.00E+00 0.22E+00* 0.14E+00* 0.11E+02 0.15E+03 NoneDa 7.
+ 2 -382.24998440 -1458.98067075 626.72454805 -0.16E+00* 0.76E-01* 0.43E-01* 0.19E+01 0.12E+01 Damp 4.
+ 3 -382.29240647 -1454.06337390 621.76482914 -0.42E-01* 0.95E-01* 0.43E-01* 0.83E+00 0.53E+00 QNRc2D 4.
+ 4 -382.29996913 -1455.44762685 623.14151943 -0.76E-02* 0.27E-01* 0.84E-02* 0.27E+00 0.19E+00 QNRc2D 8.
+ 5 -382.30023104 -1455.49015094 623.18378160 -0.26E-03* 0.13E-02* 0.32E-02* 0.39E-01 0.30E-01 QNRc2D 8.
+ 6 -382.30023210 -1455.48915659 623.18278619 -0.11E-05* 0.29E-03* 0.14E-03 0.29E-02 0.17E-02 QNRc2D 8.
+ 7 -382.30023221 -1455.48867213 623.18230162 -0.11E-06* 0.10E-03* 0.22E-04 0.17E-02 0.41E-03 QNRc2D 4.
+ 8 -382.30023222 -1455.48903525 623.18266474 -0.87E-08* 0.40E-04* 0.11E-04 0.47E-03 0.32E-03 QNRc2D 4.
+ 9 -382.30023222 -1455.48889499 623.18252447 -0.34E-08* 0.21E-05 0.65E-05 0.20E-03 0.11E-03 QNRc2D 4.
+ 10 -382.30023222 -1455.48889889 623.18252837 0.18E-11 0.10E-05 0.12E-06 0.96E-05 0.52E-05 QNRc2D 4.
+
+ Convergence after 10 Macro Iterations and 3 additional LS Iterations...
+--
+
+ *****************************************************************************************************************************
+ * *
+ * SCF/KS-DFT Program, Final results *
+ * *
+ * *
+ * *
+ * Final Results *
+ * *
+ *****************************************************************************************************************************
+
+:: Total KS-DFT energy -382.3002322191
+ One-electron energy -1455.4888988891
+ Two-electron energy 623.1825283723
+ Nuclear repulsion energy 450.0061382977
+ Kinetic energy (interpolated) 376.0297754660
+ Virial theorem 1.0166754262
+ Total spin, S(S+1) 0.0000000000
+ Total spin, S 0.0000000000
+ Max non-diagonal density matrix element 0.0000000000
+ Max non-diagonal Fock matrix element 0.0000001233
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: RKS-DFT orbitals
+
+ test print out
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -10.0179 -10.0179 -10.0075 -10.0075 -10.0066 -10.0066 -10.0056 -10.0055 -9.9919 -9.9919
+ 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 0.6990 0.6989 -0.0342 0.0346 0.0264 -0.0145 0.0124 -0.0275 -0.0004 -0.0004
+ 2 C1 2s 0.0319 0.0317 0.0034 -0.0033 -0.0078 0.0034 -0.0041 0.0073 -0.0002 -0.0002
+ 3 C1 2px -0.0003 -0.0002 0.0007 -0.0006 -0.0018 0.0046 0.0049 -0.0028 -0.0000 -0.0000
+ 4 C1 2py 0.0014 0.0010 -0.0041 0.0040 -0.0033 0.0022 -0.0005 0.0023 0.0000 0.0000
+ 5 C1 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 6 C2 1s -0.0198 -0.0211 0.0142 -0.0203 0.6673 -0.6573 -0.2115 -0.2403 -0.0002 -0.0006
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+
+ Orbital 51
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+
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+ 5 C1 2pz -0.0000
+ 6 C2 1s -0.0300
+ 7 C2 2s 0.2003
+ 8 C2 2px -0.4336
+ 9 C2 2py -0.2129
+ 10 C2 2pz 0.0000
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+ 12 C3 2s 0.3546
+ 13 C3 2px -0.4142
+ 14 C3 2py -0.0202
+ 15 C3 2pz -0.0000
+ 16 C4 1s 0.0978
+ 17 C4 2s -0.6601
+ 18 C4 2px -0.1334
+ 19 C4 2py 0.5645
+ 20 C4 2pz 0.0000
+ 21 C5 1s -0.0300
+ 22 C5 2s 0.2003
+ 23 C5 2px 0.4336
+ 24 C5 2py 0.2129
+ 25 C5 2pz -0.0000
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+ 27 C6 2s 0.3546
+ 28 C6 2px 0.4142
+ 29 C6 2py 0.0202
+ 30 C6 2pz 0.0000
+ 31 H7 1s 0.1780
+ 32 H8 1s 0.0855
+ 33 H9 1s 0.1780
+ 34 H10 1s 0.0855
+ 35 C11 1s 0.0567
+ 36 C11 2s -0.3736
+ 37 C11 2px 0.1445
+ 38 C11 2py -0.0836
+ 39 C11 2pz 0.0000
+ 40 C12 1s -0.0216
+ 41 C12 2s 0.1395
+ 42 C12 2px -0.2968
+ 43 C12 2py 0.1626
+ 44 C12 2pz 0.0000
+ 45 H13 1s 0.2678
+ 46 H14 1s -0.2473
+ 47 H15 1s 0.1835
+ 48 C16 1s 0.0567
+ 49 C16 2s -0.3736
+ 50 C16 2px -0.1445
+ 51 C16 2py 0.0836
+ 52 C16 2pz 0.0000
+ 53 C17 1s -0.0216
+ 54 C17 2s 0.1395
+ 55 C17 2px 0.2968
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+ 57 C17 2pz -0.0000
+ 58 H18 1s 0.2678
+ 59 H19 1s -0.2473
+ 60 H20 1s 0.1835
+--
+
+
+++ Molecular charges:
+ ------------------
+
+ Mulliken charges per centre and basis function type
+ ---------------------------------------------------
+
+ C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 C11 C12
+ 1s 1.9907 1.9907 1.9907 1.9907 1.9907 1.9907 0.9212 0.9203 0.9212 0.9203 1.9910 1.9910
+ 2s 1.1404 1.1501 1.1486 1.1404 1.1501 1.1486 0.0000 0.0000 0.0000 0.0000 1.1675 1.1716
+ 2px 0.9504 0.9793 0.9704 0.9504 0.9793 0.9704 0.0000 0.0000 0.0000 0.0000 0.9876 0.9929
+ 2pz 0.9929 1.0036 1.0009 0.9929 1.0036 1.0009 0.0000 0.0000 0.0000 0.0000 0.9945 1.0081
+ 2py 0.9298 0.9555 0.9666 0.9298 0.9555 0.9666 0.0000 0.0000 0.0000 0.0000 0.9347 0.9928
+ Total 6.0041 6.0792 6.0772 6.0041 6.0792 6.0772 0.9212 0.9203 0.9212 0.9203 6.0753 6.1564
+
+ N-E -0.0041 -0.0792 -0.0772 -0.0041 -0.0792 -0.0772 0.0788 0.0797 0.0788 0.0797 -0.0753 -0.1564
+
+ H13 H14 H15 C16 C17 H18 H19 H20
+ 1s 0.9212 0.9216 0.9234 1.9910 1.9910 0.9212 0.9216 0.9234
+ 2s 0.0000 0.0000 0.0000 1.1675 1.1716 0.0000 0.0000 0.0000
+ 2px 0.0000 0.0000 0.0000 0.9876 0.9929 0.0000 0.0000 0.0000
+ 2pz 0.0000 0.0000 0.0000 0.9945 1.0081 0.0000 0.0000 0.0000
+ 2py 0.0000 0.0000 0.0000 0.9347 0.9928 0.0000 0.0000 0.0000
+ Total 0.9212 0.9216 0.9234 6.0753 6.1564 0.9212 0.9216 0.9234
+
+ N-E 0.0788 0.0784 0.0766 -0.0753 -0.1564 0.0788 0.0784 0.0766
+
+ Total electronic charge= 70.000000
+
+ 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= 0.0000 Y= -0.0000 Z= -0.0000 Total= 0.0000
+ Quadrupole Moment (Debye*Ang):
+ Origin of the operator (Ang)= 0.0000 0.0000 0.0000
+ XX= -50.1434 XY= 0.1110 XZ= -0.0000 YY= -50.9641
+ YZ= 0.0000 ZZ= -58.5742
+ In traceless form (Debye*Ang)
+ XX= 4.6257 XY= 0.1665 XZ= -0.0000 YY= 3.3947
+ YZ= 0.0000 ZZ= -8.0205
+--
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: scf at Sun Mar 22 10:32:08 2015 /rc=0 ---
+--- Module scf spent 54 seconds
+*** files: dvb_sp.GssOrb dvb_sp.ScfOrb dvb_sp.guessorb.molden dvb_sp.scf.molden xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+Clean Work directory /scratch/2747549.clusman0a.frank.sam.pitt.edu/dvb_sp
+ Timing: Wall=57 User=54.96 System=0.61
+
+ Happy landing!
+
+--- Stop Module: auto at Sun Mar 22 10:32:08 2015 /rc=0 ---
+--- Module auto spent 57 seconds
diff --git a/data/Molcas/basicMolcas8.0/dvb_sp_un.in b/data/Molcas/basicMolcas8.0/dvb_sp_un.in
new file mode 100644
index 0000000..38d676e
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_sp_un.in
@@ -0,0 +1,34 @@
+&gateway
+ coord
+ 20
+
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+ basis = sto-3g
+ group = nosym
+
+&seward
+
+&scf
+ ksdft = b3lyp
+ uhf
+ charge = +1
+ zspin = 1
\ No newline at end of file
diff --git a/data/Molcas/basicMolcas8.0/dvb_sp_un.out b/data/Molcas/basicMolcas8.0/dvb_sp_un.out
new file mode 100644
index 0000000..6ca1ac7
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_sp_un.out
@@ -0,0 +1,1853 @@
+
+
+ MOL
+ MOL
+ MOL CASMO
+ MOLCA SM OL
+ MO LC AS MO
+ MO LC AS MO
+ MO L CAS MO
+ M O LCA S MO
+ MOL CA SMO L
+ MOL CAS M OLCA SM
+ MOLCASM OLCAS MOLCA SMOLCA
+ MOLCASMOL CASMOLCASMOLCAS MOLCASMOL
+ MOLCASMOLC AS MO LCA SMO
+ MOLCASMOLC ASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCA S MOL
+ MOLCASMOLC ASMOLCASMOLCASM O LCA
+ MOLCASMOL CASMOLCASMOLCASMO L CAS MOLC AS MOL
+ MOLCASMOL CASMOLCASMOLCASMOL C ASM OL CA SM O L
+ MOLCASMOL CASMOLCASMOLCASMO LCA S M O L
+ MOLCASMO LCASMOLCASMOLCA SMO L C A SMO
+ MOLCAS MOLCASMOLCASM OLC A SMOL C
+ MOL CASM OLCASMO L C ASM O L CA SM O L
+ MOLCASMOL CASM O LCAS M O LCAS
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASMOLCASMOL
+ MOLCASMOLCASMOLCASMOLCASM
+ MOLCASMOLCASMOLCASM version 8.0
+ MOLCASMOLCA
+ MOL
+
+ Copyright, all rights, reserved:
+ Permission is hereby granted to use
+ but not to reproduce or distribute any part of this
+ program. The use is restricted to research purposes only.
+ Lund University, Sweden, 2014.
+
+ For the author list and the recommended citation,
+ consult http://www.molcas.org/citations.html
+
+
+ -------------------------------------------------------------------
+ |
+ | Project = dvb_sp_un
+ | Submitted from = /scratch/2747562.clusman0a.frank.sam.pitt.edu
+ | Scratch area = /scratch/2747562.clusman0a.frank.sam.pitt.edu/dvb_sp_un
+ | Save outputs to = /home/dlambrecht/erb74/tests/molcas/80/cclib
+ | Molcas = /opt/sam/molcas/8.0
+ |
+ | Scratch area is empty
+ |
+ | MOLCAS_CPUS = 1
+ |MOLCAS_KEEP_WORKDIR = no
+ |
+ -------------------------------------------------------------------
+--- Start Module: auto at Sun Mar 22 11:33:45 2015
+
+++ --------- Input file ---------
+
+ &gateway
+ coord
+ 20
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+ basis
+ sto-3g
+ group
+ nosym
+ &seward
+ &scf
+ ksdft
+ b3lyp
+ uhf
+ charge
+ +1
+ zspin
+ 1
+
+-- ----------------------------------
+
+--- Start Module: gateway at Sun Mar 22 11:33:45 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module GATEWAY with 2048 MB of memory
+ at 11:33:45 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+
+++ 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:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+
+
+ Basis set label:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+
+
+ Basis set label:
+
+ 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 6 2 X
+ p 3 1 X
+
+
+ Basis set label:
+
+ 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 3 1 X
+--
+
+
+++ Molecular structure info:
+ -------------------------
+
+ ************************************************
+ **** Cartesian Coordinates / Bohr, Angstrom ****
+ ************************************************
+
+ Center Label x y z x y z
+ 1 C1 0.526628 -2.582937 0.000000 0.278679 -1.366832 0.000000
+ 2 C2 2.500165 -0.834760 0.000000 1.323030 -0.441736 0.000000
+ 3 C3 1.973526 1.747713 0.000000 1.044345 0.924850 0.000000
+ 4 C4 -0.526628 2.582937 0.000000 -0.278679 1.366832 0.000000
+ 5 C5 -2.500165 0.834760 0.000000 -1.323030 0.441736 0.000000
+ 6 C6 -1.973526 -1.747713 0.000000 -1.044345 -0.924850 0.000000
+ 7 H7 4.471006 -1.493597 0.000000 2.365954 -0.790377 0.000000
+ 8 H8 3.528990 3.125758 0.000000 1.867461 1.654080 0.000000
+ 9 H9 -4.471006 1.493597 0.000000 -2.365954 0.790377 0.000000
+ 10 H10 -3.528990 -3.125758 0.000000 -1.867461 -1.654080 0.000000
+ 11 C11 -1.108498 5.434662 0.000000 -0.586592 2.875899 0.000000
+ 12 C12 0.686919 7.182403 0.000000 0.363502 3.800764 0.000000
+ 13 H13 -3.130289 5.903397 0.000000 -1.656478 3.123943 0.000000
+ 14 H14 0.272679 9.216066 0.000000 0.144296 4.876932 0.000000
+ 15 H15 2.708711 6.713669 0.000000 1.433388 3.552720 0.000000
+ 16 C16 1.108498 -5.434662 0.000000 0.586592 -2.875899 0.000000
+ 17 C17 -0.686919 -7.182403 0.000000 -0.363502 -3.800764 0.000000
+ 18 H18 3.130289 -5.903397 0.000000 1.656478 -3.123943 0.000000
+ 19 H19 -0.272679 -9.216066 0.000000 -0.144296 -4.876932 0.000000
+ 20 H20 -2.708711 -6.713669 0.000000 -1.433388 -3.552720 0.000000
+
+ *************************************************
+ **** InterNuclear Distances / Bohr, Angstrom ****
+ *************************************************
+
+ Atom centers Bohr Angstrom
+ 13 H13 11 C11 2.075416 1.098263
+ 14 H14 12 C12
+ 15 H15 12 C12
+ 18 H18 16 C16
+ 19 H19 17 C17
+ 20 H20 17 C17
+ 7 H7 2 C2 2.078047 1.099655
+ 9 H9 5 C5
+ 8 H8 3 C3 2.078094 1.099680
+ 10 H10 6 C6
+ 12 C12 11 C11 2.505618 1.325916
+ 17 C17 16 C16
+ 3 C3 2 C2 2.635624 1.394712
+ 6 C6 5 C5
+ 4 C4 3 C3 2.635976 1.394899
+ 6 C6 1 C1
+ 2 C2 1 C1 2.636470 1.395160
+ 5 C5 4 C4
+ 11 C11 4 C4 2.910482 1.540161
+ 16 C16 1 C1
+ 15 H15 14 H14 3.492312 1.848052
+ 20 H20 19 H19
+ 15 H15 8 H8 3.680484 1.947628
+ 20 H20 10 H10
+ 14 H14 11 C11 4.025751 2.130336
+ 19 H19 16 C16
+ 13 H13 12 C12 4.025784 2.130353
+ 15 H15 11 C11
+ 18 H18 17 C17
+ 20 H20 16 C16
+ 8 H8 4 C4 4.091783 2.165278
+ 10 H10 1 C1
+ 7 H7 3 C3 4.091881 2.165330
+ 9 H9 6 C6
+ 8 H8 2 C2 4.091965 2.165375
+ 10 H10 5 C5
+ 7 H7 1 C1 4.092039 2.165414
+ 9 H9 4 C4
+ 13 H13 4 C4 4.219538 2.232883
+ 18 H18 1 C1
+ 4 C4 2 C2 4.565318 2.415862
+ 5 C5 1 C1
+ 5 C5 3 C3 4.565895 2.416168
+ 6 C6 2 C2
+ 3 C3 1 C1 4.565966 2.416205
+ 6 C6 4 C4
+ 13 H13 9 H9 4.609106 2.439034
+ 18 H18 7 H7
+ 8 H8 7 H7 4.714428 2.494768
+ 10 H10 9 H9
+ 14 H14 13 H13 4.749102 2.513117
+ 19 H19 18 H18
+ 12 C12 4 C4 4.756867 2.517226
+ 17 C17 1 C1
+ 11 C11 3 C3 4.805462 2.542941
+ 16 C16 6 C6
+ 11 C11 5 C5 4.805813 2.543127
+ 16 C16 2 C2
+ 12 C12 8 H8 4.953154 2.621096
+ 17 C17 10 H10
+ 15 H15 3 C3 5.020081 2.656512
+ 20 H20 6 C6
+ 13 H13 5 C5 5.107655 2.702855
+ 18 H18 2 C2
+ 11 C11 8 H8 5.180476 2.741390
+ 16 C16 10 H10
+ 11 C11 9 H9 5.180585 2.741447
+ 16 C16 7 H7
+ 15 H15 4 C4 5.246938 2.776560
+ 20 H20 1 C1
+ 5 C5 2 C2 5.271679 2.789652
+ 4 C4 1 C1 5.272154 2.789904
+ 6 C6 3 C3 5.272307 2.789985
+ 12 C12 3 C3 5.584910 2.955407
+ 17 C17 6 C6
+--
+
+
+++ Rigid rotor info:
+ -----------------
+
+
+ Total mass (a) : 130.07825
+
+ Center of mass
+ X Y Z
+ 0.00000 0.00000 0.00000
+
+ Reference system based on center of mass
+ Coordinates and Masses of Atoms, in au and A
+ X Y Z Mass
+ 0.52663 -2.58294 0.00000 12.00000
+ 2.50017 -0.83476 0.00000 12.00000
+ 1.97353 1.74771 0.00000 12.00000
+ -0.52663 2.58294 0.00000 12.00000
+ -2.50017 0.83476 0.00000 12.00000
+ -1.97353 -1.74771 0.00000 12.00000
+ 4.47101 -1.49360 0.00000 1.00782
+ 3.52899 3.12576 0.00000 1.00782
+ -4.47101 1.49360 0.00000 1.00782
+ -3.52899 -3.12576 0.00000 1.00782
+ -1.10850 5.43466 0.00000 12.00000
+ 0.68692 7.18240 0.00000 12.00000
+ -3.13029 5.90340 0.00000 1.00782
+ 0.27268 9.21607 0.00000 1.00782
+ 2.70871 6.71367 0.00000 1.00782
+ 1.10850 -5.43466 0.00000 12.00000
+ -0.68692 -7.18240 0.00000 12.00000
+ 3.13029 -5.90340 0.00000 1.00782
+ -0.27268 -9.21607 0.00000 1.00782
+ -2.70871 -6.71367 0.00000 1.00782
+
+ The Moment of Inertia Tensor / au
+ X Y Z
+ X 0.4655E+07
+ Y 0.2348E+05 0.7128E+06
+ Z 0.0000E+00 0.0000E+00 0.5368E+07
+
+ The Principal Axes and Moments of Inertia (au)
+ Eigenvalues :0.5368E+07 0.4655E+07 0.7127E+06
+ X' Y' Z'
+ Eigenvectors:
+ X 0.0000E+00 0.1000E+01 -.5957E-02
+ Y 0.0000E+00 0.5957E-02 0.1000E+01
+ Z 0.1000E+01 0.0000E+00 0.0000E+00
+
+ The Rotational Constants
+ (cm-1) (GHz)
+ 0.020 0.613
+ 0.024 0.707
+ 0.154 4.616
+
+
+ *******************************************
+ * *
+ * R I G I D - R O T O R A N A L Y S I S *
+ * *
+ *******************************************
+
+ j(Max): 5
+
+ Rotor Type: Linear Rotor
+ Asymmetry parameter: -0.953
+ Prolate = -1
+ Oblate = 1
+
+
+ Rotational energies / cm-1
+
+ E(J= 0,kappa= 0) = 0.000
+
+ E(J= 1,kappa=-1) = 0.044
+ E(J= 1,kappa= 0) = 0.174
+ E(J= 1,kappa= 1) = 0.178
+
+ E(J= 2,kappa=-2) = 0.132
+ E(J= 2,kappa=-1) = 0.259
+ E(J= 2,kappa= 0) = 0.269
+ E(J= 2,kappa= 1) = 0.660
+ E(J= 2,kappa= 2) = 0.660
+
+ E(J= 3,kappa=-3) = 0.264
+ E(J= 3,kappa=-2) = 0.387
+ E(J= 3,kappa=-1) = 0.405
+ E(J= 3,kappa= 0) = 0.792
+ E(J= 3,kappa= 1) = 0.792
+ E(J= 3,kappa= 2) = 1.452
+ E(J= 3,kappa= 3) = 1.452
+
+ E(J= 4,kappa=-4) = 0.439
+ E(J= 4,kappa=-3) = 0.556
+ E(J= 4,kappa=-2) = 0.588
+ E(J= 4,kappa=-1) = 0.968
+ E(J= 4,kappa= 0) = 0.969
+ E(J= 4,kappa= 1) = 1.628
+ E(J= 4,kappa= 2) = 1.628
+ E(J= 4,kappa= 3) = 2.552
+ E(J= 4,kappa= 4) = 2.552
+
+ E(J= 5,kappa=-5) = 0.658
+ E(J= 5,kappa=-4) = 0.768
+ E(J= 5,kappa=-3) = 0.815
+ E(J= 5,kappa=-2) = 1.188
+ E(J= 5,kappa=-1) = 1.190
+ E(J= 5,kappa= 0) = 1.848
+ E(J= 5,kappa= 1) = 1.848
+ E(J= 5,kappa= 2) = 2.772
+ E(J= 5,kappa= 3) = 2.772
+ E(J= 5,kappa= 4) = 3.959
+ E(J= 5,kappa= 5) = 3.959
+--
+
+
+ Nuclear Potential Energy 450.00613830 au
+
+--- Stop Module: gateway at Sun Mar 22 11:33:45 2015 /rc=0 ---
+*** files: xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+--- Start Module: seward at Sun Mar 22 11:33:45 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SEWARD with 2048 MB of memory
+ at 11:33:45 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ SEWARD will generate:
+ Multipole Moment integrals up to order 2
+ Kinetic Energy integrals
+ Nuclear Attraction integrals (point charge)
+ One-Electron Hamiltonian integrals
+ 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 450.00613830 au
+
+
+ Basis set specifications :
+ Symmetry species a
+ Basis functions 60
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: seward at Sun Mar 22 11:33:48 2015 /rc=0 ---
+*** files: dvb_sp_un.guessorb.molden dvb_sp_un.GssOrb xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+*** Making symbolic link for INPORB -> /scratch/2747562.clusman0a.frank.sam.pitt.edu/dvb_sp_un/dvb_sp_un.GssOrb
+***
+--- Start Module: scf at Sun Mar 22 11:33:48 2015
+
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+ MOLCAS executing module SCF with 2048 MB of memory
+ at 11:33:48 Sun Mar 22 2015
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+++ Input section:
+ --------------
+
+ Header of the integral files:
+
+ Integrals generated by seward 4.2.0 , Sun Mar 22 11:33:45 2015
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 C1 0.27867948 -1.36683162 0.00000000
+ 2 C2 1.32303041 -0.44173575 0.00000000
+ 3 C3 1.04434506 0.92484978 0.00000000
+ 4 C4 -0.27867948 1.36683162 0.00000000
+ 5 C5 -1.32303041 0.44173575 0.00000000
+ 6 C6 -1.04434506 -0.92484978 0.00000000
+ 7 H7 2.36595443 -0.79037726 0.00000000
+ 8 H8 1.86746094 1.65407997 0.00000000
+ 9 H9 -2.36595443 0.79037726 0.00000000
+ 10 H10 -1.86746094 -1.65407997 0.00000000
+ 11 C11 -0.58659169 2.87589931 0.00000000
+ 12 C12 0.36350188 3.80076420 0.00000000
+ 13 H13 -1.65647768 3.12394312 0.00000000
+ 14 H14 0.14429560 4.87693235 0.00000000
+ 15 H15 1.43338788 3.55272039 0.00000000
+ 16 C16 0.58659169 -2.87589931 0.00000000
+ 17 C17 -0.36350188 -3.80076420 0.00000000
+ 18 H18 1.65647768 -3.12394312 0.00000000
+ 19 H19 -0.14429560 -4.87693235 0.00000000
+ 20 H20 -1.43338788 -3.55272039 0.00000000
+ -----------------------------------------------------
+ Nuclear repulsion energy = 450.00613830
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Start temperature = 0.500
+ End temperature = 0.010
+ Temperature Factor= 0.460
+ Deleted orbitals 0
+ Total number of orbitals 60
+ Number of basis functions 60
+--
+
+ Molecular charge 1.000
+
+
+ The same grid will be used for all iterations.
+
+++ Optimization specifications:
+ ----------------------------
+
+ SCF Algorithm: Conventional USCF
+ D(i)-D(i-1) density differences are used
+ Number of density matrices in core 9
+ 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 0.00E+00
+ Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
+ DIIS extrapolation of the SCF procedure
+ All orbitals punched on: UHFORB
+--
+
+ Input vectors read from INPORB
+ Orbital file label: *Guess orbitals
+
+
+
+++ Convergence information
+ UHF B3LYP iterations: Energy and convergence statistics
+
+Iter Tot. B3LYP One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time
+ Energy Energy Energy Change Delta Norm in Sec.
+ 1 -366.93139712 -1428.92998046 611.99244504 0.00E+00 0.21E-01* 0.15E+00* 0.16E+02 0.15E+03 NoneDa 8.
+ 2 -376.67111772 -1442.95652577 616.27926976 -0.97E+01* 0.10E+00* 0.11E+00* 0.11E+02 0.14E+01 Damp 5.
+ 3 -379.91611275 -1430.47455095 600.55229990 -0.32E+01* 0.29E+00* 0.32E+00* 0.49E+01 0.42E+01 Damp 5.
+ 4 -372.44302790 -1468.11262014 645.66345393 0.75E+01* 0.16E+00* 0.11E+00* 0.64E+01 0.12E+02 Damp 5.
+ 5 -381.22745078 -1447.09878078 615.86519170 -0.88E+01* 0.25E+00* 0.19E+00* 0.30E+01 0.29E+01 Damp 5.
+ 6 -381.60793460 -1436.93209738 605.31802448 -0.38E+00* 0.17E+00* 0.14E+00* 0.30E+01 0.29E+01 Damp 5.
+ 7 -381.88445384 -1443.74994750 611.85935536 -0.28E+00* 0.24E+00* 0.14E+00* 0.19E+01 0.19E+01 Damp 5.
+ 8 -381.86785383 -1438.24783940 606.37384727 0.17E-01* 0.44E-01* 0.69E-01* 0.18E+01 0.19E+01 Damp 5.
+ 9 -382.05503625 -1441.17988433 609.11870978 -0.19E+00* 0.74E-01* 0.19E-01* 0.80E+00 0.24E+00 Damp 5.
+ 10 -382.05874604 -1440.73538895 608.67050461 -0.37E-02* 0.67E-01* 0.17E-01* 0.29E+00 0.19E+00 Damp 5.
+
+ Fermi aufbau procedure completed!
+ nOcc(alpha)= 35
+ nOcc(beta) = 34
+
+ 11 -382.06030016 -1441.36646720 609.30002874 -0.16E-02* 0.37E-01* 0.11E-01* 0.32E+00 0.29E+00 Damp 5.
+ 12 -382.06448629 -1440.83380501 608.76318042 -0.42E-02* 0.31E-01* 0.73E-02* 0.16E+00 0.12E+00 Damp 5.
+ 13 -382.06378379 -1441.18132217 609.11140008 0.70E-03* 0.12E-01* 0.28E-02* 0.16E+00 0.14E+00 Damp 5.
+ 14 -382.06492033 -1441.03351908 608.96246045 -0.11E-02* 0.73E-02* 0.22E-02* 0.51E-01 0.36E-01 Damp 5.
+ 15 -382.06510636 -1440.94044044 608.86919578 -0.19E-03* 0.16E-02* 0.14E-02* 0.30E-01 0.21E-01 c2Diis 5.
+ 16 -382.06513691 -1440.96164303 608.89036783 -0.31E-04* 0.42E-03* 0.33E-03* 0.10E-01 0.49E-02 c2Diis 5.
+ 17 -382.06514029 -1440.95676124 608.88548266 -0.34E-05* 0.49E-03* 0.17E-03* 0.40E-02 0.70E-03 c2Diis 5.
+ 18 -382.06514077 -1440.95930995 608.88803089 -0.48E-06* 0.20E-03* 0.11E-03 0.23E-02 0.12E-02 c2Diis 5.
+ 19 -382.06514099 -1440.95891650 608.88763722 -0.22E-06* 0.21E-03* 0.20E-04 0.19E-02 0.89E-03 c2Diis 5.
+ 20 -382.06514103 -1440.95755111 608.88627179 -0.40E-07* 0.23E-03* 0.21E-04 0.12E-02 0.46E-03 c2Diis 5.
+ 21 -382.06514094 -1440.95751431 608.88623506 0.84E-07* 0.70E-04 0.40E-04 0.17E-02 0.95E-03 c2Diis 5.
+ 22 -382.06514107 -1440.95742165 608.88614228 -0.12E-06* 0.12E-03* 0.23E-04 0.88E-03 0.25E-03 c2Diis 5.
+ 23 -382.06514107 -1440.95773267 608.88645330 -0.32E-08* 0.59E-04 0.19E-04 0.63E-03 0.34E-03 c2Diis 5.
+ 24 -382.06514108 -1440.95819623 608.88691685 -0.11E-07* 0.36E-04 0.54E-05 0.29E-03 0.14E-03 c2Diis 5.
+ 25 -382.06514108 -1440.95779674 608.88651736 -0.22E-08* 0.29E-04 0.21E-05 0.14E-03 0.67E-04 c2Diis 5.
+ 26 -382.06514108 -1440.95775707 608.88647768 -0.54E-09 0.11E-04 0.29E-05 0.10E-03 0.32E-04 c2Diis 5.
+
+ Convergence after 26 Macro Iterations and 0 additional LS Iterations...
+--
+
+ *****************************************************************************************************************************
+ * *
+ * SCF/KS-DFT Program, Final results *
+ * *
+ * *
+ * *
+ * Final Results *
+ * *
+ *****************************************************************************************************************************
+
+:: Total KS-DFT energy -382.0651410847
+ One-electron energy -1440.9577570669
+ Two-electron energy 608.8864776845
+ Nuclear repulsion energy 450.0061382977
+ Kinetic energy (interpolated) 375.0797174828
+ Virial theorem 1.0186238372
+ Total spin, S(S+1) 0.7695898136
+ Total spin, S 0.5097474009
+ Max non-diagonal density matrix element 0.0000110494
+ Max non-diagonal Fock matrix element 0.0000029428
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: UKS-DFT orbitals (alpha)
+
+ test print out
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -10.2540 -10.2540 -10.2220 -10.2220 -10.2199 -10.2198 -10.2192 -10.2192 -10.2143 -10.2143
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 C1 1s -0.7002 0.7003 -0.0087 -0.0069 0.0060 -0.0088 0.0108 0.0114 -0.0005 -0.0005
+ 2 C1 2s -0.0316 0.0314 0.0077 0.0050 -0.0057 0.0070 -0.0047 -0.0050 -0.0001 -0.0001
+ 3 C1 2px 0.0003 -0.0003 -0.0037 -0.0048 -0.0038 0.0026 -0.0007 -0.0007 -0.0000 -0.0000
+ 4 C1 2py -0.0015 0.0012 0.0020 0.0010 -0.0029 0.0034 0.0039 0.0038 -0.0000 -0.0000
+ 5 C1 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000
+ 6 C2 1s 0.0063 -0.0070 -0.1014 0.1164 0.6930 -0.6901 0.0038 0.0297 -0.0006 -0.0018
+ 7 C2 2s 0.0075 -0.0068 -0.0114 0.0117 0.0301 -0.0297 0.0003 0.0012 -0.0000 0.0001
+ 8 C2 2px -0.0036 0.0034 0.0013 -0.0012 -0.0013 0.0009 0.0000 0.0001 -0.0000 -0.0000
+ 9 C2 2py -0.0028 0.0030 -0.0044 0.0043 -0.0002 0.0004 -0.0000 -0.0002 -0.0001 -0.0000
+ 10 C2 2pz 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
+ 11 C3 1s -0.0067 -0.0075 0.6929 -0.6905 0.1024 -0.1170 -0.0014 0.0101 0.0025 -0.0027
+ 12 C3 2s -0.0075 -0.0068 0.0322 -0.0319 -0.0023 0.0012 -0.0002 0.0003 0.0000 -0.0000
+ 13 C3 2px 0.0044 0.0043 -0.0010 0.0007 -0.0009 0.0009 -0.0000 0.0000 0.0000 0.0000
+ 14 C3 2py -0.0012 -0.0014 -0.0016 0.0014 0.0042 -0.0042 -0.0000 0.0003 -0.0002 0.0001
+ 15 C3 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
+ 16 C4 1s 0.7002 0.7003 0.0087 -0.0069 -0.0060 -0.0088 -0.0108 0.0114 0.0005 -0.0005
+ 17 C4 2s 0.0316 0.0314 -0.0077 0.0050 0.0057 0.0070 0.0047 -0.0050 0.0001 -0.0001
+ 18 C4 2px 0.0003 0.0003 -0.0037 0.0048 -0.0038 -0.0026 -0.0007 0.0007 -0.0000 0.0000
+ 19 C4 2py -0.0015 -0.0012 0.0020 -0.0010 -0.0029 -0.0034 0.0039 -0.0038 -0.0000 0.0000
+ 20 C4 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 21 C5 1s -0.0063 -0.0070 0.1014 0.1164 -0.6930 -0.6901 -0.0038 0.0297 0.0006 -0.0018
+ 22 C5 2s -0.0075 -0.0068 0.0114 0.0117 -0.0301 -0.0297 -0.0003 0.0012 0.0000 0.0001
+ 23 C5 2px -0.0036 -0.0034 0.0013 0.0012 -0.0013 -0.0009 0.0000 -0.0001 -0.0000 0.0000
+ 24 C5 2py -0.0028 -0.0030 -0.0044 -0.0043 -0.0002 -0.0004 -0.0000 0.0002 -0.0001 0.0000
+ 25 C5 2pz -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 26 C6 1s 0.0067 -0.0075 -0.6929 -0.6905 -0.1024 -0.1170 0.0014 0.0101 -0.0025 -0.0027
+ 27 C6 2s 0.0075 -0.0068 -0.0322 -0.0319 0.0023 0.0012 0.0002 0.0003 -0.0000 -0.0000
+ 28 C6 2px 0.0044 -0.0043 -0.0010 -0.0007 -0.0009 -0.0009 -0.0000 -0.0000 0.0000 -0.0000
+ 29 C6 2py -0.0012 0.0014 -0.0016 -0.0014 0.0042 0.0042 -0.0000 -0.0003 -0.0002 -0.0001
+ 30 C6 2pz -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
+ 31 H7 1s -0.0002 0.0001 0.0011 -0.0011 -0.0061 0.0062 -0.0001 -0.0003 0.0000 0.0000
+ 32 H8 1s 0.0002 0.0001 -0.0062 0.0063 -0.0007 0.0010 0.0001 -0.0002 0.0001 -0.0001
+ 33 H9 1s 0.0002 0.0001 -0.0011 -0.0011 0.0061 0.0062 0.0001 -0.0003 -0.0000 0.0000
+ 34 H10 1s -0.0002 0.0001 0.0062 0.0063 0.0007 0.0010 -0.0001 -0.0002 -0.0001 -0.0001
+ 35 C11 1s -0.0097 -0.0099 -0.0021 0.0051 0.0037 0.0311 -0.7002 0.6994 0.0208 -0.0208
+ 36 C11 2s -0.0055 -0.0056 0.0002 0.0001 -0.0000 0.0012 -0.0309 0.0308 -0.0067 0.0067
+ 37 C11 2px -0.0008 -0.0009 0.0000 -0.0001 -0.0000 0.0001 -0.0013 0.0013 -0.0033 0.0033
+ 38 C11 2py 0.0038 0.0039 -0.0001 -0.0000 0.0000 0.0000 -0.0013 0.0013 -0.0032 0.0032
+ 39 C11 2pz -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 40 C12 1s -0.0001 -0.0001 -0.0024 0.0022 0.0001 0.0014 0.0199 -0.0201 0.7003 -0.7001
+ 41 C12 2s 0.0003 0.0003 -0.0002 0.0002 0.0000 -0.0002 0.0085 -0.0085 0.0310 -0.0310
+ 42 C12 2px 0.0001 0.0001 -0.0001 0.0001 -0.0000 0.0002 -0.0034 0.0034 -0.0011 0.0011
+ 43 C12 2py -0.0002 -0.0002 0.0001 -0.0001 -0.0000 0.0000 -0.0033 0.0033 -0.0011 0.0011
+ 44 C12 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 45 H13 1s 0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0063 -0.0063 -0.0000 0.0000
+ 46 H14 1s -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0003 -0.0063 0.0063
+ 47 H15 1s -0.0001 -0.0001 0.0003 -0.0003 0.0000 -0.0000 -0.0003 0.0003 -0.0063 0.0063
+ 48 C16 1s 0.0097 -0.0099 0.0021 0.0051 -0.0037 0.0311 0.7001 0.6995 -0.0208 -0.0208
+ 49 C16 2s 0.0055 -0.0056 -0.0002 0.0001 0.0000 0.0012 0.0309 0.0308 0.0067 0.0067
+ 50 C16 2px -0.0008 0.0009 0.0000 0.0001 -0.0000 -0.0001 -0.0013 -0.0013 -0.0033 -0.0033
+ 51 C16 2py 0.0038 -0.0039 -0.0001 0.0000 0.0000 -0.0000 -0.0013 -0.0013 -0.0032 -0.0032
+ 52 C16 2pz -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
+ 53 C17 1s 0.0001 -0.0001 0.0024 0.0022 -0.0001 0.0014 -0.0199 -0.0201 -0.7001 -0.7003
+ 54 C17 2s -0.0003 0.0003 0.0002 0.0002 -0.0000 -0.0002 -0.0085 -0.0085 -0.0310 -0.0310
+ 55 C17 2px 0.0001 -0.0001 -0.0001 -0.0001 -0.0000 -0.0002 -0.0034 -0.0034 -0.0011 -0.0011
+ 56 C17 2py -0.0002 0.0002 0.0001 0.0001 -0.0000 -0.0000 -0.0033 -0.0033 -0.0011 -0.0011
+ 57 C17 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
+ 58 H18 1s -0.0002 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0063 -0.0063 0.0000 0.0000
+ 59 H19 1s 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 0.0063 0.0063
+ 60 H20 1s 0.0001 -0.0001 -0.0003 -0.0003 -0.0000 -0.0000 0.0003 0.0003 0.0063 0.0063
+
+ Orbital 11 12 13 14 15 16 17 18 19 20
+ Energy -1.0326 -0.9653 -0.9258 -0.9065 -0.8817 -0.7852 -0.7637 -0.7225 -0.7071 -0.6566
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 C1 1s 0.1125 0.1122 -0.0052 0.0231 0.0961 -0.0636 -0.0679 -0.0061 0.0447 0.0345
+ 2 C1 2s -0.2863 -0.2995 0.0176 -0.0635 -0.2663 0.1910 0.2052 0.0134 -0.1320 -0.1167
+ 3 C1 2px 0.0137 0.0087 0.0057 -0.1404 0.0332 0.1781 -0.1742 -0.0607 -0.0029 -0.0661
+ 4 C1 2py -0.0564 0.0176 -0.0955 -0.0365 -0.0707 -0.0455 -0.0913 0.1423 -0.1643 0.1174
+ 5 C1 2pz 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 6 C2 1s 0.0966 0.0387 0.0409 0.1373 0.0320 -0.0266 0.1102 -0.0453 -0.0183 0.0166
+ 7 C2 2s -0.2380 -0.0996 -0.1053 -0.3671 -0.0865 0.0771 -0.3225 0.1383 0.0644 -0.0631
+ 8 C2 2px 0.0665 0.0337 0.0217 0.0215 0.0401 -0.0230 -0.0619 -0.0137 0.1891 -0.1257
+ 9 C2 2py -0.0112 0.0666 -0.0302 -0.0459 0.0906 -0.1833 -0.0100 0.0093 0.0823 0.1494
+ 10 C2 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 11 C3 1s 0.0984 -0.0536 0.0323 0.1158 -0.0772 0.0982 -0.0359 0.0244 -0.0519 -0.0179
+ 12 C3 2s -0.2431 0.1384 -0.0833 -0.3108 0.2097 -0.2824 0.1057 -0.0745 0.1688 0.0485
+ 13 C3 2px 0.0576 -0.0577 0.0043 -0.0276 -0.0641 -0.0445 -0.1192 0.0391 0.1979 -0.0780
+ 14 C3 2py 0.0341 0.0476 0.0489 0.0711 0.0348 -0.0082 0.1793 -0.0758 0.0414 -0.1470
+ 15 C3 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 16 C4 1s 0.1125 -0.1122 -0.0052 -0.0231 -0.0961 -0.0636 -0.0679 0.0061 0.0447 0.0345
+ 17 C4 2s -0.2863 0.2995 0.0176 0.0635 0.2663 0.1910 0.2052 -0.0134 -0.1320 -0.1167
+ 18 C4 2px -0.0137 0.0087 -0.0057 -0.1404 0.0332 -0.1781 0.1742 -0.0607 0.0029 0.0661
+ 19 C4 2py 0.0564 0.0176 0.0955 -0.0365 -0.0707 0.0455 0.0913 0.1423 0.1643 -0.1174
+ 20 C4 2pz 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
+ 21 C5 1s 0.0966 -0.0387 0.0409 -0.1373 -0.0320 -0.0266 0.1102 0.0453 -0.0183 0.0166
+ 22 C5 2s -0.2380 0.0996 -0.1053 0.3671 0.0865 0.0771 -0.3225 -0.1383 0.0644 -0.0631
+ 23 C5 2px -0.0665 0.0337 -0.0217 0.0215 0.0401 0.0230 0.0619 -0.0137 -0.1891 0.1257
+ 24 C5 2py 0.0112 0.0666 0.0302 -0.0459 0.0906 0.1833 0.0100 0.0093 -0.0823 -0.1494
+ 25 C5 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
+ 26 C6 1s 0.0984 0.0536 0.0323 -0.1158 0.0772 0.0982 -0.0359 -0.0244 -0.0519 -0.0179
+ 27 C6 2s -0.2431 -0.1384 -0.0833 0.3108 -0.2097 -0.2824 0.1057 0.0745 0.1688 0.0485
+ 28 C6 2px -0.0576 -0.0577 -0.0043 -0.0276 -0.0641 0.0445 0.1192 0.0391 -0.1979 0.0780
+ 29 C6 2py -0.0341 0.0476 -0.0489 0.0711 0.0348 0.0082 -0.1793 -0.0758 -0.0414 0.1470
+ 30 C6 2pz 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
+ 31 H7 1s -0.0358 -0.0216 -0.0173 -0.0854 -0.0198 0.0421 -0.1341 0.0354 0.1063 -0.1178
+ 32 H8 1s -0.0380 0.0328 -0.0070 -0.0754 0.0456 -0.1166 0.0470 -0.0489 0.1509 -0.0906
+ 33 H9 1s -0.0358 0.0216 -0.0173 0.0854 0.0198 0.0421 -0.1341 -0.0354 0.1063 -0.1178
+ 34 H10 1s -0.0380 -0.0328 -0.0070 0.0754 -0.0456 -0.1166 0.0470 0.0489 0.1509 -0.0906
+ 35 C11 1s 0.0403 -0.1047 -0.1209 -0.0002 0.0673 -0.0487 -0.0139 -0.1011 -0.0600 -0.0527
+ 36 C11 2s -0.1022 0.2697 0.3150 0.0023 -0.1765 0.1487 0.0449 0.3140 0.1860 0.1668
+ 37 C11 2px -0.0154 0.0468 0.0660 -0.0227 -0.0529 -0.0822 0.0150 -0.1184 -0.0663 -0.0998
+ 38 C11 2py 0.0251 -0.0080 0.0581 -0.0213 -0.1155 -0.1016 -0.1056 -0.0518 -0.0292 0.1767
+ 39 C11 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
+ 40 C12 1s 0.0207 -0.0780 -0.1226 0.0157 0.1126 0.0637 0.0577 0.0849 0.0590 0.0231
+ 41 C12 2s -0.0524 0.2027 0.3255 -0.0417 -0.3070 -0.1865 -0.1738 -0.2675 -0.1885 -0.0858
+ 42 C12 2px 0.0112 -0.0399 -0.0588 -0.0005 0.0478 -0.0354 0.0086 -0.1308 -0.0711 -0.2234
+ 43 C12 2py 0.0187 -0.0540 -0.0652 0.0082 0.0344 -0.0173 -0.0486 -0.0810 -0.0770 -0.0018
+ 44 C12 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 45 H13 1s -0.0170 0.0514 0.0646 0.0080 -0.0398 0.0736 -0.0079 0.1617 0.1015 0.1424
+ 46 H14 1s -0.0069 0.0335 0.0626 -0.0080 -0.0709 -0.0606 -0.0747 -0.1149 -0.0948 -0.0073
+ 47 H15 1s -0.0105 0.0417 0.0682 -0.0143 -0.0661 -0.0793 -0.0406 -0.1542 -0.0840 -0.1750
+ 48 C16 1s 0.0403 0.1047 -0.1209 0.0002 -0.0673 -0.0487 -0.0139 0.1011 -0.0600 -0.0527
+ 49 C16 2s -0.1022 -0.2697 0.3150 -0.0023 0.1765 0.1487 0.0449 -0.3140 0.1860 0.1668
+ 50 C16 2px 0.0154 0.0468 -0.0660 -0.0227 -0.0529 0.0822 -0.0150 -0.1184 0.0663 0.0998
+ 51 C16 2py -0.0251 -0.0080 -0.0581 -0.0213 -0.1155 0.1016 0.1056 -0.0518 0.0292 -0.1767
+ 52 C16 2pz 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 53 C17 1s 0.0207 0.0780 -0.1226 -0.0157 -0.1126 0.0637 0.0577 -0.0849 0.0590 0.0231
+ 54 C17 2s -0.0524 -0.2027 0.3255 0.0417 0.3070 -0.1865 -0.1738 0.2675 -0.1885 -0.0858
+ 55 C17 2px -0.0112 -0.0399 0.0588 -0.0005 0.0478 0.0354 -0.0086 -0.1308 0.0711 0.2234
+ 56 C17 2py -0.0187 -0.0540 0.0652 0.0082 0.0344 0.0173 0.0486 -0.0810 0.0770 0.0018
+ 57 C17 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 58 H18 1s -0.0170 -0.0514 0.0646 -0.0080 0.0398 0.0736 -0.0079 -0.1617 0.1015 0.1424
+ 59 H19 1s -0.0069 -0.0335 0.0626 0.0080 0.0709 -0.0606 -0.0747 0.1149 -0.0948 -0.0073
+ 60 H20 1s -0.0105 -0.0417 0.0682 0.0143 0.0661 -0.0793 -0.0406 0.1542 -0.0840 -0.1750
+
+ Orbital 21 22 23 24 25 26 27 28 29 30
+ Energy -0.6371 -0.6033 -0.6000 -0.5897 -0.5731 -0.5585 -0.5422 -0.5396 -0.4982 -0.4971
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+ 41 C12 2s 0.1937 0.0179 0.2835 0.2974 -0.4383 -0.5102 -0.2291 0.4197 0.7647 -0.4757
+ 42 C12 2px -0.1094 -0.2904 0.1205 0.3373 -0.1833 -0.1033 0.0263 0.0395 0.1100 -0.1634
+ 43 C12 2py 0.1197 0.1646 -0.0313 -0.2404 -0.0807 -0.1750 -0.3660 -0.0266 0.0292 -0.3568
+ 44 C12 2pz -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 45 H13 1s -0.0564 -0.2033 0.3677 0.4483 0.2208 0.4310 0.4894 0.3502 0.2630 0.0567
+ 46 H14 1s -0.3228 -0.2985 -0.1244 0.1604 0.2647 0.4054 0.4705 -0.1883 -0.3747 0.5011
+ 47 H15 1s 0.1280 0.3444 -0.2165 -0.5230 0.3341 0.2714 -0.0457 -0.2677 -0.5304 0.3394
+ 48 C16 1s 0.0678 -0.0506 -0.0914 0.0456 -0.0310 0.0553 -0.0664 0.0851 -0.0680 0.0236
+ 49 C16 2s -0.3793 0.2854 0.5303 -0.2761 0.1942 -0.3432 0.4247 -0.5186 0.4207 -0.1724
+ 50 C16 2px 0.1945 -0.2470 0.0991 -0.2286 0.1812 -0.2830 0.2719 -0.1017 0.0111 -0.0379
+ 51 C16 2py -0.4201 0.4191 0.2069 0.1543 0.1144 -0.1689 -0.0048 -0.0300 -0.1564 -0.0955
+ 52 C16 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
+ 53 C17 1s -0.0342 0.0039 0.0487 -0.0494 -0.0687 0.0794 -0.0352 -0.0681 0.1196 0.0734
+ 54 C17 2s 0.1937 -0.0179 -0.2835 0.2974 0.4383 -0.5102 0.2291 0.4197 -0.7647 -0.4757
+ 55 C17 2px 0.1094 -0.2904 0.1205 -0.3373 -0.1833 0.1033 0.0263 -0.0395 0.1100 0.1634
+ 56 C17 2py -0.1197 0.1646 -0.0313 0.2404 -0.0807 0.1750 -0.3660 0.0266 0.0292 0.3568
+ 57 C17 2pz 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 58 H18 1s -0.0564 0.2033 -0.3677 0.4483 -0.2208 0.4310 -0.4894 0.3502 -0.2630 0.0567
+ 59 H19 1s -0.3228 0.2985 0.1244 0.1604 -0.2647 0.4054 -0.4705 -0.1883 0.3747 0.5011
+ 60 H20 1s 0.1280 -0.3444 0.2165 -0.5230 -0.3341 0.2714 0.0457 -0.2677 0.5304 0.3394
+
+ Orbital 51
+ Energy 0.3273
+ Occ. No. 0.0000
+
+ 1 C1 1s 0.0788
+ 2 C1 2s -0.5463
+ 3 C1 2px 0.1172
+ 4 C1 2py -0.5883
+ 5 C1 2pz -0.0000
+ 6 C2 1s -0.0238
+ 7 C2 2s 0.1627
+ 8 C2 2px -0.4599
+ 9 C2 2py -0.1494
+ 10 C2 2pz 0.0000
+ 11 C3 1s -0.0337
+ 12 C3 2s 0.2261
+ 13 C3 2px -0.4190
+ 14 C3 2py -0.0509
+ 15 C3 2pz -0.0000
+ 16 C4 1s 0.0788
+ 17 C4 2s -0.5463
+ 18 C4 2px -0.1172
+ 19 C4 2py 0.5883
+ 20 C4 2pz 0.0000
+ 21 C5 1s -0.0238
+ 22 C5 2s 0.1627
+ 23 C5 2px 0.4599
+ 24 C5 2py 0.1494
+ 25 C5 2pz -0.0000
+ 26 C6 1s -0.0337
+ 27 C6 2s 0.2261
+ 28 C6 2px 0.4190
+ 29 C6 2py 0.0509
+ 30 C6 2pz 0.0000
+ 31 H7 1s 0.2387
+ 32 H8 1s 0.1791
+ 33 H9 1s 0.2387
+ 34 H10 1s 0.1791
+ 35 C11 1s 0.0705
+ 36 C11 2s -0.4559
+ 37 C11 2px 0.1188
+ 38 C11 2py -0.0508
+ 39 C11 2pz -0.0000
+ 40 C12 1s -0.0371
+ 41 C12 2s 0.2403
+ 42 C12 2px -0.2560
+ 43 C12 2py 0.1465
+ 44 C12 2pz 0.0000
+ 45 H13 1s 0.2948
+ 46 H14 1s -0.2874
+ 47 H15 1s 0.0955
+ 48 C16 1s 0.0705
+ 49 C16 2s -0.4559
+ 50 C16 2px -0.1188
+ 51 C16 2py 0.0508
+ 52 C16 2pz 0.0000
+ 53 C17 1s -0.0371
+ 54 C17 2s 0.2403
+ 55 C17 2px 0.2560
+ 56 C17 2py -0.1465
+ 57 C17 2pz -0.0000
+ 58 H18 1s 0.2948
+ 59 H19 1s -0.2874
+ 60 H20 1s 0.0955
+--
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: UKS-DFT orbitals (beta)
+
+ test print out
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -10.2511 -10.2510 -10.2216 -10.2215 -10.2197 -10.2197 -10.2197 -10.2196 -10.2104 -10.2104
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 C1 1s 0.7003 -0.7003 0.0096 -0.0072 0.0049 -0.0076 0.0124 -0.0137 0.0003 -0.0002
+ 2 C1 2s 0.0313 -0.0310 -0.0077 0.0048 -0.0049 0.0019 -0.0053 0.0084 0.0002 -0.0002
+ 3 C1 2px -0.0003 0.0003 0.0036 -0.0049 -0.0038 -0.0003 -0.0011 0.0025 0.0000 -0.0000
+ 4 C1 2py 0.0015 -0.0012 -0.0021 0.0009 -0.0033 -0.0048 0.0036 0.0017 -0.0000 0.0000
+ 5 C1 2pz -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 6 C2 1s -0.0070 0.0076 0.1175 0.1353 0.6845 0.2389 0.0904 -0.6444 0.0010 -0.0003
+ 7 C2 2s -0.0074 0.0068 0.0121 0.0125 0.0296 0.0103 0.0040 -0.0275 -0.0001 -0.0000
+ 8 C2 2px 0.0035 -0.0034 -0.0013 -0.0012 -0.0012 -0.0005 -0.0001 0.0008 0.0000 -0.0000
+ 9 C2 2py 0.0027 -0.0030 0.0044 0.0043 -0.0003 -0.0000 -0.0001 0.0006 0.0000 -0.0001
+ 10 C2 2pz -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 11 C3 1s 0.0074 0.0081 -0.6903 -0.6870 0.1178 0.0402 0.0127 -0.1303 0.0017 0.0016
+ 12 C3 2s 0.0075 0.0068 -0.0321 -0.0319 -0.0015 -0.0005 -0.0005 0.0002 -0.0000 0.0000
+ 13 C3 2px -0.0043 -0.0043 0.0010 0.0007 -0.0009 -0.0004 -0.0001 0.0009 -0.0000 0.0000
+ 14 C3 2py 0.0011 0.0014 0.0017 0.0015 0.0042 0.0014 0.0005 -0.0039 -0.0001 -0.0002
+ 15 C3 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000
+ 16 C4 1s -0.7003 -0.7003 -0.0096 -0.0072 -0.0049 -0.0076 -0.0124 -0.0137 0.0003 0.0002
+ 17 C4 2s -0.0313 -0.0310 0.0077 0.0048 0.0049 0.0019 0.0053 0.0084 0.0002 0.0002
+ 18 C4 2px -0.0003 -0.0003 0.0036 0.0049 -0.0038 0.0003 -0.0011 -0.0025 -0.0000 -0.0000
+ 19 C4 2py 0.0015 0.0012 -0.0021 -0.0009 -0.0033 0.0048 0.0036 -0.0017 0.0000 0.0000
+ 20 C4 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
+ 21 C5 1s 0.0070 0.0076 -0.1175 0.1353 -0.6845 0.2389 -0.0904 -0.6444 0.0010 0.0003
+ 22 C5 2s 0.0074 0.0068 -0.0121 0.0125 -0.0296 0.0103 -0.0040 -0.0275 -0.0001 0.0000
+ 23 C5 2px 0.0035 0.0034 -0.0013 0.0012 -0.0012 0.0005 -0.0001 -0.0008 -0.0000 -0.0000
+ 24 C5 2py 0.0027 0.0030 0.0044 -0.0043 -0.0003 0.0000 -0.0001 -0.0006 -0.0000 -0.0001
+ 25 C5 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
+ 26 C6 1s -0.0074 0.0081 0.6903 -0.6870 -0.1178 0.0402 -0.0127 -0.1303 0.0017 -0.0016
+ 27 C6 2s -0.0075 0.0068 0.0321 -0.0319 0.0015 -0.0005 0.0005 0.0002 -0.0000 -0.0000
+ 28 C6 2px -0.0043 0.0043 0.0010 -0.0007 -0.0009 0.0004 -0.0001 -0.0009 0.0000 0.0000
+ 29 C6 2py 0.0011 -0.0014 0.0017 -0.0015 0.0042 -0.0014 0.0005 0.0039 0.0001 -0.0002
+ 30 C6 2pz 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 31 H7 1s 0.0002 -0.0001 -0.0012 -0.0013 -0.0060 -0.0021 -0.0008 0.0058 -0.0000 0.0000
+ 32 H8 1s -0.0002 -0.0001 0.0062 0.0062 -0.0009 -0.0002 0.0000 0.0012 0.0002 0.0002
+ 33 H9 1s -0.0002 -0.0001 0.0012 -0.0013 0.0060 -0.0021 0.0008 0.0058 -0.0000 -0.0000
+ 34 H10 1s 0.0002 -0.0001 -0.0062 0.0062 0.0009 -0.0002 -0.0000 0.0012 0.0002 -0.0002
+ 35 C11 1s 0.0105 0.0107 0.0030 0.0076 0.0913 -0.6572 -0.6944 -0.2420 0.0114 0.0114
+ 36 C11 2s 0.0055 0.0056 -0.0001 0.0002 0.0038 -0.0289 -0.0306 -0.0108 -0.0070 -0.0070
+ 37 C11 2px 0.0008 0.0009 -0.0000 -0.0001 0.0001 -0.0012 -0.0013 -0.0004 -0.0033 -0.0033
+ 38 C11 2py -0.0038 -0.0038 0.0001 -0.0000 0.0002 -0.0012 -0.0012 -0.0005 -0.0032 -0.0032
+ 39 C11 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
+ 40 C12 1s 0.0000 0.0000 0.0016 0.0014 -0.0013 0.0095 0.0105 0.0049 0.7006 0.7004
+ 41 C12 2s -0.0003 -0.0003 0.0001 0.0001 -0.0010 0.0075 0.0080 0.0029 0.0307 0.0307
+ 42 C12 2px -0.0000 -0.0000 0.0001 0.0001 0.0004 -0.0032 -0.0033 -0.0012 -0.0011 -0.0011
+ 43 C12 2py 0.0002 0.0002 -0.0001 -0.0001 0.0004 -0.0030 -0.0033 -0.0012 -0.0011 -0.0011
+ 44 C12 2pz -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
+ 45 H13 1s -0.0002 -0.0002 0.0000 -0.0000 -0.0008 0.0059 0.0062 0.0022 0.0000 0.0000
+ 46 H14 1s 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0001 -0.0062 -0.0062
+ 47 H15 1s 0.0001 0.0001 -0.0003 -0.0003 0.0000 -0.0002 -0.0002 -0.0001 -0.0063 -0.0063
+ 48 C16 1s -0.0105 0.0107 -0.0030 0.0076 -0.0913 -0.6572 0.6944 -0.2420 0.0114 -0.0114
+ 49 C16 2s -0.0055 0.0056 0.0001 0.0002 -0.0038 -0.0289 0.0306 -0.0108 -0.0070 0.0070
+ 50 C16 2px 0.0008 -0.0009 -0.0000 0.0001 0.0001 0.0012 -0.0013 0.0004 0.0033 -0.0033
+ 51 C16 2py -0.0038 0.0038 0.0001 0.0000 0.0002 0.0012 -0.0012 0.0005 0.0032 -0.0032
+ 52 C16 2pz 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 53 C17 1s -0.0000 0.0000 -0.0016 0.0014 0.0013 0.0095 -0.0105 0.0049 0.7004 -0.7006
+ 54 C17 2s 0.0003 -0.0003 -0.0001 0.0001 0.0010 0.0075 -0.0080 0.0029 0.0307 -0.0307
+ 55 C17 2px -0.0000 0.0000 0.0001 -0.0001 0.0004 0.0032 -0.0033 0.0012 0.0011 -0.0011
+ 56 C17 2py 0.0002 -0.0002 -0.0001 0.0001 0.0004 0.0030 -0.0033 0.0012 0.0011 -0.0011
+ 57 C17 2pz -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000
+ 58 H18 1s 0.0002 -0.0002 -0.0000 -0.0000 0.0008 0.0059 -0.0062 0.0022 0.0000 -0.0000
+ 59 H19 1s -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0001 -0.0062 0.0062
+ 60 H20 1s -0.0001 0.0001 0.0003 -0.0003 -0.0000 -0.0002 0.0002 -0.0001 -0.0063 0.0063
+
+ Orbital 11 12 13 14 15 16 17 18 19 20
+ Energy -1.0262 -0.9573 -0.9177 -0.9046 -0.8699 -0.7810 -0.7589 -0.7189 -0.7040 -0.6544
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 C1 1s 0.1099 -0.1103 0.0083 0.0187 -0.0962 0.0589 0.0723 -0.0057 -0.0430 -0.0357
+ 2 C1 2s -0.2758 0.2911 -0.0264 -0.0507 0.2636 -0.1744 -0.2158 0.0119 0.1247 0.1188
+ 3 C1 2px 0.0134 -0.0080 -0.0064 -0.1389 -0.0270 -0.1857 0.1606 -0.0623 0.0037 0.0656
+ 4 C1 2py -0.0558 -0.0212 0.0993 -0.0331 0.0742 0.0358 0.0873 0.1372 0.1654 -0.1122
+ 5 C1 2pz 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 6 C2 1s 0.0981 -0.0384 -0.0418 0.1362 -0.0393 0.0349 -0.1066 -0.0454 0.0162 -0.0169
+ 7 C2 2s -0.2437 0.0998 0.1082 -0.3648 0.1076 -0.1012 0.3125 0.1391 -0.0577 0.0640
+ 8 C2 2px 0.0670 -0.0331 -0.0214 0.0192 -0.0414 0.0210 0.0699 -0.0121 -0.1923 0.1222
+ 9 C2 2py -0.0134 -0.0674 0.0338 -0.0511 -0.0920 0.1824 0.0223 0.0121 -0.0792 -0.1539
+ 10 C2 2pz 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 11 C3 1s 0.0994 0.0534 -0.0330 0.1186 0.0736 -0.0986 0.0309 0.0243 0.0512 0.0193
+ 12 C3 2s -0.2469 -0.1391 0.0851 -0.3177 -0.2016 0.2834 -0.0914 -0.0742 -0.1661 -0.0530
+ 13 C3 2px 0.0569 0.0572 -0.0025 -0.0262 0.0660 0.0402 0.1260 0.0385 -0.1992 0.0721
+ 14 C3 2py 0.0364 -0.0482 -0.0524 0.0713 -0.0396 0.0214 -0.1769 -0.0797 -0.0477 0.1470
+ 15 C3 2pz 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
+ 16 C4 1s 0.1099 0.1103 0.0083 -0.0187 0.0962 0.0589 0.0723 0.0057 -0.0430 -0.0357
+ 17 C4 2s -0.2758 -0.2911 -0.0264 0.0507 -0.2636 -0.1744 -0.2158 -0.0119 0.1247 0.1188
+ 18 C4 2px -0.0134 -0.0080 0.0064 -0.1389 -0.0270 0.1857 -0.1606 -0.0623 -0.0037 -0.0656
+ 19 C4 2py 0.0558 -0.0212 -0.0993 -0.0331 0.0742 -0.0358 -0.0873 0.1372 -0.1654 0.1122
+ 20 C4 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 21 C5 1s 0.0981 0.0384 -0.0418 -0.1362 0.0393 0.0349 -0.1066 0.0454 0.0162 -0.0169
+ 22 C5 2s -0.2437 -0.0998 0.1082 0.3648 -0.1076 -0.1012 0.3125 -0.1391 -0.0577 0.0640
+ 23 C5 2px -0.0670 -0.0331 0.0214 0.0192 -0.0414 -0.0210 -0.0699 -0.0121 0.1923 -0.1222
+ 24 C5 2py 0.0134 -0.0674 -0.0338 -0.0511 -0.0920 -0.1824 -0.0223 0.0121 0.0792 0.1539
+ 25 C5 2pz 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 26 C6 1s 0.0994 -0.0534 -0.0330 -0.1186 -0.0736 -0.0986 0.0309 -0.0243 0.0512 0.0193
+ 27 C6 2s -0.2469 0.1391 0.0851 0.3177 0.2016 0.2834 -0.0914 0.0742 -0.1661 -0.0530
+ 28 C6 2px -0.0569 0.0572 0.0025 -0.0262 0.0660 -0.0402 -0.1260 0.0385 0.1992 -0.0721
+ 29 C6 2py -0.0364 -0.0482 0.0524 0.0713 -0.0396 -0.0214 0.1769 -0.0797 0.0477 -0.1470
+ 30 C6 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 31 H7 1s -0.0371 0.0222 0.0179 -0.0855 0.0258 -0.0514 0.1340 0.0362 -0.1067 0.1178
+ 32 H8 1s -0.0393 -0.0339 0.0073 -0.0776 -0.0450 0.1213 -0.0392 -0.0517 -0.1543 0.0871
+ 33 H9 1s -0.0371 -0.0222 0.0179 0.0855 -0.0258 -0.0514 0.1340 -0.0362 -0.1067 0.1178
+ 34 H10 1s -0.0393 0.0339 0.0073 0.0776 0.0450 0.1213 -0.0392 0.0517 -0.1543 0.0871
+ 35 C11 1s 0.0406 0.1076 0.1246 -0.0029 -0.0692 0.0447 0.0134 -0.0976 0.0569 0.0531
+ 36 C11 2s -0.1046 -0.2816 -0.3294 0.0093 0.1840 -0.1377 -0.0445 0.3045 -0.1768 -0.1684
+ 37 C11 2px -0.0152 -0.0465 -0.0645 -0.0207 0.0531 0.0868 -0.0095 -0.1254 0.0685 0.1060
+ 38 C11 2py 0.0260 0.0104 -0.0538 -0.0169 0.1187 0.0993 0.1161 -0.0567 0.0366 -0.1761
+ 39 C11 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 40 C12 1s 0.0198 0.0755 0.1171 0.0108 -0.1098 -0.0623 -0.0624 0.0867 -0.0606 -0.0242
+ 41 C12 2s -0.0490 -0.1923 -0.3043 -0.0278 0.2941 0.1786 0.1839 -0.2676 0.1894 0.0874
+ 42 C12 2px 0.0110 0.0402 0.0592 -0.0023 -0.0488 0.0334 -0.0090 -0.1258 0.0645 0.2183
+ 43 C12 2py 0.0185 0.0546 0.0660 0.0067 -0.0348 0.0119 0.0470 -0.0748 0.0735 0.0007
+ 44 C12 2pz 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
+ 45 H13 1s -0.0175 -0.0542 -0.0687 0.0095 0.0426 -0.0727 0.0070 0.1618 -0.0987 -0.1473
+ 46 H14 1s -0.0069 -0.0339 -0.0624 -0.0054 0.0734 0.0598 0.0818 -0.1188 0.0989 0.0089
+ 47 H15 1s -0.0107 -0.0425 -0.0681 -0.0118 0.0679 0.0812 0.0478 -0.1602 0.0856 0.1781
+ 48 C16 1s 0.0406 -0.1076 0.1246 0.0029 0.0692 0.0447 0.0134 0.0976 0.0569 0.0531
+ 49 C16 2s -0.1046 0.2816 -0.3294 -0.0093 -0.1840 -0.1377 -0.0445 -0.3045 -0.1768 -0.1684
+ 50 C16 2px 0.0152 -0.0465 0.0645 -0.0207 0.0531 -0.0868 0.0095 -0.1254 -0.0685 -0.1060
+ 51 C16 2py -0.0260 0.0104 0.0538 -0.0169 0.1187 -0.0993 -0.1161 -0.0567 -0.0366 0.1761
+ 52 C16 2pz 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000
+ 53 C17 1s 0.0198 -0.0755 0.1171 -0.0108 0.1098 -0.0623 -0.0624 -0.0867 -0.0606 -0.0242
+ 54 C17 2s -0.0490 0.1923 -0.3043 0.0278 -0.2941 0.1786 0.1839 0.2676 0.1894 0.0874
+ 55 C17 2px -0.0110 0.0402 -0.0592 -0.0023 -0.0488 -0.0334 0.0090 -0.1258 -0.0645 -0.2183
+ 56 C17 2py -0.0185 0.0546 -0.0660 0.0067 -0.0348 -0.0119 -0.0470 -0.0748 -0.0735 -0.0007
+ 57 C17 2pz 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
+ 58 H18 1s -0.0175 0.0542 -0.0687 -0.0095 -0.0426 -0.0727 0.0070 -0.1618 -0.0987 -0.1473
+ 59 H19 1s -0.0069 0.0339 -0.0624 0.0054 -0.0734 0.0598 0.0818 0.1188 0.0989 0.0089
+ 60 H20 1s -0.0107 0.0425 -0.0681 0.0118 -0.0679 0.0812 0.0478 0.1602 0.0856 0.1781
+
+ Orbital 21 22 23 24 25 26 27 28 29 30
+ Energy -0.6348 -0.6006 -0.5975 -0.5870 -0.5720 -0.5560 -0.5376 -0.5251 -0.4964 -0.4950
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 C1 1s -0.0084 -0.0528 0.0484 0.0154 0.0006 -0.0071 0.0246 -0.0000 -0.0152 0.0011
+ 2 C1 2s 0.0315 0.1785 -0.1700 -0.0515 -0.0050 0.0269 -0.0869 0.0000 0.0666 0.0028
+ 3 C1 2px -0.1922 -0.1402 -0.1877 -0.0081 0.0551 -0.1296 0.1031 -0.0000 0.0732 -0.2547
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+ 8 C2 2px 0.0408 -0.1017 0.2330 0.0016 -0.3135 -0.0032 -0.1555 0.0000 0.0550 0.2317
+ 9 C2 2py 0.2323 0.0528 0.0636 0.0570 0.1180 0.2232 0.1504 -0.0000 -0.0097 0.1957
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+ 13 C3 2px 0.1212 0.2936 0.0540 -0.0248 -0.1564 0.0520 0.0787 -0.0000 -0.1260 -0.2233
+ 14 C3 2py -0.1616 0.1038 -0.1293 -0.1144 -0.2103 -0.2034 -0.1642 0.0000 -0.0366 -0.1713
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+ 23 C5 2px 0.0408 -0.1017 0.2330 -0.0016 -0.3135 -0.0032 0.1555 -0.0000 0.0550 -0.2317
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+ 38 C11 2py 0.0774 -0.0899 -0.2009 0.0558 -0.1447 0.1456 -0.1027 0.0000 0.1748 -0.1494
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+ 44 C12 2pz -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0776 -0.0000 -0.0000
+ 45 H13 1s 0.1200 0.0150 -0.0714 -0.1766 -0.0022 -0.1741 0.1548 -0.0000 0.2297 0.0327
+ 46 H14 1s 0.1590 -0.1024 -0.0171 -0.2336 0.0178 -0.1507 -0.1506 0.0000 -0.2314 0.0547
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+ 53 C17 1s 0.0206 -0.0111 0.0103 0.0008 0.0059 0.0145 0.0088 0.0000 -0.0020 0.0041
+ 54 C17 2s -0.0755 0.0329 -0.0446 -0.0216 -0.0297 -0.0311 -0.0203 -0.0000 0.0081 -0.0066
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+ Orbital 31 32 33 34 35 36 37 38 39 40
+ Energy -0.4778 -0.4512 -0.3956 -0.3928 -0.3099 -0.1386 -0.1050 -0.0694 -0.0102 0.0819
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
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+ 6 C2 1s -0.0028 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
+ 7 C2 2s 0.0039 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000
+ 8 C2 2px -0.1201 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 9 C2 2py 0.1796 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000
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+ 22 C5 2s 0.0039 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000
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+ 38 C11 2py -0.2342 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 39 C11 2pz -0.0000 0.3815 -0.0018 -0.4474 -0.2643 -0.2141 0.0009 -0.5079 0.5245 -0.2706
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+ 43 C12 2py 0.1465 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 44 C12 2pz 0.0000 0.2470 0.0097 -0.3840 -0.3726 0.4508 0.0304 0.5543 -0.4172 0.1566
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+ 50 C16 2px -0.1464 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000
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+ 52 C16 2pz -0.0000 -0.3815 0.0018 -0.4474 0.2643 -0.2141 0.0009 0.5079 0.5245 0.2706
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+ 55 C17 2px 0.0916 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
+ 56 C17 2py -0.1465 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 57 C17 2pz -0.0000 -0.2470 -0.0097 -0.3840 0.3726 0.4508 0.0304 -0.5543 -0.4172 -0.1566
+ 58 H18 1s -0.1897 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 59 H19 1s 0.1683 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 60 H20 1s -0.1464 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000
+
+ Orbital 41 42 43 44
+ Energy 0.1255 0.1339 0.1699 0.1857
+ Occ. No. 0.0000 0.0000 0.0000 0.0000
+
+ 1 C1 1s 0.0774 -0.0668 -0.0283 0.0424
+ 2 C1 2s -0.4462 0.3778 0.1538 -0.2579
+ 3 C1 2px -0.0946 0.2186 -0.1598 -0.0231
+ 4 C1 2py 0.3614 -0.3690 -0.3798 -0.0027
+ 5 C1 2pz 0.0000 0.0000 -0.0000 0.0000
+ 6 C2 1s 0.0285 0.0211 0.0115 -0.0422
+ 7 C2 2s -0.1734 -0.1194 -0.0684 0.2622
+ 8 C2 2px -0.2531 0.2573 -0.2253 -0.0110
+ 9 C2 2py 0.0172 -0.1263 -0.2266 -0.1647
+ 10 C2 2pz -0.0000 0.0000 0.0000 -0.0000
+ 11 C3 1s 0.0376 -0.0315 0.0127 -0.0519
+ 12 C3 2s -0.2270 0.1823 -0.0784 0.3212
+ 13 C3 2px -0.1756 0.1756 -0.3072 0.1465
+ 14 C3 2py -0.0954 -0.1132 -0.3216 0.2279
+ 15 C3 2pz 0.0000 -0.0000 0.0000 0.0000
+ 16 C4 1s 0.0774 0.0668 0.0283 0.0424
+ 17 C4 2s -0.4462 -0.3778 -0.1538 -0.2579
+ 18 C4 2px 0.0946 0.2186 -0.1598 0.0231
+ 19 C4 2py -0.3614 -0.3690 -0.3798 0.0027
+ 20 C4 2pz -0.0000 0.0000 -0.0000 -0.0000
+ 21 C5 1s 0.0285 -0.0211 -0.0115 -0.0422
+ 22 C5 2s -0.1734 0.1194 0.0684 0.2622
+ 23 C5 2px 0.2531 0.2573 -0.2253 0.0110
+ 24 C5 2py -0.0172 -0.1263 -0.2266 0.1647
+ 25 C5 2pz 0.0000 -0.0000 0.0000 0.0000
+ 26 C6 1s 0.0376 0.0315 -0.0127 -0.0519
+ 27 C6 2s -0.2270 -0.1823 0.0784 0.3212
+ 28 C6 2px 0.1756 0.1756 -0.3072 -0.1465
+ 29 C6 2py 0.0954 -0.1132 -0.3216 -0.2279
+ 30 C6 2pz -0.0000 -0.0000 0.0000 -0.0000
+ 31 H7 1s 0.3842 -0.2414 0.1688 -0.2159
+ 32 H8 1s 0.3816 -0.1249 0.4986 -0.3665
+ 33 H9 1s 0.3842 0.2414 -0.1688 -0.2159
+ 34 H10 1s 0.3816 0.1249 -0.4986 -0.3665
+ 35 C11 1s -0.0658 -0.0476 -0.0918 0.0481
+ 36 C11 2s 0.3683 0.2683 0.5333 -0.2919
+ 37 C11 2px 0.1919 0.2509 -0.1033 0.2511
+ 38 C11 2py -0.4170 -0.4130 -0.2176 -0.1474
+ 39 C11 2pz -0.0000 -0.0000 0.0000 0.0000
+ 40 C12 1s 0.0331 0.0032 0.0457 -0.0447
+ 41 C12 2s -0.1855 -0.0144 -0.2621 0.2651
+ 42 C12 2px 0.1071 0.2903 -0.1114 0.3342
+ 43 C12 2py -0.1199 -0.1670 0.0305 -0.2510
+ 44 C12 2pz 0.0000 0.0000 -0.0000 -0.0000
+ 45 H13 1s 0.0601 0.2162 -0.3690 0.4770
+ 46 H14 1s 0.3142 0.2950 0.1158 0.1856
+ 47 H15 1s -0.1291 -0.3428 0.1949 -0.5046
+ 48 C16 1s -0.0658 0.0476 0.0918 0.0481
+ 49 C16 2s 0.3683 -0.2683 -0.5333 -0.2919
+ 50 C16 2px -0.1919 0.2509 -0.1033 -0.2511
+ 51 C16 2py 0.4170 -0.4130 -0.2176 0.1474
+ 52 C16 2pz 0.0000 -0.0000 0.0000 -0.0000
+ 53 C17 1s 0.0331 -0.0032 -0.0457 -0.0447
+ 54 C17 2s -0.1855 0.0144 0.2621 0.2651
+ 55 C17 2px -0.1071 0.2903 -0.1114 -0.3342
+ 56 C17 2py 0.1199 -0.1670 0.0305 0.2510
+ 57 C17 2pz -0.0000 0.0000 -0.0000 0.0000
+ 58 H18 1s 0.0601 -0.2162 0.3690 0.4770
+ 59 H19 1s 0.3142 -0.2950 -0.1158 0.1856
+ 60 H20 1s -0.1291 0.3428 -0.1949 -0.5046
+--
+
+
+++ Molecular charges:
+ ------------------
+
+ Mulliken charges per centre and basis function type
+ ---------------------------------------------------
+
+ C1 C2 C3 C4 C5 C6
+ alpha beta alpha beta alpha beta alpha beta alpha beta alpha beta
+ 1s 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954 0.9954
+ 2s 0.5856 0.5724 0.5779 0.5795 0.5786 0.5783 0.5856 0.5724 0.5779 0.5795 0.5786 0.5783
+ 2px 0.4844 0.4807 0.5016 0.5043 0.4861 0.4899 0.4844 0.4807 0.5016 0.5043 0.4861 0.4899
+ 2pz 0.5313 0.3409 0.4792 0.4584 0.4871 0.4448 0.5313 0.3409 0.4792 0.4584 0.4871 0.4448
+ 2py 0.4821 0.4756 0.4736 0.4766 0.4921 0.4920 0.4821 0.4756 0.4736 0.4766 0.4921 0.4920
+ Total 3.0788 2.8650 3.0278 3.0142 3.0392 3.0004 3.0788 2.8650 3.0278 3.0142 3.0392 3.0004
+ Total 5.9438 6.0420 6.0396 5.9438 6.0420 6.0396
+
+ Charge 0.0562 -0.0420 -0.0396 0.0562 -0.0420 -0.0396
+
+ H7 H8 H9 H10 C11 C12
+ alpha beta alpha beta alpha beta alpha beta alpha beta alpha beta
+ 1s 0.4349 0.4359 0.4373 0.4393 0.4349 0.4359 0.4373 0.4393 0.9955 0.9955 0.9956 0.9956
+ 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5836 0.5905 0.6111 0.5917
+ 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5081 0.5130 0.5158 0.5072
+ 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4610 0.4712 0.5414 0.2847
+ 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4541 0.4636 0.5238 0.5150
+ Total 0.4349 0.4359 0.4373 0.4393 0.4349 0.4359 0.4373 0.4393 3.0023 3.0339 3.1877 2.8941
+ Total 0.8709 0.8766 0.8709 0.8766 6.0362 6.0818
+
+ Charge 0.1291 0.1234 0.1291 0.1234 -0.0362 -0.0818
+
+ H13 H14 H15 C16 C17 H18
+ alpha beta alpha beta alpha beta alpha beta alpha beta alpha beta
+ 1s 0.4366 0.4356 0.4227 0.4359 0.4327 0.4456 0.9955 0.9955 0.9956 0.9956 0.4366 0.4356
+ 2s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5836 0.5905 0.6111 0.5917 0.0000 0.0000
+ 2px 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5081 0.5130 0.5158 0.5072 0.0000 0.0000
+ 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4610 0.4712 0.5414 0.2847 0.0000 0.0000
+ 2py 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4541 0.4636 0.5238 0.5150 0.0000 0.0000
+ Total 0.4366 0.4356 0.4227 0.4359 0.4327 0.4456 3.0023 3.0339 3.1877 2.8941 0.4366 0.4356
+ Total 0.8722 0.8586 0.8783 6.0362 6.0818 0.8722
+
+ Charge 0.1278 0.1414 0.1217 -0.0362 -0.0818 0.1278
+
+ H19 H20
+ alpha beta alpha beta
+ 1s 0.4227 0.4359 0.4327 0.4456
+ 2s 0.0000 0.0000 0.0000 0.0000
+ 2px 0.0000 0.0000 0.0000 0.0000
+ 2pz 0.0000 0.0000 0.0000 0.0000
+ 2py 0.0000 0.0000 0.0000 0.0000
+ Total 0.4227 0.4359 0.4327 0.4456
+ Total 0.8586 0.8783
+
+ Charge 0.1414 0.1217
+
+ Total electronic charge= 69.000000
+
+ Total charge= 1.000000
+--
+
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: Natural orbitals
+
+ test print out
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -10.2468 -10.2466 -10.2184 -10.2167 -10.2169 -10.2167 -10.2186 -10.2185 -10.2062 -10.2065
+ 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 0.7041 -0.7037 -0.0087 -0.0070 0.0062 -0.0088 0.0110 0.0116 -0.0005 -0.0004
+ 2 C1 2s 0.0200 -0.0210 0.0074 0.0048 -0.0059 0.0070 -0.0050 -0.0054 -0.0001 -0.0003
+ 3 C1 2px 0.0005 -0.0003 -0.0032 -0.0040 -0.0030 0.0027 -0.0009 -0.0009 -0.0013 -0.0010
+ 4 C1 2py -0.0008 0.0004 0.0019 0.0011 -0.0027 0.0030 0.0047 0.0045 0.0000 -0.0001
+ 5 C1 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 6 C2 1s -0.0051 0.0069 -0.1007 0.1153 0.6938 -0.6914 0.0038 0.0297 0.0002 -0.0012
+ 7 C2 2s -0.0103 0.0060 -0.0127 0.0139 0.0274 -0.0252 0.0004 0.0011 -0.0019 -0.0013
+ 8 C2 2px 0.0077 -0.0077 0.0033 -0.0045 -0.0070 0.0061 -0.0001 -0.0005 0.0021 0.0002
+ 9 C2 2py 0.0040 -0.0065 -0.0085 0.0094 0.0025 -0.0027 -0.0002 0.0001 -0.0015 -0.0006
+ 10 C2 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 11 C3 1s 0.0056 0.0073 0.6954 -0.6934 0.1019 -0.1169 -0.0013 0.0101 0.0027 -0.0019
+ 12 C3 2s 0.0099 0.0064 0.0244 -0.0234 -0.0006 0.0010 -0.0004 0.0002 -0.0005 -0.0025
+ 13 C3 2px -0.0087 -0.0097 -0.0041 0.0049 -0.0034 0.0017 -0.0000 -0.0001 0.0024 -0.0017
+ 14 C3 2py 0.0021 0.0031 -0.0006 -0.0009 0.0019 -0.0019 0.0001 -0.0000 0.0030 0.0002
+ 15 C3 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 16 C4 1s -0.7041 -0.7037 0.0087 -0.0070 -0.0062 -0.0088 -0.0110 0.0116 0.0005 -0.0004
+ 17 C4 2s -0.0200 -0.0210 -0.0074 0.0048 0.0059 0.0070 0.0050 -0.0054 0.0001 -0.0003
+ 18 C4 2px 0.0005 0.0003 -0.0032 0.0040 -0.0030 -0.0027 -0.0009 0.0009 -0.0013 0.0010
+ 19 C4 2py -0.0008 -0.0004 0.0019 -0.0011 -0.0027 -0.0030 0.0047 -0.0045 0.0000 0.0001
+ 20 C4 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 21 C5 1s 0.0051 0.0069 0.1007 0.1153 -0.6938 -0.6914 -0.0038 0.0297 -0.0002 -0.0012
+ 22 C5 2s 0.0103 0.0060 0.0127 0.0139 -0.0274 -0.0252 -0.0004 0.0011 0.0019 -0.0013
+ 23 C5 2px 0.0077 0.0077 0.0033 0.0045 -0.0070 -0.0061 -0.0001 0.0005 0.0021 -0.0002
+ 24 C5 2py 0.0040 0.0065 -0.0085 -0.0094 0.0025 0.0027 -0.0002 -0.0001 -0.0015 0.0006
+ 25 C5 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 26 C6 1s -0.0056 0.0073 -0.6954 -0.6934 -0.1019 -0.1169 0.0013 0.0101 -0.0027 -0.0019
+ 27 C6 2s -0.0099 0.0064 -0.0244 -0.0234 0.0006 0.0010 0.0004 0.0002 0.0005 -0.0025
+ 28 C6 2px -0.0087 0.0097 -0.0041 -0.0049 -0.0034 -0.0017 -0.0000 0.0001 0.0024 0.0017
+ 29 C6 2py 0.0021 -0.0031 -0.0006 0.0009 0.0019 0.0019 0.0001 0.0000 0.0030 -0.0002
+ 30 C6 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 31 H7 1s 0.0022 -0.0020 0.0033 -0.0045 -0.0118 0.0121 -0.0001 -0.0009 0.0013 0.0002
+ 32 H8 1s -0.0017 -0.0019 -0.0101 0.0106 -0.0027 0.0020 0.0002 -0.0004 0.0029 -0.0019
+ 33 H9 1s -0.0022 -0.0020 -0.0033 -0.0045 0.0118 0.0121 0.0001 -0.0009 -0.0013 0.0002
+ 34 H10 1s 0.0017 -0.0019 0.0101 0.0106 0.0027 0.0020 -0.0002 -0.0004 -0.0029 -0.0019
+ 35 C11 1s 0.0094 0.0095 -0.0021 0.0049 0.0037 0.0313 -0.7015 0.7008 0.0224 -0.0223
+ 36 C11 2s 0.0060 0.0064 0.0003 0.0008 -0.0001 0.0001 -0.0269 0.0268 -0.0110 0.0109
+ 37 C11 2px 0.0019 0.0019 0.0003 -0.0000 -0.0002 0.0002 -0.0032 0.0033 -0.0072 0.0073
+ 38 C11 2py -0.0056 -0.0058 -0.0001 -0.0006 0.0001 0.0005 -0.0011 0.0010 -0.0062 0.0063
+ 39 C11 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 40 C12 1s 0.0001 0.0002 -0.0025 0.0021 0.0001 0.0013 0.0197 -0.0197 0.7039 -0.7037
+ 41 C12 2s -0.0003 -0.0004 -0.0001 0.0001 0.0000 -0.0002 0.0085 -0.0085 0.0205 -0.0205
+ 42 C12 2px 0.0004 0.0003 -0.0000 0.0000 -0.0000 0.0001 -0.0038 0.0039 0.0004 -0.0004
+ 43 C12 2py 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0001 -0.0038 0.0038 0.0004 -0.0004
+ 44 C12 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 45 H13 1s -0.0011 -0.0010 -0.0002 -0.0002 0.0002 -0.0003 0.0090 -0.0091 0.0008 -0.0008
+ 46 H14 1s 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0007 0.0007 -0.0085 0.0086
+ 47 H15 1s 0.0002 0.0002 0.0002 -0.0003 -0.0001 0.0001 -0.0003 0.0003 -0.0084 0.0085
+ 48 C16 1s -0.0094 0.0095 0.0021 0.0049 -0.0037 0.0313 0.7015 0.7009 -0.0224 -0.0223
+ 49 C16 2s -0.0060 0.0064 -0.0003 0.0008 0.0001 0.0001 0.0269 0.0268 0.0110 0.0109
+ 50 C16 2px 0.0019 -0.0019 0.0003 0.0000 -0.0002 -0.0002 -0.0032 -0.0033 -0.0072 -0.0073
+ 51 C16 2py -0.0056 0.0058 -0.0001 0.0006 0.0001 -0.0005 -0.0011 -0.0010 -0.0062 -0.0063
+ 52 C16 2pz -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 53 C17 1s -0.0001 0.0002 0.0025 0.0021 -0.0001 0.0013 -0.0197 -0.0197 -0.7037 -0.7039
+ 54 C17 2s 0.0003 -0.0004 0.0001 0.0001 -0.0000 -0.0002 -0.0085 -0.0085 -0.0205 -0.0205
+ 55 C17 2px 0.0004 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0038 -0.0039 0.0004 0.0004
+ 56 C17 2py 0.0001 -0.0000 0.0001 0.0001 0.0000 -0.0001 -0.0038 -0.0038 0.0004 0.0004
+ 57 C17 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000
+ 58 H18 1s 0.0011 -0.0010 0.0002 -0.0002 -0.0002 -0.0003 -0.0090 -0.0091 -0.0008 -0.0008
+ 59 H19 1s -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0007 0.0007 0.0085 0.0086
+ 60 H20 1s -0.0002 0.0002 -0.0002 -0.0003 0.0001 0.0001 0.0003 0.0003 0.0084 0.0085
+
+ Orbital 11 12 13 14 15 16 17 18 19 20
+ Energy -0.8269 -0.8130 -0.6279 -0.6506 -0.6923 -0.6929 -0.7928 -0.7608 -0.3976 -0.5384
+ 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 -0.0130 -0.0046 0.0114 -0.0098 -0.0070 0.0056 -0.0162 0.0268 0.0000 -0.0039
+ 2 C1 2s 0.0076 0.0014 -0.0133 0.0119 -0.0001 0.0020 0.0268 -0.0475 -0.0000 0.0167
+ 3 C1 2px 0.0225 0.0511 -0.0012 0.0375 -0.0255 -0.0072 -0.1413 0.0629 0.0000 -0.3773
+ 4 C1 2py 0.0257 0.0217 -0.0104 0.0054 0.0137 -0.0132 -0.0023 -0.0297 0.0000 -0.0567
+ 5 C1 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0232 -0.0000
+ 6 C2 1s -0.1346 -0.1464 0.0379 -0.0489 0.0110 -0.0000 0.0079 0.0209 -0.0000 0.0445
+ 7 C2 2s 0.3682 0.4090 -0.1426 0.1912 -0.0639 0.0107 -0.0424 -0.0971 0.0000 -0.1099
+ 8 C2 2px 0.0242 -0.0249 -0.2970 0.2487 -0.0774 0.0646 0.0199 -0.0665 -0.0000 0.2374
+ 9 C2 2py 0.1780 0.1546 0.1840 -0.2294 0.0901 -0.0549 0.0809 0.0865 -0.0000 0.0781
+ 10 C2 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4684 -0.0000
+ 11 C3 1s -0.0487 -0.0744 -0.0152 0.0141 -0.0229 -0.0006 -0.1317 -0.1276 0.0000 -0.0208
+ 12 C3 2s 0.1275 0.2037 0.0607 -0.0404 0.0739 0.0069 0.4096 0.4020 -0.0000 0.0326
+ 13 C3 2px -0.0043 -0.0432 -0.1337 0.0461 -0.0434 0.0159 0.0897 0.1181 0.0000 -0.3171
+ 14 C3 2py -0.2819 -0.2637 -0.1809 0.1823 -0.0662 0.0619 0.1534 0.1496 -0.0000 0.0072
+ 15 C3 2pz 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4516 -0.0000
+ 16 C4 1s -0.0130 0.0046 -0.0114 -0.0098 -0.0070 -0.0056 -0.0162 -0.0268 0.0000 -0.0039
+ 17 C4 2s 0.0076 -0.0014 0.0133 0.0119 -0.0001 -0.0020 0.0268 0.0475 -0.0000 0.0167
+ 18 C4 2px -0.0225 0.0511 -0.0012 -0.0375 0.0255 -0.0072 0.1413 0.0629 -0.0000 0.3773
+ 19 C4 2py -0.0257 0.0217 -0.0104 -0.0054 -0.0137 -0.0132 0.0023 -0.0297 -0.0000 0.0567
+ 20 C4 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000
+ 21 C5 1s -0.1346 0.1464 -0.0379 -0.0489 0.0110 0.0000 0.0079 -0.0209 -0.0000 0.0445
+ 22 C5 2s 0.3682 -0.4090 0.1426 0.1912 -0.0639 -0.0107 -0.0424 0.0971 0.0000 -0.1099
+ 23 C5 2px -0.0242 -0.0249 -0.2970 -0.2487 0.0774 0.0646 -0.0199 -0.0665 0.0000 -0.2374
+ 24 C5 2py -0.1780 0.1546 0.1840 0.2294 -0.0901 -0.0549 -0.0809 0.0865 0.0000 -0.0781
+ 25 C5 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.4684 0.0000
+ 26 C6 1s -0.0487 0.0744 0.0152 0.0141 -0.0229 0.0006 -0.1317 0.1276 0.0000 -0.0208
+ 27 C6 2s 0.1275 -0.2037 -0.0607 -0.0404 0.0739 -0.0069 0.4096 -0.4020 -0.0000 0.0326
+ 28 C6 2px 0.0043 -0.0432 -0.1337 -0.0461 0.0434 0.0159 -0.0897 0.1181 -0.0000 0.3171
+ 29 C6 2py 0.2819 -0.2637 -0.1809 -0.1823 0.0662 0.0619 -0.1534 0.1496 0.0000 -0.0072
+ 30 C6 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.4516 0.0000
+ 31 H7 1s 0.0989 0.0775 -0.3028 0.2933 -0.0801 0.0579 -0.0242 -0.1113 0.0000 0.1826
+ 32 H8 1s -0.1147 -0.0993 -0.1396 0.0892 -0.0223 0.0489 0.2564 0.2794 -0.0000 -0.2245
+ 33 H9 1s 0.0989 -0.0775 0.3028 0.2933 -0.0801 -0.0579 -0.0242 0.1113 -0.0000 0.1826
+ 34 H10 1s -0.1147 0.0993 0.1396 0.0892 -0.0223 -0.0489 0.2564 -0.2794 -0.0000 -0.2245
+ 35 C11 1s 0.0025 -0.0097 -0.0158 -0.0181 -0.1077 -0.1076 0.0112 0.0114 -0.0000 -0.0044
+ 36 C11 2s 0.0023 0.0336 0.0458 0.0403 0.3393 0.3331 -0.0412 -0.0461 0.0000 0.0096
+ 37 C11 2px 0.0331 -0.0205 -0.0541 -0.0919 -0.2642 -0.2752 0.0098 0.0101 0.0000 0.0352
+ 38 C11 2py -0.0300 -0.0113 0.0142 0.0621 0.0541 0.0711 0.0215 0.0254 -0.0000 0.0222
+ 39 C11 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.0000
+ 40 C12 1s -0.0021 0.0054 0.0043 -0.0026 -0.0045 -0.0061 -0.0018 -0.0014 0.0000 -0.0012
+ 41 C12 2s 0.0017 -0.0013 0.0028 0.0022 -0.0024 -0.0020 -0.0078 -0.0040 0.0000 0.0077
+ 42 C12 2px 0.0024 0.0031 -0.0039 -0.0125 -0.0179 -0.0221 -0.0034 -0.0106 -0.0000 -0.0021
+ 43 C12 2py 0.0002 0.0025 0.0031 0.0013 0.0103 0.0092 -0.0004 -0.0023 -0.0000 -0.0166
+ 44 C12 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0050 -0.0000
+ 45 H13 1s -0.0344 0.0186 0.0592 0.1051 0.3150 0.3267 -0.0070 -0.0096 -0.0000 0.0139
+ 46 H14 1s 0.0041 -0.0032 -0.0056 -0.0088 -0.0120 -0.0133 0.0013 0.0017 -0.0000 -0.0072
+ 47 H15 1s -0.0161 -0.0065 -0.0042 0.0151 0.0176 0.0235 0.0073 0.0047 -0.0000 -0.0121
+ 48 C16 1s 0.0025 0.0097 0.0158 -0.0181 -0.1077 0.1076 0.0112 -0.0114 0.0000 -0.0044
+ 49 C16 2s 0.0023 -0.0336 -0.0458 0.0403 0.3393 -0.3331 -0.0412 0.0461 -0.0000 0.0096
+ 50 C16 2px -0.0331 -0.0205 -0.0541 0.0919 0.2642 -0.2752 -0.0098 0.0101 -0.0000 -0.0352
+ 51 C16 2py 0.0300 -0.0113 0.0142 -0.0621 -0.0541 0.0711 -0.0215 0.0254 0.0000 -0.0222
+ 52 C16 2pz -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0093 -0.0000
+ 53 C17 1s -0.0021 -0.0054 -0.0043 -0.0026 -0.0045 0.0061 -0.0018 0.0014 0.0000 -0.0012
+ 54 C17 2s 0.0017 0.0013 -0.0028 0.0022 -0.0024 0.0020 -0.0078 0.0040 0.0000 0.0077
+ 55 C17 2px -0.0024 0.0031 -0.0039 0.0125 0.0179 -0.0221 0.0034 -0.0106 0.0000 0.0021
+ 56 C17 2py -0.0002 0.0025 0.0031 -0.0013 -0.0103 0.0092 0.0004 -0.0023 -0.0000 0.0166
+ 57 C17 2pz -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0050 0.0000
+ 58 H18 1s -0.0344 -0.0186 -0.0592 0.1051 0.3150 -0.3267 -0.0070 0.0096 -0.0000 0.0139
+ 59 H19 1s 0.0041 0.0032 0.0056 -0.0088 -0.0120 0.0133 0.0013 -0.0017 0.0000 -0.0072
+ 60 H20 1s -0.0161 0.0065 0.0042 0.0151 0.0176 -0.0235 0.0073 -0.0047 -0.0000 -0.0121
+
+ Orbital 21 22 23 24 25 26 27 28 29 30
+ Energy -0.6273 -0.6594 -0.6510 -0.6253 -0.6211 -0.6672 -0.6656 -0.6675 -0.7079 -0.8173
+ Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9999 1.9999
+
+ 1 C1 1s 0.0064 -0.0278 0.0398 0.0115 -0.0146 0.0808 0.0665 -0.1136 0.1206 -0.0050
+ 2 C1 2s -0.0244 0.0777 -0.1312 -0.0262 0.0400 -0.2537 -0.1971 0.3775 -0.3953 0.0143
+ 3 C1 2px 0.3602 -0.0478 0.0537 -0.0232 0.0342 -0.0165 -0.0147 0.0327 -0.0365 -0.0158
+ 4 C1 2py 0.0384 0.3332 -0.3535 -0.1181 0.1361 -0.0308 -0.0233 -0.1473 0.1340 -0.0292
+ 5 C1 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000
+ 6 C2 1s -0.0281 -0.0171 0.0375 0.0158 -0.0223 0.0167 0.0142 -0.0105 0.0081 0.0015
+ 7 C2 2s 0.0752 0.0248 -0.0998 -0.0459 0.0685 -0.0258 -0.0287 0.0011 -0.0048 -0.0056
+ 8 C2 2px -0.1302 -0.1220 0.1734 0.0715 -0.0900 0.1051 0.0735 -0.0811 0.0559 0.0046
+ 9 C2 2py -0.2477 -0.1822 0.0410 0.0871 -0.0699 0.0467 0.0840 -0.0266 0.0875 0.0248
+ 10 C2 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 11 C3 1s -0.0256 -0.0128 -0.0328 -0.0042 0.0058 -0.0059 -0.0011 0.0064 0.0095 0.0031
+ 12 C3 2s 0.0547 0.0163 0.0903 0.0240 -0.0159 -0.0091 0.0265 0.0094 -0.0125 -0.0097
+ 13 C3 2px -0.2791 -0.1753 -0.1681 0.0138 0.0038 -0.1061 0.0918 0.0651 0.0640 -0.0007
+ 14 C3 2py 0.1474 0.1119 -0.0300 -0.0452 0.0506 -0.0339 -0.0331 -0.0153 -0.0619 -0.0306
+ 15 C3 2pz 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000
+ 16 C4 1s -0.0064 -0.0278 -0.0398 0.0115 0.0146 -0.0808 0.0665 0.1136 0.1206 0.0050
+ 17 C4 2s 0.0244 0.0777 0.1312 -0.0262 -0.0400 0.2537 -0.1971 -0.3775 -0.3953 -0.0143
+ 18 C4 2px 0.3602 0.0478 0.0537 0.0232 0.0342 -0.0165 0.0147 0.0327 0.0365 -0.0158
+ 19 C4 2py 0.0384 -0.3332 -0.3535 0.1181 0.1361 -0.0308 0.0233 -0.1473 -0.1340 -0.0292
+ 20 C4 2pz 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
+ 21 C5 1s 0.0281 -0.0171 -0.0375 0.0158 0.0223 -0.0167 0.0142 0.0105 0.0081 -0.0015
+ 22 C5 2s -0.0752 0.0248 0.0998 -0.0459 -0.0685 0.0258 -0.0287 -0.0011 -0.0048 0.0056
+ 23 C5 2px -0.1302 0.1220 0.1734 -0.0715 -0.0900 0.1051 -0.0735 -0.0811 -0.0559 0.0046
+ 24 C5 2py -0.2477 0.1822 0.0410 -0.0871 -0.0699 0.0467 -0.0840 -0.0266 -0.0875 0.0248
+ 25 C5 2pz -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000
+ 26 C6 1s 0.0256 -0.0128 0.0328 -0.0042 -0.0058 0.0059 -0.0011 -0.0064 0.0095 -0.0031
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+ 6 C2 1s 0.0801 0.0577 -0.0306 0.0251 -0.0535 -0.1208 0.1214 -0.0144 -0.0116
+ 7 C2 2s -0.5172 -0.3467 0.1963 -0.1762 0.3493 0.7560 -0.8163 0.1480 0.0990
+ 8 C2 2px 0.2171 -0.1744 0.0562 -0.0659 0.1130 0.2828 -0.2890 -0.6115 -0.6456
+ 9 C2 2py 0.3493 -0.3304 0.4737 -0.0373 0.2207 0.2225 -0.2030 0.6042 0.4845
+ 10 C2 2pz 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 11 C3 1s -0.0996 -0.1128 0.1117 0.0002 0.0190 0.0237 -0.0158 0.0611 0.0481
+ 12 C3 2s 0.6402 0.7165 -0.6945 -0.0150 -0.1399 -0.1565 0.1027 -0.4639 -0.3231
+ 13 C3 2px -0.3583 0.5933 -0.5961 -0.0811 -0.1101 0.0269 -0.0384 0.1168 0.2738
+ 14 C3 2py 0.2953 0.0626 0.0221 -0.1467 0.3123 0.5397 -0.6175 0.5487 0.5310
+ 15 C3 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 16 C4 1s 0.0075 -0.0085 -0.0047 0.0004 0.0043 0.0108 0.0029 -0.0100 -0.0039
+ 17 C4 2s -0.0498 0.1244 0.0217 0.0077 -0.0183 -0.0668 0.0018 0.1016 0.0222
+ 18 C4 2px -0.8695 -0.0117 -0.2000 0.0510 -0.0378 -0.0019 0.1164 0.1048 0.1084
+ 19 C4 2py -0.1307 -0.0368 0.0494 0.0666 0.0023 -0.0811 0.1395 -0.2791 0.0443
+ 20 C4 2pz 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 21 C5 1s 0.0801 -0.0577 -0.0306 -0.0251 -0.0535 -0.1208 -0.1214 0.0144 -0.0116
+ 22 C5 2s -0.5172 0.3467 0.1963 0.1762 0.3493 0.7560 0.8163 -0.1480 0.0990
+ 23 C5 2px -0.2171 -0.1744 -0.0562 -0.0659 -0.1130 -0.2828 -0.2890 -0.6115 0.6456
+ 24 C5 2py -0.3493 -0.3304 -0.4737 -0.0373 -0.2207 -0.2225 -0.2030 0.6042 -0.4845
+ 25 C5 2pz -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000
+ 26 C6 1s -0.0996 0.1128 0.1117 -0.0002 0.0190 0.0237 0.0158 -0.0611 0.0481
+ 27 C6 2s 0.6402 -0.7165 -0.6945 0.0150 -0.1399 -0.1565 -0.1027 0.4639 -0.3231
+ 28 C6 2px 0.3583 0.5933 0.5961 -0.0811 0.1101 -0.0269 -0.0384 0.1168 -0.2738
+ 29 C6 2py -0.2953 0.0626 -0.0221 -0.1467 -0.3123 -0.5397 -0.6175 0.5487 -0.5310
+ 30 C6 2pz 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000
+ 31 H7 1s 0.1680 0.1869 0.0311 0.1212 -0.1908 -0.5998 0.6063 0.5911 0.5973
+ 32 H8 1s -0.2637 -0.7845 0.7476 0.1626 -0.0517 -0.2945 0.3475 -0.1350 -0.2787
+ 33 H9 1s 0.1680 -0.1869 0.0311 -0.1212 -0.1908 -0.5998 -0.6063 -0.5911 0.5973
+ 34 H10 1s -0.2637 0.7845 0.7476 -0.1626 -0.0517 -0.2945 -0.3475 0.1350 -0.2787
+ 35 C11 1s -0.0051 -0.0048 0.0140 -0.0825 -0.0769 0.0338 0.0235 -0.0079 0.0085
+ 36 C11 2s 0.0500 0.0193 -0.0940 0.5089 0.4800 -0.2021 -0.1617 0.0729 -0.0595
+ 37 C11 2px 0.1939 -0.0713 0.1013 -0.6401 -0.6004 0.2502 0.1498 0.0101 -0.0102
+ 38 C11 2py 0.0920 0.0023 -0.0048 0.2094 0.1850 -0.1084 -0.0343 -0.0447 -0.0318
+ 39 C11 2pz 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
+ 40 C12 1s 0.0094 0.0023 -0.0039 0.0030 0.0034 -0.0007 -0.0030 0.0014 -0.0015
+ 41 C12 2s -0.1043 -0.0219 0.0332 0.0132 0.0079 -0.0050 0.0182 -0.0085 0.0186
+ 42 C12 2px 0.0643 -0.0358 0.0208 0.1258 0.1062 -0.0636 -0.0125 0.0020 -0.0346
+ 43 C12 2py 0.0724 -0.0330 0.0315 -0.0965 -0.0911 0.0390 0.0225 0.0114 -0.0055
+ 44 C12 2pz -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000
+ 45 H13 1s 0.0516 -0.0629 0.1272 -0.8466 -0.7832 0.3780 0.2362 0.0030 0.0385
+ 46 H14 1s -0.0151 0.0079 -0.0102 0.0417 0.0370 -0.0225 -0.0114 -0.0037 -0.0031
+ 47 H15 1s 0.0252 0.1143 -0.1090 -0.0580 -0.0313 0.0476 -0.0332 0.0033 0.0260
+ 48 C16 1s -0.0051 0.0048 0.0140 0.0825 -0.0769 0.0338 -0.0235 0.0079 0.0085
+ 49 C16 2s 0.0500 -0.0193 -0.0940 -0.5089 0.4800 -0.2021 0.1617 -0.0729 -0.0595
+ 50 C16 2px -0.1939 -0.0713 -0.1013 -0.6401 0.6004 -0.2502 0.1498 0.0101 0.0102
+ 51 C16 2py -0.0920 0.0023 0.0048 0.2094 -0.1850 0.1084 -0.0343 -0.0447 0.0318
+ 52 C16 2pz -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
+ 53 C17 1s 0.0094 -0.0023 -0.0039 -0.0030 0.0034 -0.0007 0.0030 -0.0014 -0.0015
+ 54 C17 2s -0.1043 0.0219 0.0332 -0.0132 0.0079 -0.0050 -0.0182 0.0085 0.0186
+ 55 C17 2px -0.0643 -0.0358 -0.0208 0.1258 -0.1062 0.0636 -0.0125 0.0020 0.0346
+ 56 C17 2py -0.0724 -0.0330 -0.0315 -0.0965 0.0911 -0.0390 0.0225 0.0114 0.0055
+ 57 C17 2pz 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000
+ 58 H18 1s 0.0516 0.0629 0.1272 0.8466 -0.7832 0.3780 -0.2362 -0.0030 0.0385
+ 59 H19 1s -0.0151 -0.0079 -0.0102 -0.0417 0.0370 -0.0225 0.0114 0.0037 -0.0031
+ 60 H20 1s 0.0252 -0.1143 -0.1090 0.0580 -0.0313 0.0476 0.0332 -0.0033 0.0260
+--
+
+
+++ Molecular properties:
+ ---------------------
+
+ Charge (e):
+ = 1.0000
+ Dipole Moment (Debye):
+ Origin of the operator (Ang)= 0.0000 0.0000 0.0000
+ X= 0.0000 Y= -0.0000 Z= -0.0000 Total= 0.0000
+ Center of Charge (Ang)
+ X= 0.00000000 Y= -0.00000000 Z= -0.00000000
+ Quadrupole Moment (Debye*Ang):
+ Origin of the operator (Ang)= 0.0000 0.0000 0.0000
+ XX= -43.0498 XY= 0.9183 XZ= -0.0000 YY= -10.5806
+ YZ= 0.0000 ZZ= -56.4687
+ In traceless form (Debye*Ang)
+ XX= -9.5252 XY= 1.3774 XZ= -0.0000 YY= 39.1787
+ YZ= 0.0000 ZZ= -29.6535
+--
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: scf at Sun Mar 22 11:36:01 2015 /rc=0 ---
+--- Module scf spent 2 minutes and 13 seconds
+*** files: dvb_sp_un.UhfOrb dvb_sp_un.UnaOrb dvb_sp_un.scf.molden xmldump
+ saved to directory /home/dlambrecht/erb74/tests/molcas/80/cclib
+
+Clean Work directory /scratch/2747562.clusman0a.frank.sam.pitt.edu/dvb_sp_un
+ Timing: Wall=136 User=133.8 System=0.99
+
+ Happy landing!
+
+--- Stop Module: auto at Sun Mar 22 11:36:01 2015 /rc=0 ---
+--- Module auto spent 2 minutes and 16 seconds
diff --git a/data/Molcas/basicMolcas8.0/dvb_td.in b/data/Molcas/basicMolcas8.0/dvb_td.in
new file mode 100644
index 0000000..b85d7ec
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/dvb_td.in
@@ -0,0 +1,33 @@
+$comment
+ Divinylbenzene, single point, TD-DFT (5 singlets, 5 triplets), RB3LYP/STO-3G
+$end
+
+$rem
+ method = b3lyp
+ basis = sto-3g
+ cis_n_roots = 5
+$end
+
+$molecule
+ 0 1
+ C 0.27867948 -1.36683162 0.00000000
+ C 1.32303041 -0.44173575 0.00000000
+ C 1.04434506 0.92484978 0.00000000
+ C -0.27867948 1.36683162 0.00000000
+ C -1.32303041 0.44173575 0.00000000
+ C -1.04434506 -0.92484978 0.00000000
+ H 2.36595443 -0.79037726 0.00000000
+ H 1.86746094 1.65407997 0.00000000
+ H -2.36595443 0.79037726 0.00000000
+ H -1.86746094 -1.65407997 0.00000000
+ C -0.58659169 2.87589931 0.00000000
+ C 0.36350188 3.80076420 0.00000000
+ H -1.65647768 3.12394312 0.00000000
+ H 0.14429560 4.87693235 0.00000000
+ H 1.43338788 3.55272039 0.00000000
+ C 0.58659169 -2.87589931 0.00000000
+ C -0.36350188 -3.80076420 0.00000000
+ H 1.65647768 -3.12394312 0.00000000
+ H -0.14429560 -4.87693235 0.00000000
+ H -1.43338788 -3.55272039 0.00000000
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_ccd.in b/data/Molcas/basicMolcas8.0/water_ccd.in
new file mode 100644
index 0000000..7a436cd
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_ccd.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RCCD/STO-3G
+$end
+
+$rem
+ method = ccd
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_ccsd(t).in b/data/Molcas/basicMolcas8.0/water_ccsd(t).in
new file mode 100644
index 0000000..d6b4795
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_ccsd(t).in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RCCSD(T)/STO-3G
+$end
+
+$rem
+ method = ccsd(t)
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_ccsd.in b/data/Molcas/basicMolcas8.0/water_ccsd.in
new file mode 100644
index 0000000..072a95a
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_ccsd.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RCCSD/STO-3G
+$end
+
+$rem
+ method = ccsd
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_cis(d).in b/data/Molcas/basicMolcas8.0/water_cis(d).in
new file mode 100644
index 0000000..8cb39bd
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_cis(d).in
@@ -0,0 +1,20 @@
+$comment
+ Water, single point, RCIS(D)/STO-3G (5 singlets, 5 triplets)
+$end
+
+$rem
+ method = cis(d)
+ basis = sto-3g
+ cis_n_roots = 5
+ ao2mo_disk = 200
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_cis.in b/data/Molcas/basicMolcas8.0/water_cis.in
new file mode 100644
index 0000000..8fc2d6b
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_cis.in
@@ -0,0 +1,19 @@
+$comment
+ Water, single point, RCIS/STO-3G (5 singlets, 5 triplets)
+$end
+
+$rem
+ method = cis
+ basis = sto-3g
+ cis_n_roots = 5
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_ir.in b/data/Molcas/basicMolcas8.0/water_ir.in
new file mode 100644
index 0000000..33bb634
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_ir.in
@@ -0,0 +1,19 @@
+$comment
+ Water, frequencies (analytic), RB3LYP/STO-3G
+$end
+
+$rem
+ jobtype = freq
+ method = b3lyp
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_ir_anharm.in b/data/Molcas/basicMolcas8.0/water_ir_anharm.in
new file mode 100644
index 0000000..9c7c4a2
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_ir_anharm.in
@@ -0,0 +1,21 @@
+$comment
+ Water, frequencies (analytic), RB3LYP/STO-3G
+ with anharmonic corrections via VPT2
+$end
+
+$rem
+ jobtype = freq
+ method = b3lyp
+ basis = sto-3g
+ anhar = true
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_mp2.in b/data/Molcas/basicMolcas8.0/water_mp2.in
new file mode 100644
index 0000000..181ae26
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_mp2.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RMP2/STO-3G
+$end
+
+$rem
+ method = mp2
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_mp3.in b/data/Molcas/basicMolcas8.0/water_mp3.in
new file mode 100644
index 0000000..34b1841
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_mp3.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RMP3/STO-3G
+$end
+
+$rem
+ method = mp3
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_mp4.in b/data/Molcas/basicMolcas8.0/water_mp4.in
new file mode 100644
index 0000000..a96aa7c
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_mp4.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RMP4/STO-3G
+$end
+
+$rem
+ method = mp4
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/data/Molcas/basicMolcas8.0/water_mp4sdq.in b/data/Molcas/basicMolcas8.0/water_mp4sdq.in
new file mode 100644
index 0000000..b474a52
--- /dev/null
+++ b/data/Molcas/basicMolcas8.0/water_mp4sdq.in
@@ -0,0 +1,18 @@
+$comment
+ Water, single point, RMP4(SDQ)/STO-3G
+$end
+
+$rem
+ method = mp4sdq
+ basis = sto-3g
+$end
+
+$molecule
+ 0 1
+ O
+ H 1 R1
+ H 1 R1 2 A1
+
+ R1=0.99
+ A1=106.0
+$end
diff --git a/src/cclib/parser/__init__.py b/src/cclib/parser/__init__.py
index 80c3469..9e923d5 100644
--- a/src/cclib/parser/__init__.py
+++ b/src/cclib/parser/__init__.py
@@ -3,7 +3,7 @@
# This file is part of cclib (http://cclib.github.io), a library for parsing
# and interpreting the results of computational chemistry packages.
#
-# Copyright (C) 2006-2014, the cclib development team
+# Copyright (C) 2006-2015, the cclib development team
#
# The library is free software, distributed under the terms of
# the GNU Lesser General Public version 2.1 or later. You should have
@@ -25,6 +25,7 @@ from .gamessparser import GAMESS
from .gamessukparser import GAMESSUK
from .gaussianparser import Gaussian
from .jaguarparser import Jaguar
+from .molcasparser import Molcas
from .molproparser import Molpro
from .nwchemparser import NWChem
from .orcaparser import ORCA
diff --git a/src/cclib/parser/ccio.py b/src/cclib/parser/ccio.py
index a4b5039..312bce4 100644
--- a/src/cclib/parser/ccio.py
+++ b/src/cclib/parser/ccio.py
@@ -3,7 +3,7 @@
# This file is part of cclib (http://cclib.github.io), a library for parsing
# and interpreting the results of computational chemistry packages.
#
-# Copyright (C) 2009-2014, the cclib development team
+# Copyright (C) 2009-2015, the cclib development team
#
# The library is free software, distributed under the terms of
# the GNU Lesser General Public version 2.1 or later. You should have
@@ -28,6 +28,7 @@ from .gamessparser import GAMESS
from .gamessukparser import GAMESSUK
from .gaussianparser import Gaussian
from .jaguarparser import Jaguar
+from .molcasparser import Molcas
from .molproparser import Molpro
from .nwchemparser import NWChem
from .orcaparser import ORCA
@@ -46,7 +47,7 @@ except ImportError:
# is a little but more complicated. Here are the exceptions:
# 1. The GAMESS trigger also works for GAMESS-UK files, so we can't break
# after finding GAMESS in case the more specific phrase is found.
-# 2. Molro log files don't have the program header, but always contain
+# 2. Molpro log files don't have the program header, but always contain
# the generic string 1PROGRAM, so don't break here either to be cautious.
# 3. The Psi header has two different strings with some variation
#
@@ -61,6 +62,7 @@ triggers = [
(GAMESSUK, ["G A M E S S - U K"], True),
(Gaussian, ["Gaussian, Inc."], True),
(Jaguar, ["Jaguar"], True),
+ (Molcas, ["http://www.molcas.org/"], True),
(Molpro, ["PROGRAM SYSTEM MOLPRO"], True),
(Molpro, ["1PROGRAM"], False),
(NWChem, ["Northwest Computational Chemistry Package"], True),
diff --git a/src/cclib/parser/molcasparser.py b/src/cclib/parser/molcasparser.py
new file mode 100644
index 0000000..b26653b
--- /dev/null
+++ b/src/cclib/parser/molcasparser.py
@@ -0,0 +1,174 @@
+# -*- coding: utf-8 -*-
+#
+# This file is part of cclib (http://cclib.github.io), a library for parsing
+# and interpreting the results of computational chemistry packages.
+#
+# Copyright (C) 2014-2015, the cclib development team
+#
+# The library is free software, distributed under the terms of
+# the GNU Lesser General Public version 2.1 or later. You should have
+# received a copy of the license along with cclib. You can also access
+# the full license online at http://www.gnu.org/copyleft/lgpl.html.
+
+"""Parser for Molcas output files"""
+
+from __future__ import print_function
+
+import re
+
+from . import logfileparser
+from . import utils
+
+
+class Molcas(logfileparser.Logfile):
+ """A Molcas log file."""
+
+ def __init__(self, *args, **kwargs):
+
+ # Call the __init__ method of the superclass
+ super(Molcas, self).__init__(logname="Molcas", *args, **kwargs)
+
+ def __str__(self):
+ """Return a string representation of the object."""
+ return "Molcas log file %s" % (self.filename)
+
+ def __repr__(self):
+ """Return a representation of the object."""
+ return 'Molcas("%s")' % (self.filename)
+
+ def normalisesym(self, label):
+ """Does Molcas require symmetry label normalization?"""
+
+ def before_parsing(self):
+ # Compile the regex for extracting the element symbol from the
+ # atom label in the "Molecular structure info" block.
+ self.re_atomelement = re.compile('([a-zA-Z]+)\d+')
+
+ # Compile the dashes-and-or-spaces-only regex.
+ self.re_dashes_and_spaces = re.compile('^[\s-]+$')
+
+ def after_parsing(self):
+ pass
+
+ def extract(self, inputfile, line):
+ """Extract information from the file object inputfile."""
+
+ ## This section is present when executing &GATEWAY.
+ # ++ Molecular structure info:
+ # -------------------------
+
+ # ************************************************
+ # **** Cartesian Coordinates / Bohr, Angstrom ****
+ # ************************************************
+
+ # Center Label x y z x y z
+ # 1 C1 0.526628 -2.582937 0.000000 0.278679 -1.366832 0.000000
+ # 2 C2 2.500165 -0.834760 0.000000 1.323030 -0.441736 0.000000
+ if line[25:63] == 'Cartesian Coordinates / Bohr, Angstrom':
+ if not hasattr(self, 'atomnos'):
+ self.atomnos = []
+ if not hasattr(self, 'atomcoords'):
+ self.atomcoords = []
+
+ self.skip_lines(inputfile, ['stars', 'blank', 'header'])
+
+ line = next(inputfile)
+
+ atomelements = []
+ atomcoords = []
+
+ while not self.re_dashes_and_spaces.search(line):
+ sline = line.split()
+ atomelements.append(self.re_atomelement.search(sline[1]).groups()[0])
+ atomcoords.append(list(map(float, sline[5:])))
+ line = next(inputfile)
+
+ self.atomcoords.append(atomcoords)
+
+ if self.atomnos == []:
+ self.atomnos = [utils.PeriodicTable().number[atomelement] for atomelement in atomelements]
+
+ if not hasattr(self, 'natom'):
+ self.set_attribute('natom', len(self.atomnos))
+
+ ## This section is present when executing &SCF.
+ if line[0:29] == '++ Orbital specifications:':
+
+ self.skip_lines(inputfile, ['dashes', 'blank'])
+
+ line = next(inputfile)
+
+ while line[0:2] != '--':
+
+ if line[6:30] == 'Total number of orbitals':
+ self.set_attribute('nmo', int(line.split()[-1]))
+ if line[6:31] == 'Number of basis functions':
+ self.set_attribute('nbasis', int(line.split()[-1]))
+
+ line = next(inputfile)
+
+ if line[6:23] == 'Molecular charge ':
+ self.set_attribute('charge', int(float(line.split()[-1])))
+
+ ## This section is present when executing &SCF.
+ if line[0:34] == '++ Optimization specifications:':
+
+ self.skip_lines(inputfile, ['dashes',
+ 'blank',
+ 'SCF Algorithm',
+ 'density differences',
+ 'Number of density matrices in core',
+ 'Maximum number of NDDO SCF iterations',
+ 'Maximum number of HF SCF iterations'])
+
+ line = next(inputfile)
+ assert line[6:37] == 'Threshold for SCF energy change'
+ line = next(inputfile)
+ assert line[6:34] == 'Threshold for density matrix'
+ line = next(inputfile)
+ assert line[6:31] == 'Threshold for Fock matrix'
+
+ ## This section is present when executing &SCF.
+ if line[0:24] == '++ Molecular charges:':
+
+ atomcharges = []
+
+ while line[6:29] != 'Total electronic charge':
+ line = next(inputfile)
+ if line[6:9] == 'N-E':
+ atomcharges.extend(list(map(float, line.split()[1:])))
+
+ # Molcas only performs Mulliken population analysis.
+ self.set_attribute('atomcharges', {'mulliken': atomcharges})
+
+ # Ensure the charge printed here is identical to the
+ # charge printed before entering the SCF.
+ self.skip_line(inputfile, 'blank')
+ line = next(inputfile)
+ assert line[6:30] == 'Total charge='
+ if hasattr(self, 'charge'):
+ assert int(float(line.split()[2])) == self.charge
+
+ ## This section is present when executing &SCF.
+ if line[0:25] == '++ Molecular orbitals:':
+
+ self.skip_lines(inputfile, ['dashes', 'blank'])
+ line = next(inputfile)
+ print(line)
+
+
+if __name__ == '__main__':
+ import sys
+ import doctest, molcasparser
+
+ if len(sys.argv) == 1:
+ doctest.testmod(molcasparser, verbose=False)
+
+ if len(sys.argv) == 2:
+ parser = molcasparser.Molcas(sys.argv[1])
+ data = parser.parse()
+
+ if len(sys.argv) > 2:
+ for i in range(len(sys.argv[2:])):
+ if hasattr(data, sys.argv[2 + i]):
+ print(getattr(data, sys.argv[2 + i]))
diff --git a/test/testdata b/test/testdata
index 33d3cc2..b8a1ff2 100644
--- a/test/testdata
+++ b/test/testdata
@@ -25,6 +25,7 @@ Basis Gaussian GenericBasisTest basicGaussian03 dvb_sp_basis_b
Basis Gaussian GenericBasisTest basicGaussian09 dvb_sp.out
Basis Jaguar JaguarBasisTest basicJaguar8.3 dvb_sp_hf.out
Basis Jaguar JaguarBasisTest basicJaguar8.3 dvb_sp_ks.out
+Basis Molcas GenericBasisTest basicMolcas8.0 dvb_sp.out
Basis Molpro GenericBasisTest basicMolpro2006 dvb_sphf.out
Basis Molpro GenericBasisTest basicMolpro2012 dvb_sphf.out
Basis NWChem GenericBasisTest basicNWChem6.0 dvb_sp_hf.out
@@ -44,6 +45,7 @@ Basis GAMESS GenericBigBasisTest basicGAMESS-US2012 C_bigbasis.out
Basis Gaussian GaussianBigBasisTest basicGaussian03 C_bigbasis.out
Basis Gaussian GaussianBigBasisTest basicGaussian09 C_bigbasis.out
Basis Jaguar JaguarBigBasisTest basicJaguar8.3 C_bigbasis.out
+Basis Molcas GenericBigBasisTest basicMolcas8.0 C_bigbasis.out
Basis Molpro MolproBigBasisTest basicMolpro2006 C_bigbasis.out
Basis Molpro MolproBigBasisTest basicMolpro2012 C_bigbasis.out
Basis NWChem GenericBigBasisTest basicNWChem6.0 C_bigbasis.out
@@ -62,6 +64,7 @@ CC Gaussian GenericCCTest basicGaussian03 water_ccsd.log
CC Gaussian GenericCCTest basicGaussian09 water_ccsd.log
CC Gaussian GenericCCTest basicGaussian03 water_ccsd(t).log
CC Gaussian GenericCCTest basicGaussian09 water_ccsdt.log
+#CC Molcas GenericCCTest basicMolcas8.0 water_ccsd.out
CC Molpro GenericCCTest basicMolpro2006 h2o_ccd.out
CC Molpro GenericCCTest basicMolpro2012 h2o_ccd.out
CC Molpro GenericCCTest basicMolpro2006 h2o_ccsd.out
@@ -107,6 +110,7 @@ GeoOpt Gaussian GaussianGeoOptTest basicGaussian09 dvb_gopt.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar7.0 dvb_gopt_b.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar8.3 dvb_gopt_hf.out
GeoOpt Jaguar GenericGeoOptTest basicJaguar8.3 dvb_gopt_ks.out
+#GeoOpt Molcas GenericGeoOptTest basicMolcas8.0 dvb_gopt.out
GeoOpt Molpro MolproGeoOptTest basicMolpro2006 dvb_gopt.out dvb_gopt.log
GeoOpt Molpro MolproGeoOptTest basicMolpro2012 dvb_gopt.out dvb_gopt.log
GeoOpt NWChem NWChemGeoOptTest basicNWChem6.0 dvb_gopt_hf.out
@@ -138,6 +142,7 @@ MP Gaussian GenericMP5Test basicGaussian09 water_mp5.log
MP Jaguar GenericMP2Test basicJaguar7.0 water_lmp2.out
MP Jaguar GenericMP2Test basicJaguar8.3 water_lmp2.out
MP GAMESS GenericMP2Test basicFirefly8.0 water_mp2.out
+#MP Molcas GenericMP2Test basicMolcas8.0 water_mp2.out
MP Molpro GenericMP2Test basicMolpro2006 h2o_mp2.out
MP Molpro GenericMP2Test basicMolpro2012 h2o_mp2.out
MP Molpro GenericMP3Test basicMolpro2006 h2o_mp3.out
@@ -173,6 +178,7 @@ SP Gaussian GenericSPTest basicGaussian09 dvb_sp.out
SP Jaguar Jaguar7SPTest basicJaguar7.0 dvb_sp.out
SP Jaguar GenericSPTest basicJaguar8.3 dvb_sp_hf.out
SP Jaguar GenericSPTest basicJaguar8.3 dvb_sp_ks.out
+SP Molcas GenericSPTest basicMolcas8.0 dvb_sp.out
SP Molpro GenericSPTest basicMolpro2006 dvb_sphf.out
SP Molpro GenericSPTest basicMolpro2012 dvb_sphf.out
SP NWChem GenericSPTest basicNWChem6.0 dvb_sp_hf.out
@@ -202,6 +208,7 @@ SPun Gaussian GaussianSPunTest basicGaussian09 dvb_un_sp_b.lo
SPun Jaguar JaguarSPunTest basicJaguar7.0 dvb_un_sp.out
SPun Jaguar JaguarSPunTest basicJaguar8.3 dvb_un_sp_hf.out
SPun Jaguar JaguarSPunTest basicJaguar8.3 dvb_un_sp_ks.out
+SPun Molcas GenericSPunTest basicMolcas8.0 dvb_sp_un.out
SPun Molpro GenericSPunTest basicMolpro2006 dvb_sphf_un.out
SPun Molpro GenericSPunTest basicMolpro2012 dvb_sphf_un.out
SPun NWChem GenericSPunTest basicNWChem6.0 dvb_un_sp_ks.out
@@ -240,6 +247,7 @@ vib Gaussian GaussianIRTest basicGaussian03 dvb_ir.out
vib Gaussian GaussianIRTest basicGaussian09 dvb_ir.out
vib Jaguar JaguarIRTest basicJaguar7.0 dvb_ir.out
vib Jaguar JaguarIRTest basicJaguar8.3 dvb_ir.out
+#vib Molcas GenericIRTest basicMolcas8.0 dvb_ir.out
vib Molpro GenericIRTest basicMolpro2006 dvb_ir.out dvb_ir.log
vib Molpro GenericIRTest basicMolpro2012 dvb_ir.out dvb_ir.log
vib ORCA OrcaIRTest basicORCA2.9 dvb_ir.out
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