Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF

From NWChem

Viewed 2553 times, With a total of 2 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 207
Hi,

TDDFT optimizations can only be performed numerically. We are in the process of developing the analytic excited-state gradients.

The TD-LC-wPBE functional can be used for excited-states. We don't have the M06HF functional enabled for excited-state calculations.

Best,
-Niri

Clicked A Few Times
Threads 8
Posts 18
TDDFT calculation squaraine
Hi,
I'm trying to simulate a TD-DFT of a squaraine
with the level of calculation basis set alrichs pVDZ and functional LCwPBE, I obtain one different HOMO LUMO of 1.893 eV, but the first root calculated is 2.74 eV. I don't understand this.

regards
Marcel

this is my output
argument  1 = squaraine-Br-NH_solv_methanol_TD-30-LCwPBE@opt.nw



======================== echo of input deck ========================
echo

start molecule
memory 18000 mb
scratch_dir /home/marcel/squaraine-Br-NH_solv_methanol_TD-30-LC-wPBE@OPT/tmp

title "squaraine Br-NH opt COSMO solvent methanol TD 30 @ optimized structure basis set alrichs pVDZ"
charge 0

geometry units angstroms print xyz autosym
H -2.15802126 -8.98362911 0.00000000
N -2.06509958 -4.32515948 0.00000000
C -1.05665084 -3.41521108 0.00000000
C 0.27527882 -4.18077455 0.00000000
C -0.20692364 -5.62349320 0.00000000
C -1.60941367 -5.64112852 0.00000000
C 0.50850606 -6.81282840 0.00000000
C -0.21958566 -8.01558891 0.00000000
C -1.62088217 -8.03313536 0.00000000
C -2.33945962 -6.82896651 0.00000000
H 1.60100273 -6.81436251 0.00000000
Br 0.73388069 -9.67640660 0.00000000
H -3.43207217 -6.82716155 0.00000000
H -3.04996954 -4.07059944 0.00000000
C -1.32158907 -2.05189819 0.00000000
H -2.38559305 -1.78176938 0.00000000
H 2.15802126 8.98362911 0.00000000
N 2.06509958 4.32515948 0.00000000
C 1.05665084 3.41521108 0.00000000
C -0.27527882 4.18077455 0.00000000
C 0.20692364 5.62349320 0.00000000
C 1.60941367 5.64112852 0.00000000
C -0.50850606 6.81282840 0.00000000
C 0.21958566 8.01558891 0.00000000
C 1.62088217 8.03313536 0.00000000
C 2.33945962 6.82896651 0.00000000
H -1.60100273 6.81436251 0.00000000
Br -0.73388069 9.67640660 0.00000000
H 3.43207217 6.82716155 0.00000000
H 3.04996954 4.07059944 0.00000000
C 1.32158907 2.05189819 0.00000000
C 0.48013199 0.93381254 0.00000000
H 2.38559305 1.78176938 0.00000000
C -0.92574662 0.47125300 0.00000000
C 0.92574662 -0.47125300 0.00000000
C -0.48013199 -0.93381254 0.00000000
O 2.05062720 -0.97924718 0.00000000
O -2.05062720 0.97924718 0.00000000
C 1.08959190 -3.88145610 -1.27809321
H 1.97908044 -4.53085786 -1.30080383
H 0.49169089 -4.08173653 -2.18046074
H 1.42120672 -2.83490673 -1.28253974
C 1.08959190 -3.88145610 1.27809321
H 1.97908044 -4.53085786 1.30080383
H 1.42120672 -2.83490673 1.28253974
H 0.49169089 -4.08173653 2.18046074
C -1.08959190 3.88145610 -1.27809321
H -1.97908044 4.53085786 -1.30080383
H -0.49169089 4.08173653 -2.18046074
H -1.42120672 2.83490673 -1.28253974
C -1.08959190 3.88145610 1.27809321
H -1.97908044 4.53085786 1.30080383
H -1.42120672 2.83490673 1.28253974
H -0.49169089 4.08173653 2.18046074
end
BASIS "ao basis" PRINT
  1. BASIS SET: (4s,1p) -> [2s,1p]
H S
    13.0107010              0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
H S
     0.12194962             1.0000000
H P
     0.8000000              1.0000000
  1. BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
C S
  1238.4016938              0.0054568832082
186.29004992 0.0406384092110
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
C S
     0.40245147363          1.0000000
C S
     0.13090182668          1.0000000
C P
     9.4680970621           0.038387871728
2.0103545142 0.21117025112
0.54771004707 0.51328172114
C P
     0.15268613795          1.0000000
C D
     0.8000000              1.0000000
  1. BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
N S
  1712.8415853             -0.53934125305E-02
257.64812677 -0.40221581118E-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
N S
     0.58731856571          1.0000000
N S
     0.18764592253          1.0000000
N P
    13.571470233           -0.40072398852E-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
N P
     0.21954348034          1.0000000
N D
     1.0000000              1.0000000
  1. BASIS SET: (7s,4p,1d) -> [3s,2p,1d]
O S
  2266.1767785             -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
O S
     0.80975975668          1.0000000
O S
     0.25530772234          1.0000000
O P
    17.721504317            0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
O P
     0.27641544411          1.0000000
O D
     1.2000000              1.0000000
  1. BASIS SET: (14s,10p,6d) -> [5s,4p,3d]
Br S
113286.3877600              0.14283037779E-02
17009.6263030 0.10950417496E-01
3870.1842567 0.54421006604E-01
1093.0357227 0.19047907695
356.39721797 0.39024642737
123.12539643 0.30814432514
Br S
   236.74084007            -0.11228065671
28.468661070 0.64775962312
11.883443722 0.44235575986
Br S
    21.269633312           -0.22642576323
3.6129226841 0.73823712008
1.6626648969 0.42683868694
Br S
     0.34823793232          1.0000000
Br S
     0.13019031394          1.0000000
Br P
  1560.2801881              0.87166669072E-02
368.47859205 0.66243637420E-01
117.22978849 0.26495610385
42.648909248 0.53839160587
16.087225096 0.36579387888
Br P
     8.6352810058           0.34248787366
3.5613665502 0.57500678213
1.5292626609 0.24330394172
Br P
     0.53064294848          1.0000000
Br P
     0.15702758965          1.0000000
Br D
   104.85518642             0.22650147581D-01
30.281143688 0.13455483230
10.651394267 0.36474454537
3.8699456233 0.49044587056
Br D
     1.3240876762           1.0000000
Br D
     0.3890000              1.0000000
end
driver
maxiter 900
end
dft
xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25
cam 0.11 cam_alpha 0.0 cam_beta 1.0
direct
convergence energy 1d-8
grid fine
maxiter 900
convergence damp 20 lshift .6
end
cosmo
solvent methanol
rsolv  0.5
lineq 1
end
tddft
tda
nroots 80
singlet
notriplet
algorithm 1
maxiter 900
print high
end
task tddft energy
====================================================================


                                        



             Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------


                   Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352

                             Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute

            NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file

                                 ACKNOWLEDGMENT
--------------

           This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.


          Job information
---------------

   hostname        = thor
program = /home/alberto/as_opt/NWCHEM_Al/bin/LINUX64/nwchem
date = Tue Mar 29 10:10:24 2016

   compiled        = gio_mar_03_18:41:16_2016
source = /home/alberto/as_opt/NWCHEM_Al
nwchem branch = Development
nwchem revision = 25716
ga revision = 10496
input = squaraine-Br-NH_solv_methanol_TD-30-LCwPBE@opt.nw
prefix = molecule.
data base = ./molecule.db
status = startup
nproc = 62
time left = -1s



          Memory information
------------------

   heap     =  589823996 doubles =   4500.0 Mbytes
stack = 589824001 doubles = 4500.0 Mbytes
global = 1179648000 doubles = 9000.0 Mbytes (distinct from heap & stack)
total = 2359295997 doubles = 18000.0 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

 0 permanent = .
0 scratch = /home/alberto/squaraine-Br-NH_solv_methanol_TD-30-LC-wPBE@OPT/tmp




                               NWChem Input Module
-------------------


squaraine Br-NH opt COSMO solvent methanol TD 30 @ optimized structure basis set alrichs pVDZ
--------------------------------------------------------------------------------

Scaling coordinates for geometry "geometry" by  1.889725989
(inverse scale = 0.529177249)

C2H symmetry detected

         ------
auto-z
------


                            Geometry "geometry" -> ""
-------------------------

Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

 No.       Tag          Charge          X              Y              Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 -2.19201631 -8.97539482 0.00000000
2 N 7.0000 -2.08145911 -4.31731036 0.00000000
3 C 6.0000 -1.06957269 -3.41118630 0.00000000
4 C 6.0000 0.25944913 -4.18178675 0.00000000
5 C 6.0000 -0.22821176 -5.62266952 0.00000000
6 C 6.0000 -1.63075850 -5.63499512 0.00000000
7 C 6.0000 0.48271019 -6.81470470 0.00000000
8 C 6.0000 -0.24992976 -8.01470015 0.00000000
9 C 6.0000 -1.65128266 -8.02694140 0.00000000
10 C 6.0000 -2.36529618 -6.82006077 0.00000000
11 H 1.0000 1.57519322 -6.82037480 0.00000000
12 Br 35.0000 0.69724218 -9.67911561 0.00000000
13 H 1.0000 -3.45789407 -6.81411937 0.00000000
14 H 1.0000 -3.06535829 -4.05902359 0.00000000
15 C 6.0000 -1.32934774 -2.04688017 0.00000000
16 H 1.0000 -2.39232143 -1.77272516 0.00000000
17 H 1.0000 2.19201631 8.97539482 0.00000000
18 N 7.0000 2.08145911 4.31731036 0.00000000
19 C 6.0000 1.06957269 3.41118630 0.00000000
20 C 6.0000 -0.25944913 4.18178675 0.00000000
21 C 6.0000 0.22821176 5.62266952 0.00000000
22 C 6.0000 1.63075850 5.63499512 0.00000000
23 C 6.0000 -0.48271019 6.81470470 0.00000000
24 C 6.0000 0.24992976 8.01470015 0.00000000
25 C 6.0000 1.65128266 8.02694140 0.00000000
26 C 6.0000 2.36529618 6.82006077 0.00000000
27 H 1.0000 -1.57519322 6.82037480 0.00000000
28 Br 35.0000 -0.69724218 9.67911561 0.00000000
29 H 1.0000 3.45789407 6.81411937 0.00000000
30 H 1.0000 3.06535829 4.05902359 0.00000000
31 C 6.0000 1.32934774 2.04688017 0.00000000
32 C 6.0000 0.48366381 0.93198815 0.00000000
33 H 1.0000 2.39232143 1.77272516 0.00000000
34 C 6.0000 -0.92395590 0.47475434 0.00000000
35 C 6.0000 0.92395590 -0.47475434 0.00000000
36 C 6.0000 -0.48366381 -0.93198815 0.00000000
37 O 8.0000 2.04690524 -0.98700349 0.00000000
38 O 8.0000 -2.04690524 0.98700349 0.00000000
39 C 6.0000 1.07488955 -3.88555330 -1.27809321
40 H 1.0000 1.96191319 -4.53831786 -1.30080383
41 H 1.0000 0.47623460 -4.08356874 -2.18046074
42 H 1.0000 1.41046405 -2.84026686 -1.28253974
43 C 6.0000 1.07488955 -3.88555330 1.27809321
44 H 1.0000 1.96191319 -4.53831786 1.30080383
45 H 1.0000 1.41046405 -2.84026686 1.28253974
46 H 1.0000 0.47623460 -4.08356874 2.18046074
47 C 6.0000 -1.07488955 3.88555330 -1.27809321
48 H 1.0000 -1.96191319 4.53831786 -1.30080383
49 H 1.0000 -0.47623460 4.08356874 -2.18046074
50 H 1.0000 -1.41046405 2.84026686 -1.28253974
51 C 6.0000 -1.07488955 3.88555330 1.27809321
52 H 1.0000 -1.96191319 4.53831786 1.30080383
53 H 1.0000 -1.41046405 2.84026686 1.28253974
54 H 1.0000 -0.47623460 4.08356874 2.18046074

     Atomic Mass 
-----------

     H                  1.007825
N 14.003070
C 12.000000
Br 79.916500
O 15.994910


Effective nuclear repulsion energy (a.u.)    3708.5775684516

           Nuclear Dipole moment (a.u.) 
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000

     Symmetry information
--------------------

Group name             C2h       
Group number 21
Group order 4
No. of unique centers 23

     Symmetry unique atoms

    1    2    3    4    5    6    7    8    9   10   11   12   13   14   15
16 32 34 37 39 40 41 42



                               Z-matrix (autoz)
--------

Units are Angstrom for bonds and degrees for angles

     Type          Name      I     J     K     L     M      Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 9 1.09177
2 Stretch 2 3 1.35830
3 Stretch 2 6 1.39263
4 Stretch 2 14 1.01724
5 Stretch 3 4 1.53627
6 Stretch 3 15 1.38882
7 Stretch 4 5 1.52117
8 Stretch 4 39 1.54474
9 Stretch 4 43 1.54474
10 Stretch 5 6 1.40260
11 Stretch 5 7 1.38793
12 Stretch 6 10 1.39425
13 Stretch 7 8 1.40597
14 Stretch 7 11 1.09250
15 Stretch 8 9 1.40141
16 Stretch 8 12 1.91505
17 Stretch 9 10 1.40228
18 Stretch 10 13 1.09261
19 Stretch 15 16 1.09776
20 Stretch 15 36 1.39934
21 Stretch 17 25 1.09177
22 Stretch 18 19 1.35830
23 Stretch 18 22 1.39263
24 Stretch 18 30 1.01724
25 Stretch 19 20 1.53627
26 Stretch 19 31 1.38882
27 Stretch 20 21 1.52117
28 Stretch 20 47 1.54474
29 Stretch 20 51 1.54474
30 Stretch 21 22 1.40260
31 Stretch 21 23 1.38793
32 Stretch 22 26 1.39425
33 Stretch 23 24 1.40597
34 Stretch 23 27 1.09250
35 Stretch 24 25 1.40141
36 Stretch 24 28 1.91505
37 Stretch 25 26 1.40228
38 Stretch 26 29 1.09261
39 Stretch 31 32 1.39934
40 Stretch 31 33 1.09776
41 Stretch 32 34 1.48002
42 Stretch 32 35 1.47404
43 Stretch 34 36 1.47404
44 Stretch 34 38 1.23427
45 Stretch 35 36 1.48002
46 Stretch 35 37 1.23427
47 Stretch 39 40 1.10156
48 Stretch 39 41 1.10085
49 Stretch 39 42 1.09784
50 Stretch 43 44 1.10156
51 Stretch 43 45 1.09784
52 Stretch 43 46 1.10085
53 Stretch 47 48 1.10156
54 Stretch 47 49 1.10085
55 Stretch 47 50 1.09784
56 Stretch 51 52 1.10156
57 Stretch 51 53 1.09784
58 Stretch 51 54 1.10085
59 Bend 1 9 8 120.18888
60 Bend 1 9 10 119.70224
61 Bend 2 3 4 108.04995
62 Bend 2 3 15 121.06327
63 Bend 2 6 5 108.37923
64 Bend 2 6 10 129.32545
65 Bend 3 2 6 112.96108
66 Bend 3 2 14 123.44717
67 Bend 3 4 5 101.40806
68 Bend 3 4 39 111.12948
69 Bend 3 4 43 111.12948
70 Bend 3 15 16 115.24271
71 Bend 3 15 36 132.03789
72 Bend 4 3 15 130.88678
73 Bend 4 5 6 109.20168
74 Bend 4 5 7 130.49025
75 Bend 4 39 40 109.17736
76 Bend 4 39 41 110.89433
77 Bend 4 39 42 110.32207
78 Bend 4 43 44 109.17736
79 Bend 4 43 45 110.32207
80 Bend 4 43 46 110.89433
81 Bend 5 4 39 110.54101
82 Bend 5 4 43 110.54101
83 Bend 5 6 10 122.29533
84 Bend 5 7 8 117.78288
85 Bend 5 7 11 121.10894
86 Bend 6 2 14 123.59175
87 Bend 6 5 7 120.30807
88 Bend 6 10 9 117.59881
89 Bend 6 10 13 121.48026
90 Bend 7 8 9 121.90603
91 Bend 7 8 12 118.95146
92 Bend 8 7 11 121.10818
93 Bend 8 9 10 120.10888
94 Bend 9 8 12 119.14250
95 Bend 9 10 13 120.92093
96 Bend 15 36 34 125.43899
97 Bend 15 36 35 145.17680
98 Bend 16 15 36 112.71940
99 Bend 17 25 24 120.18888
100 Bend 17 25 26 119.70224
101 Bend 18 19 20 108.04995
102 Bend 18 19 31 121.06327
103 Bend 18 22 21 108.37923
104 Bend 18 22 26 129.32545
105 Bend 19 18 22 112.96108
106 Bend 19 18 30 123.44717
107 Bend 19 20 21 101.40806
108 Bend 19 20 47 111.12948
109 Bend 19 20 51 111.12948
110 Bend 19 31 32 132.03789
111 Bend 19 31 33 115.24271
112 Bend 20 19 31 130.88678
113 Bend 20 21 22 109.20168
114 Bend 20 21 23 130.49025
115 Bend 20 47 48 109.17736
116 Bend 20 47 49 110.89433
117 Bend 20 47 50 110.32207
118 Bend 20 51 52 109.17736
119 Bend 20 51 53 110.32207
120 Bend 20 51 54 110.89433
121 Bend 21 20 47 110.54101
122 Bend 21 20 51 110.54101
123 Bend 21 22 26 122.29533
124 Bend 21 23 24 117.78288
125 Bend 21 23 27 121.10894
126 Bend 22 18 30 123.59175
127 Bend 22 21 23 120.30807
128 Bend 22 26 25 117.59881
129 Bend 22 26 29 121.48026
130 Bend 23 24 25 121.90603
131 Bend 23 24 28 118.95146
132 Bend 24 23 27 121.10818
133 Bend 24 25 26 120.10888
134 Bend 25 24 28 119.14250
135 Bend 25 26 29 120.92093
136 Bend 31 32 34 145.17680
137 Bend 31 32 35 125.43899
138 Bend 32 31 33 112.71940
139 Bend 32 34 36 90.61579
140 Bend 32 34 38 137.48400
141 Bend 32 35 36 90.61579
142 Bend 32 35 37 131.90021
143 Bend 34 32 35 89.38421
144 Bend 34 36 35 89.38421
145 Bend 36 34 38 131.90021
146 Bend 36 35 37 137.48400
147 Bend 39 4 43 111.66196
148 Bend 40 39 41 108.32531
149 Bend 40 39 42 108.54173
150 Bend 41 39 42 109.52212
151 Bend 44 43 45 108.54173
152 Bend 44 43 46 108.32531
153 Bend 45 43 46 109.52212
154 Bend 47 20 51 111.66196
155 Bend 48 47 49 108.32531
156 Bend 48 47 50 108.54173
157 Bend 49 47 50 109.52212
158 Bend 52 51 53 108.54173
159 Bend 52 51 54 108.32531
160 Bend 53 51 54 109.52212
161 Torsion 1 9 8 7 180.00000
162 Torsion 1 9 8 12 0.00000
163 Torsion 1 9 10 6 180.00000
164 Torsion 1 9 10 13 0.00000
165 Torsion 2 3 4 5 -0.00000
166 Torsion 2 3 4 39 117.49881
167 Torsion 2 3 4 43 -117.49881
168 Torsion 2 3 15 16 0.00000
169 Torsion 2 3 15 36 180.00000
170 Torsion 2 6 5 4 0.00000
171 Torsion 2 6 5 7 180.00000
172 Torsion 2 6 10 9 180.00000
173 Torsion 2 6 10 13 0.00000
174 Torsion 3 2 6 5 0.00000
175 Torsion 3 2 6 10 180.00000
176 Torsion 3 4 5 6 0.00000
177 Torsion 3 4 5 7 180.00000
178 Torsion 3 4 39 40 -173.55853
179 Torsion 3 4 39 41 -54.27798
180 Torsion 3 4 39 42 67.24333
181 Torsion 3 4 43 44 173.55853
182 Torsion 3 4 43 45 -67.24333
183 Torsion 3 4 43 46 54.27798
184 Torsion 3 15 36 34 180.00000
185 Torsion 3 15 36 35 0.00000
186 Torsion 4 3 2 6 0.00000
187 Torsion 4 3 2 14 180.00000
188 Torsion 4 3 15 16 180.00000
189 Torsion 4 3 15 36 0.00000
190 Torsion 4 5 6 10 180.00000
191 Torsion 4 5 7 8 180.00000
192 Torsion 4 5 7 11 0.00000
193 Torsion 5 4 3 15 180.00000
194 Torsion 5 4 39 40 -61.76544
195 Torsion 5 4 39 41 57.51510
196 Torsion 5 4 39 42 179.03642
197 Torsion 5 4 43 44 61.76544
198 Torsion 5 4 43 45 -179.03642
199 Torsion 5 4 43 46 -57.51510
200 Torsion 5 6 2 14 180.00000
201 Torsion 5 6 10 9 0.00000
202 Torsion 5 6 10 13 180.00000
203 Torsion 5 7 8 9 0.00000
204 Torsion 5 7 8 12 180.00000
205 Torsion 6 2 3 15 180.00000
206 Torsion 6 5 4 39 -117.92517
207 Torsion 6 5 4 43 117.92517
208 Torsion 6 5 7 8 -0.00000
209 Torsion 6 5 7 11 180.00000
210 Torsion 6 10 9 8 0.00000
211 Torsion 7 5 4 39 62.07483
212 Torsion 7 5 4 43 -62.07483
213 Torsion 7 5 6 10 0.00000
214 Torsion 7 8 9 10 0.00000
215 Torsion 8 9 10 13 180.00000
216 Torsion 9 8 7 11 180.00000
217 Torsion 10 6 2 14 0.00000
218 Torsion 10 9 8 12 180.00000
219 Torsion 11 7 8 12 0.00000
220 Torsion 14 2 3 15 0.00000
221 Torsion 15 3 4 39 -62.50119
222 Torsion 15 3 4 43 62.50119
223 Torsion 15 36 34 32 180.00000
224 Torsion 15 36 34 38 0.00000
225 Torsion 15 36 35 32 180.00000
226 Torsion 15 36 35 37 0.00000
227 Torsion 16 15 36 34 0.00000
228 Torsion 16 15 36 35 180.00000
229 Torsion 17 25 24 23 180.00000
230 Torsion 17 25 24 28 0.00000
231 Torsion 17 25 26 22 180.00000
232 Torsion 17 25 26 29 0.00000
233 Torsion 18 19 20 21 -0.00000
234 Torsion 18 19 20 47 117.49881
235 Torsion 18 19 20 51 -117.49881
236 Torsion 18 19 31 32 180.00000
237 Torsion 18 19 31 33 0.00000
238 Torsion 18 22 21 20 0.00000
239 Torsion 18 22 21 23 180.00000
240 Torsion 18 22 26 25 180.00000
241 Torsion 18 22 26 29 0.00000
242 Torsion 19 18 22 21 0.00000
243 Torsion 19 18 22 26 180.00000
244 Torsion 19 20 21 22 0.00000
245 Torsion 19 20 21 23 180.00000
246 Torsion 19 20 47 48 -173.55853
247 Torsion 19 20 47 49 -54.27798
248 Torsion 19 20 47 50 67.24333
249 Torsion 19 20 51 52 173.55853
250 Torsion 19 20 51 53 -67.24333
251 Torsion 19 20 51 54 54.27798
252 Torsion 19 31 32 34 0.00000
253 Torsion 19 31 32 35 180.00000
254 Torsion 20 19 18 22 0.00000
255 Torsion 20 19 18 30 180.00000
256 Torsion 20 19 31 32 -0.00000
257 Torsion 20 19 31 33 180.00000
258 Torsion 20 21 22 26 180.00000
259 Torsion 20 21 23 24 180.00000
260 Torsion 20 21 23 27 0.00000
261 Torsion 21 20 19 31 180.00000
262 Torsion 21 20 47 48 -61.76544
263 Torsion 21 20 47 49 57.51510
264 Torsion 21 20 47 50 179.03642
265 Torsion 21 20 51 52 61.76544
266 Torsion 21 20 51 53 -179.03642
267 Torsion 21 20 51 54 -57.51510
268 Torsion 21 22 18 30 180.00000
269 Torsion 21 22 26 25 0.00000
270 Torsion 21 22 26 29 180.00000
271 Torsion 21 23 24 25 0.00000
272 Torsion 21 23 24 28 180.00000
273 Torsion 22 18 19 31 180.00000
274 Torsion 22 21 20 47 -117.92517
275 Torsion 22 21 20 51 117.92517
276 Torsion 22 21 23 24 -0.00000
277 Torsion 22 21 23 27 180.00000
278 Torsion 22 26 25 24 0.00000
279 Torsion 23 21 20 47 62.07483
280 Torsion 23 21 20 51 -62.07483
281 Torsion 23 21 22 26 0.00000
282 Torsion 23 24 25 26 0.00000
283 Torsion 24 25 26 29 180.00000
284 Torsion 25 24 23 27 180.00000
285 Torsion 26 22 18 30 0.00000
286 Torsion 26 25 24 28 180.00000
287 Torsion 27 23 24 28 0.00000
288 Torsion 30 18 19 31 0.00000
289 Torsion 31 19 20 47 -62.50119
290 Torsion 31 19 20 51 62.50119
291 Torsion 31 32 34 36 180.00000
292 Torsion 31 32 34 38 0.00000
293 Torsion 31 32 35 36 180.00000
294 Torsion 31 32 35 37 0.00000
295 Torsion 32 34 36 35 0.00000
296 Torsion 32 35 36 34 0.00000
297 Torsion 33 31 32 34 180.00000
298 Torsion 33 31 32 35 0.00000
299 Torsion 34 32 35 36 -0.00000
300 Torsion 34 32 35 37 180.00000
301 Torsion 34 36 35 37 180.00000
302 Torsion 35 32 34 36 0.00000
303 Torsion 35 32 34 38 180.00000
304 Torsion 35 36 34 38 180.00000
305 Torsion 39 4 43 44 -61.73870
306 Torsion 39 4 43 45 57.45945
307 Torsion 39 4 43 46 178.98076
308 Torsion 40 39 4 43 61.73870
309 Torsion 41 39 4 43 -178.98076
310 Torsion 42 39 4 43 -57.45945
311 Torsion 47 20 51 52 -61.73870
312 Torsion 47 20 51 53 57.45945
313 Torsion 47 20 51 54 178.98076
314 Torsion 48 47 20 51 61.73870
315 Torsion 49 47 20 51 -178.98076
316 Torsion 50 47 20 51 -57.45945


           XYZ format geometry
-------------------
54
geometry
H -2.19201631 -8.97539482 0.00000000
N -2.08145911 -4.31731036 0.00000000
C -1.06957269 -3.41118630 0.00000000
C 0.25944913 -4.18178675 0.00000000
C -0.22821176 -5.62266952 0.00000000
C -1.63075850 -5.63499512 0.00000000
C 0.48271019 -6.81470470 0.00000000
C -0.24992976 -8.01470015 0.00000000
C -1.65128266 -8.02694140 0.00000000
C -2.36529618 -6.82006077 0.00000000
H 1.57519322 -6.82037480 0.00000000
Br 0.69724218 -9.67911561 0.00000000
H -3.45789407 -6.81411937 0.00000000
H -3.06535829 -4.05902359 0.00000000
C -1.32934774 -2.04688017 0.00000000
H -2.39232143 -1.77272516 0.00000000
H 2.19201631 8.97539482 0.00000000
N 2.08145911 4.31731036 0.00000000
C 1.06957269 3.41118630 0.00000000
C -0.25944913 4.18178675 0.00000000
C 0.22821176 5.62266952 0.00000000
C 1.63075850 5.63499512 0.00000000
C -0.48271019 6.81470470 0.00000000
C 0.24992976 8.01470015 0.00000000
C 1.65128266 8.02694140 0.00000000
C 2.36529618 6.82006077 0.00000000
H -1.57519322 6.82037480 0.00000000
Br -0.69724218 9.67911561 0.00000000
H 3.45789407 6.81411937 0.00000000
H 3.06535829 4.05902359 0.00000000
C 1.32934774 2.04688017 0.00000000
C 0.48366381 0.93198815 0.00000000
H 2.39232143 1.77272516 0.00000000
C -0.92395590 0.47475434 0.00000000
C 0.92395590 -0.47475434 0.00000000
C -0.48366381 -0.93198815 0.00000000
O 2.04690524 -0.98700349 0.00000000
O -2.04690524 0.98700349 0.00000000
C 1.07488955 -3.88555330 -1.27809321
H 1.96191319 -4.53831786 -1.30080383
H 0.47623460 -4.08356874 -2.18046074
H 1.41046405 -2.84026686 -1.28253974
C 1.07488955 -3.88555330 1.27809321
H 1.96191319 -4.53831786 1.30080383
H 1.41046405 -2.84026686 1.28253974
H 0.47623460 -4.08356874 2.18046074
C -1.07488955 3.88555330 -1.27809321
H -1.96191319 4.53831786 -1.30080383
H -0.47623460 4.08356874 -2.18046074
H -1.41046405 2.84026686 -1.28253974
C -1.07488955 3.88555330 1.27809321
H -1.96191319 4.53831786 1.30080383
H -1.41046405 2.84026686 1.28253974
H -0.47623460 4.08356874 2.18046074

==============================================================================
                               internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 C | 2 N | 2.56681 | 1.35830
4 C | 3 C | 2.90313 | 1.53627
5 C | 4 C | 2.87459 | 1.52117
6 C | 2 N | 2.63169 | 1.39263
6 C | 5 C | 2.65053 | 1.40260
7 C | 5 C | 2.62281 | 1.38793
8 C | 7 C | 2.65690 | 1.40597
9 C | 1 H | 2.06314 | 1.09177
9 C | 8 C | 2.64827 | 1.40141
10 C | 6 C | 2.63475 | 1.39425
10 C | 9 C | 2.64992 | 1.40228
11 H | 7 C | 2.06452 | 1.09250
12 Br | 8 C | 3.61892 | 1.91505
13 H | 10 C | 2.06474 | 1.09261
14 H | 2 N | 1.92230 | 1.01724
15 C | 3 C | 2.62448 | 1.38882
16 H | 15 C | 2.07446 | 1.09776
19 C | 18 N | 2.56681 | 1.35830
20 C | 19 C | 2.90313 | 1.53627
21 C | 20 C | 2.87459 | 1.52117
22 C | 18 N | 2.63169 | 1.39263
22 C | 21 C | 2.65053 | 1.40260
23 C | 21 C | 2.62281 | 1.38793
24 C | 23 C | 2.65690 | 1.40597
25 C | 17 H | 2.06314 | 1.09177
25 C | 24 C | 2.64827 | 1.40141
26 C | 22 C | 2.63475 | 1.39425
26 C | 25 C | 2.64992 | 1.40228
27 H | 23 C | 2.06452 | 1.09250
28 Br | 24 C | 3.61892 | 1.91505
29 H | 26 C | 2.06474 | 1.09261
30 H | 18 N | 1.92230 | 1.01724
31 C | 19 C | 2.62448 | 1.38882
32 C | 31 C | 2.64438 | 1.39934
33 H | 31 C | 2.07446 | 1.09776
34 C | 32 C | 2.79683 | 1.48002
35 C | 32 C | 2.78552 | 1.47404
36 C | 15 C | 2.64438 | 1.39934
36 C | 34 C | 2.78552 | 1.47404
36 C | 35 C | 2.79683 | 1.48002
37 O | 35 C | 2.33243 | 1.23427
38 O | 34 C | 2.33243 | 1.23427
39 C | 4 C | 2.91913 | 1.54474
40 H | 39 C | 2.08164 | 1.10156
41 H | 39 C | 2.08030 | 1.10085
42 H | 39 C | 2.07462 | 1.09784
43 C | 4 C | 2.91913 | 1.54474
44 H | 43 C | 2.08164 | 1.10156
45 H | 43 C | 2.07462 | 1.09784
46 H | 43 C | 2.08030 | 1.10085
47 C | 20 C | 2.91913 | 1.54474
48 H | 47 C | 2.08164 | 1.10156
49 H | 47 C | 2.08030 | 1.10085
50 H | 47 C | 2.07462 | 1.09784
51 C | 20 C | 2.91913 | 1.54474
52 H | 51 C | 2.08164 | 1.10156
53 H | 51 C | 2.07462 | 1.09784
54 H | 51 C | 2.08030 | 1.10085
------------------------------------------------------------------------------
number of included internuclear distances: 58
==============================================================================



==============================================================================
                                internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
3 C | 2 N | 6 C | 112.96
3 C | 2 N | 14 H | 123.45
6 C | 2 N | 14 H | 123.59
2 N | 3 C | 4 C | 108.05
2 N | 3 C | 15 C | 121.06
4 C | 3 C | 15 C | 130.89
3 C | 4 C | 5 C | 101.41
3 C | 4 C | 39 C | 111.13
3 C | 4 C | 43 C | 111.13
5 C | 4 C | 39 C | 110.54
5 C | 4 C | 43 C | 110.54
39 C | 4 C | 43 C | 111.66
4 C | 5 C | 6 C | 109.20
4 C | 5 C | 7 C | 130.49
6 C | 5 C | 7 C | 120.31
2 N | 6 C | 5 C | 108.38
2 N | 6 C | 10 C | 129.33
5 C | 6 C | 10 C | 122.30
5 C | 7 C | 8 C | 117.78
5 C | 7 C | 11 H | 121.11
8 C | 7 C | 11 H | 121.11
7 C | 8 C | 9 C | 121.91
7 C | 8 C | 12 Br | 118.95
9 C | 8 C | 12 Br | 119.14
1 H | 9 C | 8 C | 120.19
1 H | 9 C | 10 C | 119.70
8 C | 9 C | 10 C | 120.11
6 C | 10 C | 9 C | 117.60
6 C | 10 C | 13 H | 121.48
9 C | 10 C | 13 H | 120.92
3 C | 15 C | 16 H | 115.24
3 C | 15 C | 36 C | 132.04
16 H | 15 C | 36 C | 112.72
19 C | 18 N | 22 C | 112.96
19 C | 18 N | 30 H | 123.45
22 C | 18 N | 30 H | 123.59
18 N | 19 C | 20 C | 108.05
18 N | 19 C | 31 C | 121.06
20 C | 19 C | 31 C | 130.89
19 C | 20 C | 21 C | 101.41
19 C | 20 C | 47 C | 111.13
19 C | 20 C | 51 C | 111.13
21 C | 20 C | 47 C | 110.54
21 C | 20 C | 51 C | 110.54
47 C | 20 C | 51 C | 111.66
20 C | 21 C | 22 C | 109.20
20 C | 21 C | 23 C | 130.49
22 C | 21 C | 23 C | 120.31
18 N | 22 C | 21 C | 108.38
18 N | 22 C | 26 C | 129.33
21 C | 22 C | 26 C | 122.30
21 C | 23 C | 24 C | 117.78
21 C | 23 C | 27 H | 121.11
24 C | 23 C | 27 H | 121.11
23 C | 24 C | 25 C | 121.91
23 C | 24 C | 28 Br | 118.95
25 C | 24 C | 28 Br | 119.14
17 H | 25 C | 24 C | 120.19
17 H | 25 C | 26 C | 119.70
24 C | 25 C | 26 C | 120.11
22 C | 26 C | 25 C | 117.60
22 C | 26 C | 29 H | 121.48
25 C | 26 C | 29 H | 120.92
19 C | 31 C | 32 C | 132.04
19 C | 31 C | 33 H | 115.24
32 C | 31 C | 33 H | 112.72
31 C | 32 C | 34 C | 145.18
31 C | 32 C | 35 C | 125.44
34 C | 32 C | 35 C | 89.38
32 C | 34 C | 36 C | 90.62
32 C | 34 C | 38 O | 137.48
36 C | 34 C | 38 O | 131.90
32 C | 35 C | 36 C | 90.62
32 C | 35 C | 37 O | 131.90
36 C | 35 C | 37 O | 137.48
15 C | 36 C | 34 C | 125.44
15 C | 36 C | 35 C | 145.18
34 C | 36 C | 35 C | 89.38
4 C | 39 C | 40 H | 109.18
4 C | 39 C | 41 H | 110.89
4 C | 39 C | 42 H | 110.32
40 H | 39 C | 41 H | 108.33
40 H | 39 C | 42 H | 108.54
41 H | 39 C | 42 H | 109.52
4 C | 43 C | 44 H | 109.18
4 C | 43 C | 45 H | 110.32
4 C | 43 C | 46 H | 110.89
44 H | 43 C | 45 H | 108.54
44 H | 43 C | 46 H | 108.33
45 H | 43 C | 46 H | 109.52
20 C | 47 C | 48 H | 109.18
20 C | 47 C | 49 H | 110.89
20 C | 47 C | 50 H | 110.32
48 H | 47 C | 49 H | 108.33
48 H | 47 C | 50 H | 108.54
49 H | 47 C | 50 H | 109.52
20 C | 51 C | 52 H | 109.18
20 C | 51 C | 53 H | 110.32
20 C | 51 C | 54 H | 110.89
52 H | 51 C | 53 H | 108.54
52 H | 51 C | 54 H | 108.33
53 H | 51 C | 54 H | 109.52
------------------------------------------------------------------------------
number of included internuclear angles: 102
==============================================================================



                     Basis "ao basis" -> "" (cartesian)
-----
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.30107010E+01 0.019682
1 S 1.96225720E+00 0.137965
1 S 4.44537960E-01 0.478319

 2 S  1.21949620E-01  1.000000

 3 P  8.00000000E-01  1.000000

 C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.23840169E+03 0.005457
1 S 1.86290050E+02 0.040638
1 S 4.22511763E+01 0.180256
1 S 1.16765579E+01 0.463151
1 S 3.59305065E+00 0.440872

 2 S  4.02451474E-01  1.000000

 3 S  1.30901827E-01  1.000000

 4 P  9.46809706E+00  0.038388
4 P 2.01035451E+00 0.211170
4 P 5.47710047E-01 0.513282

 5 P  1.52686138E-01  1.000000

 6 D  8.00000000E-01  1.000000

 N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.71284159E+03 -0.005393
1 S 2.57648127E+02 -0.040222
1 S 5.84582459E+01 -0.179311
1 S 1.61983679E+01 -0.463763
1 S 5.00526008E+00 -0.441714

 2 S  5.87318566E-01  1.000000

 3 S  1.87645923E-01  1.000000

 4 P  1.35714702E+01 -0.040072
4 P 2.92573729E+00 -0.218070
4 P 7.99277508E-01 -0.512945

 5 P  2.19543480E-01  1.000000

 6 D  1.00000000E+00  1.000000

 O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 2.26617678E+03 -0.005343
1 S 3.40870102E+02 -0.039890
1 S 7.73631352E+01 -0.178539
1 S 2.14796449E+01 -0.464277
1 S 6.65894331E+00 -0.443097

 2 S  8.09759757E-01  1.000000

 3 S  2.55307722E-01  1.000000

 4 P  1.77215043E+01  0.043395
4 P 3.86355054E+00 0.230941
4 P 1.04809209E+00 0.513753

 5 P  2.76415444E-01  1.000000

 6 D  1.20000000E+00  1.000000

 Br (Bromine)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.13286388E+05 0.001428
1 S 1.70096263E+04 0.010950
1 S 3.87018426E+03 0.054421
1 S 1.09303572E+03 0.190479
1 S 3.56397218E+02 0.390246
1 S 1.23125396E+02 0.308144

 2 S  2.36740840E+02 -0.112281
2 S 2.84686611E+01 0.647760
2 S 1.18834437E+01 0.442356

 3 S  2.12696333E+01 -0.226426
3 S 3.61292268E+00 0.738237
3 S 1.66266490E+00 0.426839

 4 S  3.48237932E-01  1.000000

 5 S  1.30190314E-01  1.000000

 6 P  1.56028019E+03  0.008717
6 P 3.68478592E+02 0.066244
6 P 1.17229788E+02 0.264956
6 P 4.26489092E+01 0.538392
6 P 1.60872251E+01 0.365794

 7 P  8.63528101E+00  0.342488
7 P 3.56136655E+00 0.575007
7 P 1.52926266E+00 0.243304

 8 P  5.30642948E-01  1.000000

 9 P  1.57027590E-01  1.000000

10 D  1.04855186E+02  0.022650
10 D 3.02811437E+01 0.134555
10 D 1.06513943E+01 0.364745
10 D 3.86994562E+00 0.490446

11 D  1.32408768E+00  1.000000

12 D  3.89000000E-01  1.000000



Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H user specified 3 5 2s1p
C user specified 6 15 3s2p1d
N user specified 6 15 3s2p1d
O user specified 6 15 3s2p1d
Br user specified 12 35 5s4p3d


 pbe96 is a nonlocal functional; adding pw91lda local functional. 
Keyword RSOLV is obsolete and ignored (see York, Karplus, doi:10.1021/jp992097l)

                                NWChem DFT Module
-----------------


squaraine Br-NH opt COSMO solvent methanol TD 30 @ optimized structure basis set alrichs pVDZ




Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H user specified 3 5 2s1p
C user specified 6 15 3s2p1d
N user specified 6 15 3s2p1d
O user specified 6 15 3s2p1d
Br user specified 12 35 5s4p3d


     Symmetry analysis of basis
--------------------------

       ag        218
au 97
bg 97
bu 218


solvent parameters
solvname_short: methanol
solvname_long: methanol
dielec: 32.6130
dielecinf: 1.7657

         ---------------
-cosmo- solvent
---------------
dielectric constant -eps- = 32.61
charge screening approach = 2
screen = (eps-1)/(eps ) = 0.96934
-lineq- algorithm = 1
-bem- low level = 2
-bem- high level = 2
-bem- from -octahedral-
solvent radius (ang.) = 0.500
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 1.000 1.300
2 7.000 1.830
3 6.000 2.000
4 6.000 2.000
5 6.000 2.000
6 6.000 2.000
7 6.000 2.000
8 6.000 2.000
9 6.000 2.000
10 6.000 2.000
11 1.000 1.300
12 35.000 2.160
13 1.000 1.300
14 1.000 1.300
15 6.000 2.000
16 1.000 1.300
17 1.000 1.300
18 7.000 1.830
19 6.000 2.000
20 6.000 2.000
21 6.000 2.000
22 6.000 2.000
23 6.000 2.000
24 6.000 2.000
25 6.000 2.000
26 6.000 2.000
27 1.000 1.300
28 35.000 2.160
29 1.000 1.300
30 1.000 1.300
31 6.000 2.000
32 6.000 2.000
33 1.000 1.300
34 6.000 2.000
35 6.000 2.000
36 6.000 2.000
37 8.000 1.720
38 8.000 1.720
39 6.000 2.000
40 1.000 1.300
41 1.000 1.300
42 1.000 1.300
43 6.000 2.000
44 1.000 1.300
45 1.000 1.300
46 1.000 1.300
47 6.000 2.000
48 1.000 1.300
49 1.000 1.300
50 1.000 1.300
51 6.000 2.000
52 1.000 1.300
53 1.000 1.300
54 1.000 1.300

solvent accessible surface
--------------------------

---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.14231019 -16.96103686 0.00000000 1.300
2 -3.93338738 -8.15853359 0.00000000 1.830
3 -2.02119930 -6.44620741 0.00000000 2.000
4 0.49028777 -7.90243110 0.00000000 2.000
5 -0.43125770 -10.62530472 0.00000000 2.000
6 -3.08168673 -10.64859673 0.00000000 2.000
7 0.91218999 -12.87792457 0.00000000 2.000
8 -0.47229877 -15.14558717 0.00000000 2.000
9 -3.12047176 -15.16871978 0.00000000 2.000
10 -4.46976166 -12.88804608 0.00000000 2.000
11 2.97668357 -12.88863952 0.00000000 1.300
12 1.31759666 -18.29087631 0.00000000 2.160
13 -6.53447228 -12.87681847 0.00000000 1.300
14 -5.79268723 -7.67044238 0.00000000 1.300
15 -2.51210298 -3.86804265 0.00000000 2.000
16 -4.52083199 -3.34996480 0.00000000 1.300
17 4.14231019 16.96103686 0.00000000 1.300
18 3.93338738 8.15853359 0.00000000 1.830
19 2.02119930 6.44620741 0.00000000 2.000
20 -0.49028777 7.90243110 0.00000000 2.000
21 0.43125770 10.62530472 0.00000000 2.000
22 3.08168673 10.64859673 0.00000000 2.000
23 -0.91218999 12.87792457 0.00000000 2.000
24 0.47229877 15.14558717 0.00000000 2.000
25 3.12047176 15.16871978 0.00000000 2.000
26 4.46976166 12.88804608 0.00000000 2.000
27 -2.97668357 12.88863952 0.00000000 1.300
28 -1.31759666 18.29087631 0.00000000 2.160
29 6.53447228 12.87681847 0.00000000 1.300
30 5.79268723 7.67044238 0.00000000 1.300
31 2.51210298 3.86804265 0.00000000 2.000
32 0.91399207 1.76120223 0.00000000 2.000
33 4.52083199 3.34996480 0.00000000 1.300
34 -1.74602348 0.89715562 0.00000000 2.000
35 1.74602348 -0.89715562 0.00000000 2.000
36 -0.91399207 -1.76120223 0.00000000 2.000
37 3.86809003 -1.86516615 0.00000000 1.720
38 -3.86809003 1.86516615 0.00000000 1.720
39 2.03124671 -7.34263105 -2.41524595 2.000
40 3.70747834 -8.57617720 -2.45816280 1.300
41 0.89995289 -7.71682597 -4.12047333 1.300
42 2.66539058 -5.36732611 -2.42364868 1.300
43 2.03124671 -7.34263105 2.41524595 2.000
44 3.70747834 -8.57617720 2.45816280 1.300
45 2.66539058 -5.36732611 2.42364868 1.300
46 0.89995289 -7.71682597 4.12047333 1.300
47 -2.03124671 7.34263105 -2.41524595 2.000
48 -3.70747834 8.57617720 -2.45816280 1.300
49 -0.89995289 7.71682597 -4.12047333 1.300
50 -2.66539058 5.36732611 -2.42364868 1.300
51 -2.03124671 7.34263105 2.41524595 2.000
52 -3.70747834 8.57617720 2.45816280 1.300
53 -2.66539058 5.36732611 2.42364868 1.300
54 -0.89995289 7.71682597 4.12047333 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 16, 0 ) 0
2 ( 14, 0 ) 0
3 ( 10, 0 ) 0
4 ( 0, 0 ) 0
5 ( 6, 0 ) 0
6 ( 10, 0 ) 0
7 ( 12, 0 ) 0
8 ( 8, 0 ) 0
9 ( 12, 0 ) 0
10 ( 12, 0 ) 0
11 ( 16, 0 ) 0
12 ( 24, 0 ) 0
13 ( 16, 0 ) 0
14 ( 16, 0 ) 0
15 ( 14, 0 ) 0
16 ( 14, 0 ) 0
17 ( 16, 0 ) 0
18 ( 14, 0 ) 0
19 ( 10, 0 ) 0
20 ( 0, 0 ) 0
21 ( 6, 0 ) 0
22 ( 10, 0 ) 0
23 ( 12, 0 ) 0
24 ( 8, 0 ) 0
25 ( 12, 0 ) 0
26 ( 12, 0 ) 0
27 ( 16, 0 ) 0
28 ( 24, 0 ) 0
29 ( 16, 0 ) 0
30 ( 16, 0 ) 0
31 ( 14, 0 ) 0
32 ( 8, 0 ) 0
33 ( 14, 0 ) 0
34 ( 10, 0 ) 0
35 ( 10, 0 ) 0
36 ( 8, 0 ) 0
37 ( 18, 0 ) 0
38 ( 18, 0 ) 0
39 ( 15, 0 ) 0
40 ( 15, 0 ) 0
41 ( 15, 0 ) 0
42 ( 10, 0 ) 0
43 ( 15, 0 ) 0
44 ( 15, 0 ) 0
45 ( 10, 0 ) 0
46 ( 15, 0 ) 0
47 ( 15, 0 ) 0
48 ( 15, 0 ) 0
49 ( 15, 0 ) 0
50 ( 10, 0 ) 0
51 ( 15, 0 ) 0
52 ( 15, 0 ) 0
53 ( 10, 0 ) 0
54 ( 15, 0 ) 0
number of -cosmo- surface points = 692
molecular surface = 531.476 angstrom**2
molecular volume = 325.701 angstrom**3
G(cav/disp) = 3.517 kcal/mol
...... end of -cosmo- initialization ......


 int_init: cando_txs set to always be  F
Caching 1-el integrals
itol2e modified to match energy
convergence criterion.
tol_rho modified to match energy
convergence criterion.

           General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms  : 54
No. of electrons : 278
Alpha electrons : 139
Beta electrons : 139
Charge  : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: on
Maximum number of iterations: 900
This is a Direct SCF calculation.
AO basis - number of functions: 630
number of shells: 270
Convergence on energy requested: 1.00D-08
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04

             XC Information
--------------
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 1.000
CAM-PBE96 Exchange Functional -0.250
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local

          Range-Separation Parameters        
---------------------------
Alpha  : 0.00
Beta  : 1.00
Gamma  : 0.11
Short-Range HF  : T

            Grid Information
----------------
Grid used for XC integration: fine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
H 0.35 60 16.0 590
N 0.65 70 14.0 590
C 0.70 70 16.0 590
Br 1.15 140 15.0 974
O 0.60 70 14.0 590
Grid pruning is: on
Number of quadrature shells: 3700
Spatial weights used: Erf1

         Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.

                   Damping(20%)  Levelshifting(0.6)       DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 900 iters 900 iters


     Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-11
AO Gaussian exp screening on grid/accAOfunc: 18
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-09


     Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies:       -6391.27149995

     Non-variational initial energy
------------------------------

Total energy =   -6413.458555
1-e energy = -16237.500521
2-e energy = 6115.464398
HOMO = -0.183062
LUMO = -0.083818


     Symmetry analysis of molecular orbitals - initial
-------------------------------------------------


!! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated

 Symmetry fudging
Numbering of irreducible representations:

    1 ag          2 au          3 bg          4 bu      

 Orbital symmetries:

    1 bu          2 ag          3 bu          4 ag          5 bu      
6 ag 7 bu 8 ag 9 bg 10 au
11 bu 12 ag 13 ag 14 bu 15 bu
16 ag 17 ag 18 bu 19 ag 20 bu
21 ag 22 bu 23 au 24 bg 25 bu
26 ag 27 ag 28 bu 29 bu 30 ag
31 ag 32 bu 33 ag 34 bu 35 ag
36 bu 37 bu 38 ag 39 bu 40 ag
41 bu 42 ag 43 bu 44 ag 45 bu
46 ag 47 bg 48 au 49 bu 50 ag
51 bu 52 ag 53 bg 54 au 55 bu
56 ag 57 bg 58 au 59 ag 60 bu
61 ag 62 bu 63 bu 64 ag 65 ag
66 bu 67 ag 68 bu 69 ag 70 bu
71 ag 72 bu 73 au 74 bg 75 ag
76 bu 77 ag 78 bu 79 ag 80 bu
81 ag 82 bu 83 ag 84 bu 85 bu
86 ag 87 bu 88 ag 89 bu 90 ag
91 ag 92 bu 93 ag 94 ag 95 bu
96 au 97 bg 98 au 99 ag 100 bu
101 bu 102 ag 103 ag 104 bu 105 bg
106 bu 107 ag 108 ag 109 bu 110 bg
111 au 112 au 113 bg 114 bu 115 au
116 bg 117 bu 118 ag 119 ag 120 bu
121 au 122 bg 123 au 124 bg 125 ag
126 bu 127 ag 128 bu 129 au 130 bu
131 ag 132 bu 133 bg 134 bg 135 au
136 ag 137 au 138 bg 139 au 140 bg
141 au 142 bg 143 bg 144 au 145 bg
146 bu 147 ag 148 au 149 ag

  Time after variat. SCF:     87.1
Time prior to 1st pass: 87.1

Grid_pts file          = /home/alberto/squaraine-Br-NH_solv_methanol_TD-30-LC-wPBE@OPT/tmp/molecule.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 22 Max. recs in file = 45758

Grid integrated density:     278.000082979322
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  478 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   51 vectors were symmetry contaminated


          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 589.55 589545652
Stack Space remaining (MW): 589.82 589817524

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d=20,ls=0.0,diis 1 -6408.7698301053 -1.01D+04 8.36D-03 5.20D+00 1054.8
Grid integrated density: 278.000067521758
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  473 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

d=20,ls=0.0,diis     2  -6407.5552667279  1.21D+00  6.29D-03  1.01D+01  1959.6
Grid integrated density: 278.000069377293
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  472 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   53 vectors were symmetry contaminated

d= 0,ls=0.0,diis     3  -6409.0358659137 -1.48D+00  1.72D-03  4.59D-01  2912.7
Grid integrated density: 278.000069891593
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  480 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   52 vectors were symmetry contaminated

d= 0,ls=0.0,diis     4  -6409.1769223454 -1.41D-01  9.64D-04  3.54D-01  3869.4
Grid integrated density: 278.000069423919
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  483 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated

d= 0,ls=0.0,diis     5  -6409.2100932412 -3.32D-02  5.05D-04  1.16D-01  4892.5
Grid integrated density: 278.000067759049
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:  338 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated

 Resetting Diis
d= 0,ls=0.0,diis 6 -6409.2231968621 -1.31D-02 4.22D-04 1.39D-02 6425.0
Grid integrated density: 278.000067331075
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   24 vectors were symmetry contaminated

d= 0,ls=0.0,diis     7  -6409.2247137123 -1.52D-03  2.54D-04  2.57D-03  7891.1
Grid integrated density: 278.000067695898
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated

d= 0,ls=0.0,diis     8  -6409.2240154482  6.98D-04  1.41D-04  8.17D-03  9340.1
Grid integrated density: 278.000067551852
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated

d= 0,ls=0.0,diis     9  -6409.2250642769 -1.05D-03  1.77D-05  7.77D-05 10813.9
Grid integrated density: 278.000067521251
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated

d= 0,ls=0.0,diis    10  -6409.2250724488 -8.17D-06  6.88D-06  1.74D-05 12237.6
Grid integrated density: 278.000067517816
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated

d= 0,ls=0.0,diis    11  -6409.2250745840 -2.14D-06  2.26D-06  1.71D-06 13828.4
Grid integrated density: 278.000067517040
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated

d= 0,ls=0.0,diis    12  -6409.2250748010 -2.17D-07  7.48D-07  1.45D-07 15316.1
Grid integrated density: 278.000067518294
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated

d= 0,ls=0.0,diis    13  -6409.2250748183 -1.73D-08  2.40D-07  2.19D-08 16845.6
Grid integrated density: 278.000067518179
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated

d= 0,ls=0.0,diis    14  -6409.2250748208 -2.48D-09  7.17D-08  1.74D-09 18300.2
Grid integrated density: 278.000067518130
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   58 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated


          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 589.54 589543564
Stack Space remaining (MW): 589.82 589817524

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d=20,ls=0.0,diis 1 -6409.2565986757 -3.15D-02 1.26D-03 1.88D-02 20022.8
Grid integrated density: 278.000068736499
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   64 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

d=20,ls=0.0,diis     2  -6409.2608278841 -4.23D-03  3.44D-04  1.29D-02 21650.7
Grid integrated density: 278.000068487901
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   80 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

d= 0,ls=0.0,diis     3  -6409.2632785416 -2.45D-03  1.30D-04  9.34D-04 23161.7
Grid integrated density: 278.000068520473
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   72 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   34 vectors were symmetry contaminated

d= 0,ls=0.0,diis     4  -6409.2638463805 -5.68D-04  4.03D-05  4.50D-04 24824.8
Grid integrated density: 278.000068538792
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated

d= 0,ls=0.0,diis     5  -6409.2638910414 -4.47D-05  1.85D-05  9.64D-05 26404.5
Grid integrated density: 278.000068543601
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   74 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   36 vectors were symmetry contaminated

d= 0,ls=0.0,diis     6  -6409.2639009691 -9.93D-06  5.18D-06  1.10D-05 28048.6
Grid integrated density: 278.000068539672
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   64 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

d= 0,ls=0.0,diis     7  -6409.2639020390 -1.07D-06  1.79D-06  1.30D-06 29541.8
Grid integrated density: 278.000068541305
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   68 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated

d= 0,ls=0.0,diis     8  -6409.2639021982 -1.59D-07  4.86D-07  1.15D-07 31168.7
Grid integrated density: 278.000068541458
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   60 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   38 vectors were symmetry contaminated

d= 0,ls=0.0,diis     9  -6409.2639022105 -1.23D-08  1.45D-07  9.29D-09 32684.1
Grid integrated density: 278.000068541277
Requested integration accuracy: 0.10E-06

!! scf_movecs_sym_adapt:   64 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:   38 vectors were symmetry contaminated

d= 0,ls=0.0,diis    10  -6409.2639022116 -1.10D-09  4.09D-08  6.37D-10 34374.0


        Total DFT energy =    -6409.263902211587
One electron energy = -16261.543998334109
Coulomb energy = 6502.915771491058
Exchange-Corr. energy = -360.991342487486
Nuclear repulsion energy = 3708.577568451605

Numeric. integr. density =      278.000068541277

    Total iterative time =  34286.9s


                 COSMO solvation results
-----------------------

gas phase energy = -6409.2250748208
sol phase energy = -6409.2639022116
(electrostatic) solvation energy = 0.0388273908 ( 24.36 kcal/mol)

                 Occupations of the irreducible representations
----------------------------------------------

                    irrep           alpha         beta
-------- -------- --------
ag 53.0 53.0
au 17.0 17.0
bg 16.0 16.0
bu 53.0 53.0


                      DFT Final Molecular Orbital Analysis
------------------------------------

Vector   58  Occ=2.000000D+00  E=-2.652970D+00  Symmetry=au
MO Center= -2.2D-16, 2.7D-15, 2.8D-24, r^2= 9.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.901607 12 Br dxz 375 -0.901607 28 Br dxz
167 0.513926 12 Br dyz 377 -0.513926 28 Br dyz
171 0.281549 12 Br dxz 381 -0.281549 28 Br dxz
173 0.160486 12 Br dyz 383 -0.160486 28 Br dyz

Vector   59  Occ=2.000000D+00  E=-1.026367D+00  Symmetry=ag
MO Center= 1.5D-16, -2.6D-17, 1.2D-19, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.334538 37 O s 497 0.334538 38 O s
437 0.216822 34 C s 452 0.216822 35 C s
481 0.167445 37 O s 496 0.167445 38 O s

Vector   60  Occ=2.000000D+00  E=-1.017572D+00  Symmetry=bu
MO Center= 4.2D-11, -1.5D-11, -6.7D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
482 0.358767 37 O s 497 -0.358767 38 O s
437 -0.194058 34 C s 452 0.194058 35 C s
481 0.178956 37 O s 496 -0.178956 38 O s

Vector   61  Occ=2.000000D+00  E=-1.011569D+00  Symmetry=bu
MO Center= 2.2D-16, -4.4D-16, -5.4D-20, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.299644 2 N s 217 -0.299644 18 N s
6 0.151090 2 N s 216 -0.151090 18 N s

Vector   62  Occ=2.000000D+00  E=-1.011493D+00  Symmetry=ag
MO Center= -1.6D-11, -1.8D-12, -1.6D-19, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.299185 2 N s 217 0.299185 18 N s
6 0.150814 2 N s 216 0.150814 18 N s

Vector   63  Occ=2.000000D+00  E=-8.863846D-01  Symmetry=ag
MO Center= -9.1D-13, 6.1D-13, 1.6D-19, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.178179 8 C s 307 0.178179 24 C s

Vector   64  Occ=2.000000D+00  E=-8.861344D-01  Symmetry=bu
MO Center= -5.6D-17, -4.4D-16, -1.1D-19, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.181153 8 C s 307 -0.181153 24 C s

Vector   65  Occ=2.000000D+00  E=-8.729214D-01  Symmetry=ag
MO Center= -2.4D-11, 1.2D-11, 3.5D-20, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.246868 32 C s 467 0.246868 36 C s
439 0.166456 34 C px 454 -0.166456 35 C px
482 -0.157720 37 O s 497 -0.157720 38 O s

Vector   66  Occ=2.000000D+00  E=-8.384757D-01  Symmetry=bu
MO Center= -1.4D-16, 1.1D-16, -5.4D-18, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.221680 4 C s 247 -0.221680 20 C s

Vector   67  Occ=2.000000D+00  E=-8.370237D-01  Symmetry=ag
MO Center= -3.4D-13, 3.6D-13, -3.2D-17, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.224376 4 C s 247 0.224376 20 C s

Vector   68  Occ=2.000000D+00  E=-8.216203D-01  Symmetry=bu
MO Center= 0.0D+00, 4.4D-16, 1.7D-20, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.311420 12 Br s 359 -0.311420 28 Br s
148 -0.257000 12 Br s 358 0.257000 28 Br s

Vector   69  Occ=2.000000D+00  E=-8.185140D-01  Symmetry=ag
MO Center= 1.8D-11, -1.4D-09, -1.0D-12, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.328057 12 Br s 359 0.328057 28 Br s
148 -0.270644 12 Br s 358 -0.270644 28 Br s

Vector   70  Occ=2.000000D+00  E=-7.883098D-01  Symmetry=bu
MO Center= -6.1D-11, 1.4D-09, -1.2D-18, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.207654 12 Br s 359 -0.207654 28 Br s
192 -0.200563 15 C s 402 0.200563 31 C s
148 -0.171051 12 Br s 358 0.171051 28 Br s

Vector   71  Occ=2.000000D+00  E=-7.737172D-01  Symmetry=ag
MO Center= -1.3D-13, 2.8D-14, -4.5D-20, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.174082 12 Br s 359 -0.174082 28 Br s
192 0.172949 15 C s 402 0.172949 31 C s
112 0.160820 9 C s 322 0.160820 25 C s

Vector   72  Occ=2.000000D+00  E=-7.569646D-01  Symmetry=bu
MO Center= -1.2D-11, 1.8D-11, -3.2D-17, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.207640 7 C s 292 -0.207640 23 C s

Vector   73  Occ=2.000000D+00  E=-7.555288D-01  Symmetry=ag
MO Center= 2.0D-14, 1.5D-14, -2.1D-17, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.207750 7 C s 292 0.207750 23 C s
149 -0.185949 12 Br s 359 -0.185949 28 Br s
148 0.152593 12 Br s 358 0.152593 28 Br s

Vector   74  Occ=2.000000D+00  E=-7.318423D-01  Symmetry=bu
MO Center= 6.0D-11, -4.7D-11, 1.3D-18, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.228659 12 Br s 359 -0.228659 28 Br s
148 -0.188746 12 Br s 358 0.188746 28 Br s
67 0.173886 6 C s 277 -0.173886 22 C s

Vector   75  Occ=2.000000D+00  E=-7.178290D-01  Symmetry=ag
MO Center= -1.6D-11, -2.0D-09, -2.4D-11, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 0.191340 12 Br s 359 0.191340 28 Br s
148 -0.158238 12 Br s 192 0.157772 15 C s
358 -0.158238 28 Br s 402 0.157772 31 C s

Vector   76  Occ=2.000000D+00  E=-6.923292D-01  Symmetry=au
MO Center= -3.5D-17, 6.7D-16, 2.3D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.232238 39 C s 542 -0.232238 43 C s
572 0.232238 47 C s 602 -0.232238 51 C s

Vector   77  Occ=2.000000D+00  E=-6.923189D-01  Symmetry=bg
MO Center= -1.8D-16, 2.8D-16, 5.9D-15, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
512 0.232185 39 C s 542 -0.232185 43 C s
572 -0.232185 47 C s 602 0.232185 51 C s

Vector   78  Occ=2.000000D+00  E=-6.913061D-01  Symmetry=bu
MO Center= -4.0D-11, 1.6D-09, -1.4D-17, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.164165 3 C s 232 -0.164165 19 C s

Vector   79  Occ=2.000000D+00  E=-6.826249D-01  Symmetry=ag
MO Center= -2.8D-10, -2.2D-09, -1.9D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.147504 2 N px 219 -0.147504 18 N px

Vector   80  Occ=2.000000D+00  E=-6.523726D-01  Symmetry=bu
MO Center= -1.3D-09, -5.2D-09, -7.0D-13, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
417 0.155458 32 C s 467 -0.155458 36 C s
127 0.150319 10 C s 337 -0.150319 26 C s

Vector   81  Occ=2.000000D+00  E=-6.299999D-01  Symmetry=ag
MO Center= 1.6D-09, 7.7D-09, -1.3D-18, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.159153 2 N py 127 -0.158512 10 C s
220 -0.159153 18 N py 337 -0.158512 26 C s

Vector   82  Occ=2.000000D+00  E=-6.089987D-01  Symmetry=bu
MO Center= 4.0D-12, 4.4D-11, -4.6D-18, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.149378 5 C s 262 -0.149378 21 C s
85 0.147074 7 C py 295 0.147074 23 C py
97 -0.141966 8 C s 307 0.141966 24 C s

Vector   83  Occ=2.000000D+00  E=-6.059321D-01  Symmetry=ag
MO Center= 3.8D-11, 9.7D-11, -5.5D-19, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.163857 5 C s 262 0.163857 21 C s

Vector   84  Occ=2.000000D+00  E=-5.875067D-01  Symmetry=bu
MO Center= -2.0D-09, -2.3D-08, -3.3D-12, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.112481 4 C s 247 0.112481 20 C s
127 -0.109926 10 C s 337 0.109926 26 C s
417 0.106937 32 C s 467 -0.106937 36 C s
25 0.105024 3 C py 235 0.105024 19 C py
82 -0.103035 7 C s 292 0.103035 23 C s

Vector   85  Occ=2.000000D+00  E=-5.783820D-01  Symmetry=ag
MO Center= 1.8D-09, 1.8D-08, -5.8D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.151897 4 C s 247 0.151897 20 C s

Vector   86  Occ=2.000000D+00  E=-5.653735D-01  Symmetry=bu
MO Center= -1.6D-09, -6.5D-09, -3.3D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.220054 34 C s 452 -0.220054 35 C s
9 -0.168969 2 N px 219 -0.168969 18 N px

Vector   87  Occ=2.000000D+00  E=-5.594286D-01  Symmetry=bu
MO Center= -9.9D-10, -4.8D-09, -4.8D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 0.196705 34 C s 452 -0.196705 35 C s

Vector   88  Occ=2.000000D+00  E=-5.531097D-01  Symmetry=ag
MO Center= 2.8D-09, 1.4D-08, 1.2D-17, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.217507 2 N px 219 -0.217507 18 N px
38 0.172038 4 C s 248 0.172038 20 C s
186 0.156587 14 H s 396 0.156587 30 H s

Vector   89  Occ=2.000000D+00  E=-5.365608D-01  Symmetry=bu
MO Center= 1.2D-10, 6.2D-10, -1.8D-18, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.192907 4 C s 248 -0.192907 20 C s
10 -0.170829 2 N py 220 -0.170829 18 N py
70 -0.165177 6 C py 280 -0.165177 22 C py

Vector   90  Occ=2.000000D+00  E=-5.191725D-01  Symmetry=ag
MO Center= 5.4D-11, 1.4D-10, 9.1D-19, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.168177 4 C s 248 0.168177 20 C s

Vector   91  Occ=2.000000D+00  E=-4.998795D-01  Symmetry=ag
MO Center= 6.0D-11, 3.5D-10, -3.9D-18, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.132934 15 C px 195 0.132918 15 C py
404 -0.132934 31 C px 405 -0.132918 31 C py
420 0.129299 32 C py 470 -0.129299 36 C py

Vector   92  Occ=2.000000D+00  E=-4.975126D-01  Symmetry=bu
MO Center= -8.4D-12, 1.7D-11, 3.8D-18, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.147666 4 C py 250 0.147666 20 C py
55 -0.135249 5 C py 265 -0.135249 21 C py

Vector   93  Occ=2.000000D+00  E=-4.766519D-01  Symmetry=bu
MO Center= -5.1D-09, -3.1D-08, -1.2D-12, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.192796 10 C py 340 0.192796 26 C py
85 0.157603 7 C py 295 0.157603 23 C py

Vector   94  Occ=2.000000D+00  E=-4.700253D-01  Symmetry=ag
MO Center= 1.2D-09, 2.1D-09, -3.7D-12, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 0.163285 8 C px 309 -0.163285 24 C px
69 0.158967 6 C px 279 -0.158967 22 C px
85 -0.152684 7 C py 295 0.152684 23 C py

Vector   95  Occ=2.000000D+00  E=-4.658627D-01  Symmetry=ag
MO Center= -1.1D-09, -5.4D-09, -5.6D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 0.158710 32 C py 470 -0.158710 36 C py

Vector   96  Occ=2.000000D+00  E=-4.631166D-01  Symmetry=au
MO Center= 2.8D-17, -1.1D-16, 6.6D-12, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.197835 2 N pz 221 0.197835 18 N pz

Vector   97  Occ=2.000000D+00  E=-4.630651D-01  Symmetry=bu
MO Center= 2.5D-09, 1.9D-08, -4.1D-10, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.157521 10 C px 339 0.157521 26 C px

Vector   98  Occ=2.000000D+00  E=-4.630493D-01  Symmetry=bg
MO Center= 1.4D-16, -2.2D-16, 4.0D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.197220 2 N pz 221 -0.197220 18 N pz

Vector   99  Occ=2.000000D+00  E=-4.536381D-01  Symmetry=ag
MO Center= 2.0D-09, 1.2D-08, -1.4D-17, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.142773 10 C px 339 -0.142773 26 C px

Vector  100  Occ=2.000000D+00  E=-4.521989D-01  Symmetry=ag
MO Center= -5.3D-10, -9.3D-09, -1.6D-11, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.288223 37 O px 499 -0.288223 38 O px
483 0.201745 37 O s 498 0.201745 38 O s
439 0.175823 34 C px 454 -0.175823 35 C px
482 0.171768 37 O s 497 0.171768 38 O s
487 0.165622 37 O px 502 -0.165622 38 O px

Vector  101  Occ=2.000000D+00  E=-4.504369D-01  Symmetry=bu
MO Center= 1.9D-09, 7.3D-09, -1.4D-19, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.216951 7 C px 294 0.216951 23 C px
68 0.209185 6 C s 278 -0.209185 22 C s
113 0.195451 9 C s 323 -0.195451 25 C s
98 -0.187172 8 C s 308 0.187172 24 C s
141 0.179425 11 H s 351 -0.179425 27 H s

Vector  102  Occ=2.000000D+00  E=-4.477725D-01  Symmetry=ag
MO Center= -2.0D-10, 8.4D-10, 3.4D-18, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.198532 7 C px 294 -0.198532 23 C px
68 0.170295 6 C s 278 0.170295 22 C s
141 0.165561 11 H s 351 0.165561 27 H s
98 -0.163321 8 C s 308 -0.163321 24 C s
113 0.155464 9 C s 323 0.155464 25 C s

Vector  103  Occ=2.000000D+00  E=-4.435467D-01  Symmetry=bu
MO Center= -5.1D-10, 3.8D-09, 1.4D-16, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.155007 39 C pz 546 -0.155007 43 C pz
576 -0.155007 47 C pz 606 0.155007 51 C pz

Vector  104  Occ=2.000000D+00  E=-4.386302D-01  Symmetry=ag
MO Center= 1.5D-10, 5.4D-10, 8.7D-19, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.138051 9 C py 325 -0.138051 25 C py

Vector  105  Occ=2.000000D+00  E=-4.385944D-01  Symmetry=au
MO Center= -1.0D-17, -1.4D-16, 4.2D-12, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 0.250598 34 C pz 456 0.250598 35 C pz
486 0.199246 37 O pz 501 0.199246 38 O pz
421 0.191017 32 C pz 471 0.191017 36 C pz

Vector  106  Occ=2.000000D+00  E=-4.298074D-01  Symmetry=bu
MO Center= -2.3D-10, 2.9D-10, -5.0D-17, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -0.149899 16 H s 431 0.149899 33 H s
194 0.143789 15 C px 404 0.143789 31 C px
25 0.140224 3 C py 235 0.140224 19 C py
195 -0.136648 15 C py 405 -0.136648 31 C py

Vector  107  Occ=2.000000D+00  E=-4.095432D-01  Symmetry=ag
MO Center= -1.5D-11, 2.7D-11, 8.8D-18, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 0.198304 15 C px 404 -0.198304 31 C px
206 -0.196412 16 H s 431 -0.196412 33 H s

Vector  108  Occ=2.000000D+00  E=-4.094255D-01  Symmetry=bu
MO Center= 8.4D-11, 1.3D-10, -5.4D-20, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 0.205149 32 C py 470 0.205149 36 C py
194 -0.180291 15 C px 404 -0.180291 31 C px
440 -0.169856 34 C py 455 -0.169856 35 C py
485 -0.155829 37 O py 500 -0.155829 38 O py
195 -0.154184 15 C py 405 -0.154184 31 C py

Vector  109  Occ=2.000000D+00  E=-4.007408D-01  Symmetry=bg
MO Center= 8.3D-17, 2.8D-16, 1.0D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.157076 2 N pz 221 -0.157076 18 N pz
515 0.152309 39 C py 545 -0.152309 43 C py
575 0.152309 47 C py 605 -0.152309 51 C py
536 0.150454 42 H s 561 -0.150454 45 H s
596 -0.150454 50 H s 621 0.150454 53 H s

Vector  110  Occ=2.000000D+00  E=-4.000010D-01  Symmetry=au
MO Center= -1.1D-16, 0.0D+00, 2.4D-12, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
514 0.159906 39 C px 544 -0.159906 43 C px
574 -0.159906 47 C px 604 0.159906 51 C px

Vector  111  Occ=2.000000D+00  E=-3.999071D-01  Symmetry=bg
MO Center= 5.6D-17, -2.2D-16, 1.9D-12, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
526 -0.136174 40 H s 556 0.136174 44 H s
586 0.136174 48 H s 616 -0.136174 52 H s
101 0.130241 8 C pz 311 -0.130241 24 C pz
514 -0.126596 39 C px 544 0.126596 43 C px
574 -0.126596 47 C px 604 0.126596 51 C px

Vector  112  Occ=2.000000D+00  E=-3.964658D-01  Symmetry=bu
MO Center= -9.2D-11, 1.9D-10, -8.9D-17, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.166529 1 H s 211 -0.166529 17 H s

Vector  113  Occ=2.000000D+00  E=-3.902913D-01  Symmetry=ag
MO Center= -1.7D-09, -1.4D-08, -5.5D-09, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.187616 1 H s 211 0.187616 17 H s
115 -0.175292 9 C py 325 0.175292 25 C py

Vector  114  Occ=2.000000D+00  E=-3.902010D-01  Symmetry=au
MO Center= 1.0D-10, -1.7D-09, 5.5D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
515 0.178476 39 C py 545 -0.178476 43 C py
575 -0.178476 47 C py 605 0.178476 51 C py
11 0.157147 2 N pz 221 0.157147 18 N pz

Vector  115  Occ=2.000000D+00  E=-3.833101D-01  Symmetry=bu
MO Center= 1.4D-09, 1.4D-08, 1.3D-17, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
484 0.255494 37 O px 499 0.255494 38 O px
439 -0.203970 34 C px 454 -0.203970 35 C px
487 0.161521 37 O px 502 0.161521 38 O px

Vector  116  Occ=2.000000D+00  E=-3.776343D-01  Symmetry=bg
MO Center= 3.7D-10, 9.6D-10, 1.4D-12, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.166353 2 N pz 221 -0.166353 18 N pz
101 0.159872 8 C pz 311 -0.159872 24 C pz

Vector  117  Occ=2.000000D+00  E=-3.760680D-01  Symmetry=au
MO Center= 2.6D-16, -4.4D-16, 1.9D-12, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.164155 8 C pz 311 0.164155 24 C pz

Vector  118  Occ=2.000000D+00  E=-3.755536D-01  Symmetry=ag
MO Center= 1.3D-11, -1.3D-11, 9.6D-13, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.188230 12 Br py 368 -0.188230 28 Br py
161 0.160521 12 Br py 371 -0.160521 28 Br py

Vector  119  Occ=2.000000D+00  E=-3.754319D-01  Symmetry=bu
MO Center= 1.9D-11, -1.9D-10, 1.3D-17, r^2= 5.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.184743 12 Br py 368 0.184743 28 Br py
161 0.157569 12 Br py 371 0.157569 28 Br py

Vector  120  Occ=2.000000D+00  E=-3.622416D-01  Symmetry=bg
MO Center= -3.9D-11, -1.3D-09, -1.3D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.306868 37 O pz 501 -0.306868 38 O pz
441 -0.214512 34 C pz 456 0.214512 35 C pz
489 0.201946 37 O pz 504 -0.201946 38 O pz

Vector  121  Occ=2.000000D+00  E=-3.517913D-01  Symmetry=au
MO Center= -1.8D-10, 1.6D-09, 2.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 -0.219474 39 C pz 546 -0.219474 43 C pz
576 -0.219474 47 C pz 606 -0.219474 51 C pz
41 0.203982 4 C pz 251 0.203982 20 C pz
531 0.182192 41 H s 566 -0.182192 46 H s
591 0.182192 49 H s 626 -0.182192 54 H s

Vector  122  Occ=2.000000D+00  E=-3.510364D-01  Symmetry=bg
MO Center= -1.9D-11, -6.1D-12, 1.2D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
516 0.209168 39 C pz 546 0.209168 43 C pz
576 -0.209168 47 C pz 606 -0.209168 51 C pz
41 -0.189228 4 C pz 251 0.189228 20 C pz
531 -0.176164 41 H s 566 0.176164 46 H s
591 0.176164 49 H s 626 -0.176164 54 H s

Vector  123  Occ=2.000000D+00  E=-3.463261D-01  Symmetry=bu
MO Center= -3.0D-11, 5.9D-12, 9.3D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.203568 4 C px 249 0.203568 20 C px
24 -0.176821 3 C px 234 -0.176821 19 C px
514 -0.151300 39 C px 544 -0.151300 43 C px
574 -0.151300 47 C px 604 -0.151300 51 C px

Vector  124  Occ=2.000000D+00  E=-3.457356D-01  Symmetry=ag
MO Center= -2.0D-11, 4.1D-12, 3.7D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.205055 4 C px 249 -0.205055 20 C px
24 -0.179120 3 C px 234 0.179120 19 C px
514 -0.151712 39 C px 544 -0.151712 43 C px
574 0.151712 47 C px 604 0.151712 51 C px

Vector  125  Occ=2.000000D+00  E=-3.361411D-01  Symmetry=bu
MO Center= 4.1D-11, 1.3D-10, 5.2D-12, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.196860 4 C py 250 0.196860 20 C py
55 -0.158589 5 C py 265 -0.158589 21 C py

Vector  126  Occ=2.000000D+00  E=-3.344431D-01  Symmetry=ag
MO Center= -1.7D-12, 5.5D-12, 2.2D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.196529 4 C py 250 -0.196529 20 C py
55 -0.161018 5 C py 265 0.161018 21 C py

Vector  127  Occ=2.000000D+00  E=-3.224010D-01  Symmetry=bg
MO Center= -4.4D-11, 1.3D-10, 2.0D-14, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.252045 12 Br pz 372 -0.252045 28 Br pz
159 0.228586 12 Br pz 369 -0.228586 28 Br pz
196 0.157191 15 C pz 406 -0.157191 31 C pz
156 -0.151992 12 Br pz 366 0.151992 28 Br pz

Vector  128  Occ=2.000000D+00  E=-3.207430D-01  Symmetry=au
MO Center= -7.7D-11, 1.9D-10, 8.6D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.267077 12 Br pz 372 0.267077 28 Br pz
159 0.241617 12 Br pz 369 0.241617 28 Br pz
156 -0.160626 12 Br pz 366 -0.160626 28 Br pz

Vector  129  Occ=2.000000D+00  E=-2.953352D-01  Symmetry=bu
MO Center= -3.6D-13, -2.5D-12, 1.5D-14, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.367936 12 Br px 370 0.367936 28 Br px
157 0.324542 12 Br px 367 0.324542 28 Br px
154 -0.214514 12 Br px 364 -0.214514 28 Br px
161 0.211905 12 Br py 371 0.211905 28 Br py
158 0.187150 12 Br py 368 0.187150 28 Br py

Vector  130  Occ=2.000000D+00  E=-2.952964D-01  Symmetry=ag
MO Center= 1.4D-12, -2.8D-12, 1.1D-13, r^2= 9.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.367606 12 Br px 370 -0.367606 28 Br px
157 0.324208 12 Br px 367 -0.324208 28 Br px
154 -0.214293 12 Br px 364 0.214293 28 Br px
161 0.211871 12 Br py 371 -0.211871 28 Br py
158 0.187118 12 Br py 368 -0.187118 28 Br py

Vector  131  Occ=2.000000D+00  E=-2.876510D-01  Symmetry=au
MO Center= -8.9D-11, 5.2D-11, 9.1D-14, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.233819 37 O pz 501 0.233819 38 O pz
162 0.214239 12 Br pz 372 0.214239 28 Br pz
159 0.184054 12 Br pz 369 0.184054 28 Br pz
196 -0.171552 15 C pz 406 -0.171552 31 C pz
489 0.170278 37 O pz 504 0.170278 38 O pz

Vector  132  Occ=2.000000D+00  E=-2.867893D-01  Symmetry=bg
MO Center= 1.8D-11, 5.0D-11, 5.5D-14, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.251789 12 Br pz 372 -0.251789 28 Br pz
159 0.216085 12 Br pz 369 -0.216085 28 Br pz
196 -0.211589 15 C pz 406 0.211589 31 C pz
421 0.172529 32 C pz 471 -0.172529 36 C pz

Vector  133  Occ=2.000000D+00  E=-2.690642D-01  Symmetry=bg
MO Center= 1.6D-12, 8.2D-12, 4.0D-13, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.233736 7 C pz 296 -0.233736 23 C pz
131 -0.206178 10 C pz 341 0.206178 26 C pz
56 0.194557 5 C pz 266 -0.194557 21 C pz
116 -0.188467 9 C pz 326 0.188467 25 C pz
89 0.159754 7 C pz 299 -0.159754 23 C pz

Vector  134  Occ=2.000000D+00  E=-2.688491D-01  Symmetry=au
MO Center= -1.7D-12, -2.1D-12, 4.0D-13, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 0.238046 7 C pz 296 0.238046 23 C pz
131 -0.204437 10 C pz 341 -0.204437 26 C pz
56 0.190434 5 C pz 266 0.190434 21 C pz
116 -0.178875 9 C pz 326 -0.178875 25 C pz
89 0.162455 7 C pz 299 0.162455 23 C pz

Vector  135  Occ=2.000000D+00  E=-2.676725D-01  Symmetry=bu
MO Center= 7.8D-10, -4.1D-10, -3.9D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 0.366605 32 C s 468 -0.366605 36 C s
485 -0.355784 37 O py 500 -0.355784 38 O py
488 -0.255138 37 O py 503 -0.255138 38 O py
420 -0.175710 32 C py 470 -0.175710 36 C py
417 0.154883 32 C s 467 -0.154883 36 C s

Vector  136  Occ=2.000000D+00  E=-2.435395D-01  Symmetry=au
MO Center= -1.9D-09, -1.9D-08, -1.2D-12, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.207733 12 Br pz 372 0.207733 28 Br pz
486 -0.181996 37 O pz 501 -0.181996 38 O pz
71 0.173512 6 C pz 281 0.173512 22 C pz
101 -0.170316 8 C pz 311 -0.170316 24 C pz
159 0.167515 12 Br pz 369 0.167515 28 Br pz

Vector  137  Occ=2.000000D+00  E=-2.336365D-01  Symmetry=ag
MO Center= -8.0D-10, 4.4D-10, 2.5D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
485 0.351325 37 O py 500 -0.351325 38 O py
422 -0.286783 32 C px 472 0.286783 36 C px
488 0.259306 37 O py 503 -0.259306 38 O py
419 -0.219576 32 C px 469 0.219576 36 C px
484 0.158254 37 O px 499 -0.158254 38 O px

Vector  138  Occ=2.000000D+00  E=-2.317838D-01  Symmetry=bg
MO Center= 1.7D-09, 1.7D-08, -1.6D-12, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.198986 12 Br pz 372 -0.198986 28 Br pz
101 -0.190767 8 C pz 311 0.190767 24 C pz
71 0.176609 6 C pz 281 -0.176609 22 C pz
159 0.157756 12 Br pz 369 -0.157756 28 Br pz
11 0.153815 2 N pz 221 -0.153815 18 N pz

Vector  139  Occ=2.000000D+00  E=-1.816175D-01  Symmetry=au
MO Center= 1.3D-11, 5.0D-10, -1.5D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.216938 15 C pz 406 0.216938 31 C pz
199 0.211992 15 C pz 409 0.211992 31 C pz
11 0.210072 2 N pz 221 0.210072 18 N pz
14 -0.195339 2 N pz 224 -0.195339 18 N pz
486 0.170018 37 O pz 501 0.170018 38 O pz

Vector  140  Occ=0.000000D+00  E=-1.120496D-01  Symmetry=bg
MO Center= 2.7D-10, 9.8D-10, 5.4D-13, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 0.284358 32 C pz 471 -0.284358 36 C pz
424 0.282240 32 C pz 474 -0.282240 36 C pz
26 0.276392 3 C pz 236 -0.276392 19 C pz
29 0.264513 3 C pz 239 -0.264513 19 C pz
14 -0.186334 2 N pz 224 0.186334 18 N pz

Vector  141  Occ=0.000000D+00  E=-4.189190D-02  Symmetry=au
MO Center= -6.4D-12, -4.0D-13, 4.1D-13, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.317716 9 C pz 329 0.317716 25 C pz
59 0.314579 5 C pz 269 0.314579 21 C pz
56 0.242074 5 C pz 266 0.242074 21 C pz
116 0.229993 9 C pz 326 0.229993 25 C pz
513 0.198275 39 C s 543 -0.198275 43 C s

Vector  142  Occ=0.000000D+00  E=-4.051557D-02  Symmetry=bg
MO Center= -8.8D-12, -7.9D-12, 4.4D-13, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.308576 7 C pz 299 0.308576 23 C pz
59 0.301388 5 C pz 134 -0.302120 10 C pz
269 -0.301388 21 C pz 344 0.302120 26 C pz
119 0.295938 9 C pz 329 -0.295938 25 C pz
56 0.232235 5 C pz 266 -0.232235 21 C pz

Vector  143  Occ=0.000000D+00  E=-3.741530D-02  Symmetry=au
MO Center= -1.2D-09, -1.1D-08, -3.9D-12, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 0.302037 7 C pz 299 0.302037 23 C pz
134 0.283596 10 C pz 344 0.283596 26 C pz
104 -0.249370 8 C pz 314 -0.249370 24 C pz
74 -0.237173 6 C pz 284 -0.237173 22 C pz
86 0.219638 7 C pz 296 0.219638 23 C pz

Vector  144  Occ=0.000000D+00  E=-2.181527D-02  Symmetry=bg
MO Center= 3.2D-10, 4.3D-09, -1.8D-12, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.360898 8 C pz 314 -0.360898 24 C pz
74 0.322289 6 C pz 284 -0.322289 22 C pz
71 0.261162 6 C pz 281 -0.261162 22 C pz
101 0.256721 8 C pz 311 -0.256721 24 C pz
119 -0.217358 9 C pz 329 0.217358 25 C pz

Vector  145  Occ=0.000000D+00  E=-1.569643D-02  Symmetry=bg
MO Center= 1.1D-10, -3.6D-10, -3.9D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 0.431216 34 C pz 459 -0.431216 35 C pz
441 0.415447 34 C pz 456 -0.415447 35 C pz
489 0.316920 37 O pz 504 -0.316920 38 O pz
486 0.293671 37 O pz 501 -0.293671 38 O pz

Vector  146  Occ=0.000000D+00  E=-1.064616D-02  Symmetry=bu
MO Center= 8.0D-13, -1.0D-12, 9.2D-13, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.565334 12 Br py 371 0.565334 28 Br py
98 -0.481897 8 C s 308 0.481897 24 C s
103 0.449517 8 C py 313 0.449517 24 C py
150 0.384339 12 Br s 360 -0.384339 28 Br s
160 -0.321690 12 Br px 370 -0.321690 28 Br px

Vector  147  Occ=0.000000D+00  E=-1.063744D-02  Symmetry=ag
MO Center= -1.0D-13, -2.2D-12, 6.5D-14, r^2= 8.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.565448 12 Br py 371 -0.565448 28 Br py
98 -0.481721 8 C s 308 -0.481721 24 C s
103 0.449821 8 C py 313 -0.449821 24 C py
150 0.384459 12 Br s 360 0.384459 28 Br s
160 -0.321759 12 Br px 370 0.321759 28 Br px

Vector  148  Occ=0.000000D+00  E= 4.004696D-04  Symmetry=au
MO Center= 4.0D-10, 5.5D-09, -4.4D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.339271 3 C pz 239 0.339271 19 C pz
26 0.267338 3 C pz 236 0.267338 19 C pz
14 -0.263605 2 N pz 224 -0.263605 18 N pz
199 -0.260202 15 C pz 409 -0.260202 31 C pz
104 0.255548 8 C pz 314 0.255548 24 C pz

Vector  149  Occ=0.000000D+00  E= 5.072658D-02  Symmetry=bg
MO Center= 4.6D-10, 1.1D-09, 2.8D-13, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.501227 39 C s 543 0.501227 43 C s
573 0.501227 47 C s 603 -0.501227 51 C s
199 0.480497 15 C pz 409 -0.480497 31 C pz
424 0.355195 32 C pz 474 -0.355195 36 C pz
29 -0.325753 3 C pz 239 0.325753 19 C pz

Vector  150  Occ=0.000000D+00  E= 6.117065D-02  Symmetry=ag
MO Center= -1.8D-12, 2.9D-12, 3.4D-13, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.782462 4 C s 248 0.782462 20 C s
513 0.689123 39 C s 543 0.689123 43 C s
573 0.689123 47 C s 603 0.689123 51 C s
8 0.540586 2 N s 218 0.540586 18 N s
207 -0.460253 16 H s 432 -0.460253 33 H s

Vector  151  Occ=0.000000D+00  E= 6.153938D-02  Symmetry=bu
MO Center= -9.1D-13, 7.1D-13, -6.3D-13, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.708211 2 N s 218 -0.708211 18 N s
187 -0.624978 14 H s 397 0.624978 30 H s
207 -0.584289 16 H s 432 0.584289 33 H s
38 0.512314 4 C s 248 -0.512314 20 C s
197 -0.481589 15 C px 407 -0.481589 31 C px

Vector  152  Occ=0.000000D+00  E= 6.807197D-02  Symmetry=bu
MO Center= -1.6D-13, 1.6D-14, -1.1D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.750456 39 C s 543 0.750456 43 C s
573 -0.750456 47 C s 603 -0.750456 51 C s
142 -0.622312 11 H s 352 0.622312 27 H s
527 -0.585101 40 H s 557 -0.585101 44 H s
587 0.585101 48 H s 617 0.585101 52 H s

Vector  153  Occ=0.000000D+00  E= 6.916174D-02  Symmetry=ag
MO Center= -4.0D-13, 4.2D-14, -6.1D-13, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
187 0.685244 14 H s 397 0.685244 30 H s
8 -0.558134 2 N s 218 -0.558134 18 N s
142 -0.520536 11 H s 352 -0.520536 27 H s
513 0.473220 39 C s 543 0.473220 43 C s
573 0.473220 47 C s 603 0.473220 51 C s

Vector  154  Occ=0.000000D+00  E= 8.806773D-02  Symmetry=bu
MO Center= -5.7D-14, -9.6D-13, 3.5D-14, r^2= 6.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.006890 13 H s 392 -1.006890 29 H s
2 0.821074 1 H s 212 -0.821074 17 H s
128 -0.682577 10 C s 338 0.682577 26 C s
113 -0.593577 9 C s 323 0.593577 25 C s
132 0.448595 10 C px 342 0.448595 26 C px

Vector  155  Occ=0.000000D+00  E= 8.870588D-02  Symmetry=ag
MO Center= -4.6D-13, -2.1D-13, 1.4D-13, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.919820 13 H s 392 0.919820 29 H s
2 0.867864 1 H s 212 0.867864 17 H s
128 -0.724449 10 C s 338 -0.724449 26 C s
113 -0.563184 9 C s 323 -0.563184 25 C s
8 0.360438 2 N s 118 0.359408 9 C py

Vector  156  Occ=0.000000D+00  E= 9.731036D-02  Symmetry=bu
MO Center= -1.1D-12, 1.0D-12, 8.1D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.806232 2 N s 218 -0.806232 18 N s
207 0.705647 16 H s 432 -0.705647 33 H s
193 -0.659096 15 C s 403 0.659096 31 C s
532 -0.633780 41 H s 567 -0.633780 46 H s
592 0.633780 49 H s 627 0.633780 54 H s

Vector  157  Occ=0.000000D+00  E= 1.043091D-01  Symmetry=ag
MO Center= -1.4D-12, 4.3D-12, 8.7D-14, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.902094 16 H s 432 0.902094 33 H s
8 0.789750 2 N s 218 0.789750 18 N s
193 -0.667771 15 C s 403 -0.667771 31 C s
73 -0.480190 6 C py 283 0.480190 22 C py
438 0.479107 34 C s 453 0.479107 35 C s

Vector  158  Occ=0.000000D+00  E= 1.062621D-01  Symmetry=ag
MO Center= -9.4D-14, 3.6D-13, 4.3D-13, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 -0.700618 41 H s 567 -0.700618 46 H s
592 -0.700618 49 H s 627 -0.700618 54 H s
142 0.648573 11 H s 352 0.648573 27 H s
513 0.501554 39 C s 543 0.501554 43 C s
573 0.501554 47 C s 603 0.501554 51 C s

Vector  159  Occ=0.000000D+00  E= 1.104314D-01  Symmetry=bu
MO Center= -4.8D-10, -1.4D-09, -5.2D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.548048 2 N s 218 -0.548048 18 N s
187 -0.540229 14 H s 397 0.540229 30 H s
2 0.532775 1 H s 212 -0.532775 17 H s
142 -0.515877 11 H s 352 0.515877 27 H s
532 0.515518 41 H s 567 0.515518 46 H s

Vector  160  Occ=0.000000D+00  E= 1.167764D-01  Symmetry=au
MO Center= 1.9D-08, -1.2D-07, -9.1D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 1.420838 39 C s 543 -1.420838 43 C s
573 1.420838 47 C s 603 -1.420838 51 C s
532 -0.803679 41 H s 567 0.803679 46 H s
592 -0.803679 49 H s 627 0.803679 54 H s
527 -0.657036 40 H s 557 0.657036 44 H s

Vector  161  Occ=0.000000D+00  E= 1.185417D-01  Symmetry=bg
MO Center= -1.7D-08, 1.2D-07, 3.4D-10, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.929423 39 C s 543 -0.929423 43 C s
573 -0.929423 47 C s 603 0.929423 51 C s
532 -0.667711 41 H s 567 0.667711 46 H s
592 0.667711 49 H s 627 -0.667711 54 H s
527 -0.591143 40 H s 557 0.591143 44 H s

Vector  162  Occ=0.000000D+00  E= 1.218012D-01  Symmetry=au
MO Center= -3.6D-09, -4.1D-08, -5.7D-11, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.643974 39 C s 543 -0.643974 43 C s
573 0.643974 47 C s 603 -0.643974 51 C s
537 -0.455108 42 H s 562 0.455108 45 H s
597 -0.455108 50 H s 622 0.455108 53 H s
74 -0.392219 6 C pz 134 0.392179 10 C pz

Vector  163  Occ=0.000000D+00  E= 1.268746D-01  Symmetry=bg
MO Center= 2.4D-09, 4.3D-08, 1.9D-10, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 1.062585 39 C s 543 -1.062585 43 C s
573 -1.062585 47 C s 603 1.062585 51 C s
532 -0.651355 41 H s 567 0.651355 46 H s
592 0.651355 49 H s 627 -0.651355 54 H s
537 -0.512248 42 H s 562 0.512248 45 H s

Vector  164  Occ=0.000000D+00  E= 1.311988D-01  Symmetry=ag
MO Center= 4.9D-10, 1.3D-09, 4.7D-11, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.900476 1 H s 212 0.900476 17 H s
182 -0.799995 13 H s 392 -0.799995 29 H s
132 -0.597050 10 C px 342 0.597050 26 C px
68 0.554987 6 C s 278 0.554987 22 C s
58 0.519203 5 C py 268 -0.519203 21 C py

Vector  165  Occ=0.000000D+00  E= 1.393428D-01  Symmetry=bu
MO Center= -2.9D-09, -1.1D-08, 9.6D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.003952 1 H s 212 -1.003952 17 H s
182 -0.766295 13 H s 392 0.766295 29 H s
118 0.569894 9 C py 328 0.569894 25 C py
537 -0.538683 42 H s 562 -0.538683 45 H s
597 0.538683 50 H s 622 0.538683 53 H s

Vector  166  Occ=0.000000D+00  E= 1.429278D-01  Symmetry=bu
MO Center= -2.9D-14, 2.1D-14, 3.4D-13, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.873072 11 H s 352 -0.873072 27 H s
43 -0.532222 4 C py 253 -0.532222 20 C py
23 0.523188 3 C s 233 -0.523188 19 C s
527 -0.482702 40 H s 557 -0.482702 44 H s
587 0.482702 48 H s 617 0.482702 52 H s

Vector  167  Occ=0.000000D+00  E= 1.434757D-01  Symmetry=ag
MO Center= -5.2D-10, 1.2D-09, -1.1D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.965623 11 H s 352 0.965623 27 H s
43 -0.510731 4 C py 253 0.510731 20 C py
527 -0.508144 40 H s 557 -0.508144 44 H s
587 -0.508144 48 H s 617 -0.508144 52 H s
23 0.505057 3 C s 233 0.505057 19 C s

Vector  168  Occ=0.000000D+00  E= 1.472264D-01  Symmetry=bu
MO Center= 1.1D-13, 1.4D-12, 6.3D-13, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.023229 4 C s 248 -1.023229 20 C s
83 -0.785558 7 C s 293 0.785558 23 C s
418 0.755968 32 C s 468 -0.755968 36 C s
537 -0.683375 42 H s 562 -0.683375 45 H s
597 0.683375 50 H s 622 0.683375 53 H s

Vector  169  Occ=0.000000D+00  E= 1.474466D-01  Symmetry=ag
MO Center= 3.8D-09, 1.0D-08, 2.7D-12, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.450436 4 C s 248 1.450436 20 C s
2 -0.868604 1 H s 212 -0.868604 17 H s
8 0.613066 2 N s 182 0.615234 13 H s
218 0.613066 18 N s 392 0.615234 29 H s
83 -0.598385 7 C s 293 -0.598385 23 C s

Vector  170  Occ=0.000000D+00  E= 1.504525D-01  Symmetry=au
MO Center= -2.7D-11, 6.9D-11, 5.5D-14, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 0.791297 41 H s 567 -0.791297 46 H s
592 0.791297 49 H s 627 -0.791297 54 H s
527 -0.675060 40 H s 557 0.675060 44 H s
587 -0.675060 48 H s 617 0.675060 52 H s
519 0.508259 39 C pz 549 0.508259 43 C pz

Vector  171  Occ=0.000000D+00  E= 1.566032D-01  Symmetry=bg
MO Center= 3.8D-10, -2.1D-09, -3.6D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
527 0.847217 40 H s 557 -0.847217 44 H s
587 -0.847217 48 H s 617 0.847217 52 H s
513 -0.752796 39 C s 543 0.752796 43 C s
573 0.752796 47 C s 603 -0.752796 51 C s
532 -0.671636 41 H s 567 0.671636 46 H s

Vector  172  Occ=0.000000D+00  E= 1.675811D-01  Symmetry=bu
MO Center= 1.6D-13, 3.4D-13, 3.2D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.855235 4 C s 248 -2.855235 20 C s
513 -1.459175 39 C s 543 -1.459175 43 C s
573 1.459175 47 C s 603 1.459175 51 C s
438 -1.036983 34 C s 453 1.036983 35 C s
53 -0.941055 5 C s 263 0.941055 21 C s

Vector  173  Occ=0.000000D+00  E= 1.709041D-01  Symmetry=ag
MO Center= -1.1D-10, -5.2D-11, 8.3D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.269467 4 C s 248 3.269467 20 C s
513 -1.670463 39 C s 543 -1.670463 43 C s
573 -1.670463 47 C s 603 -1.670463 51 C s
438 1.477299 34 C s 453 1.477299 35 C s
23 -1.305783 3 C s 233 -1.305783 19 C s

Vector  174  Occ=0.000000D+00  E= 1.735104D-01  Symmetry=bu
MO Center= -2.3D-13, 2.1D-13, -5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.833558 4 C s 248 1.833558 20 C s
23 1.749687 3 C s 233 -1.749687 19 C s
418 0.850521 32 C s 468 -0.850521 36 C s
423 0.793187 32 C py 473 0.793187 36 C py
198 0.770816 15 C py 408 0.770816 31 C py

Vector  175  Occ=0.000000D+00  E= 1.758071D-01  Symmetry=ag
MO Center= -7.8D-10, -5.5D-09, -2.9D-11, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 1.146911 15 C s 403 1.146911 31 C s
53 -0.973672 5 C s 263 -0.973672 21 C s
43 -0.911537 4 C py 253 0.911537 20 C py
38 -0.814301 4 C s 248 -0.814301 20 C s
23 0.762561 3 C s 233 0.762561 19 C s

Vector  176  Occ=0.000000D+00  E= 1.785573D-01  Symmetry=au
MO Center= -6.2D-10, 2.1D-09, 1.0D-11, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
424 0.594783 32 C pz 474 0.594783 36 C pz
444 -0.550381 34 C pz 459 -0.550381 35 C pz
527 0.457422 40 H s 557 -0.457422 44 H s
587 0.457422 48 H s 617 -0.457422 52 H s
199 -0.404109 15 C pz 409 -0.404109 31 C pz

Vector  177  Occ=0.000000D+00  E= 1.865620D-01  Symmetry=au
MO Center= -5.9D-11, 1.8D-10, -1.7D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
537 1.037498 42 H s 562 -1.037498 45 H s
597 1.037498 50 H s 622 -1.037498 53 H s
527 -0.653038 40 H s 557 0.653038 44 H s
587 -0.653038 48 H s 617 0.653038 52 H s
518 -0.628591 39 C py 548 0.628591 43 C py

Vector  178  Occ=0.000000D+00  E= 1.885887D-01  Symmetry=bg
MO Center= 1.8D-11, -2.0D-12, 1.5D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
537 1.051915 42 H s 562 -1.051915 45 H s
597 -1.051915 50 H s 622 1.051915 53 H s
527 -0.644565 40 H s 557 0.644565 44 H s
587 0.644565 48 H s 617 -0.644565 52 H s
518 -0.622584 39 C py 548 0.622584 43 C py

Vector  179  Occ=0.000000D+00  E= 1.894629D-01  Symmetry=bu
MO Center= -1.6D-10, 4.1D-09, -1.5D-09, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.766381 4 C s 248 -1.766381 20 C s
53 -1.426197 5 C s 263 1.426197 21 C s
43 -1.008709 4 C py 253 -1.008709 20 C py
58 -0.918231 5 C py 193 0.921863 15 C s
268 -0.918231 21 C py 403 -0.921863 31 C s

Vector  180  Occ=0.000000D+00  E= 1.964233D-01  Symmetry=bu
MO Center= 8.6D-10, 1.6D-09, -8.9D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.000145 4 C s 248 -2.000145 20 C s
27 -1.026346 3 C px 237 -1.026346 19 C px
207 0.978528 16 H s 432 -0.978528 33 H s
68 0.884335 6 C s 278 -0.884335 22 C s
8 -0.864793 2 N s 218 0.864793 18 N s

Vector  181  Occ=0.000000D+00  E= 1.966262D-01  Symmetry=ag
MO Center= 1.5D-11, -1.6D-11, 4.9D-13, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.169302 4 C s 248 2.169302 20 C s
53 -1.151126 5 C s 263 -1.151126 21 C s
98 1.041292 8 C s 308 1.041292 24 C s
150 -1.033250 12 Br s 360 -1.033250 28 Br s
113 -0.976319 9 C s 323 -0.976319 25 C s

Vector  182  Occ=0.000000D+00  E= 2.073795D-01  Symmetry=ag
MO Center= -4.3D-12, -5.3D-12, 1.9D-11, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.362128 8 C s 308 1.362128 24 C s
23 1.075151 3 C s 233 1.075151 19 C s
68 0.985350 6 C s 278 0.985350 22 C s
83 -0.892343 7 C s 293 -0.892343 23 C s
38 -0.791912 4 C s 248 -0.791912 20 C s

Vector  183  Occ=0.000000D+00  E= 2.106873D-01  Symmetry=bu
MO Center= 1.7D-11, 4.6D-11, -3.0D-11, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -1.424098 8 C s 308 1.424098 24 C s
38 1.314862 4 C s 248 -1.314862 20 C s
150 1.224440 12 Br s 360 -1.224440 28 Br s
128 0.991490 10 C s 338 -0.991490 26 C s
58 -0.888765 5 C py 268 -0.888765 21 C py

Vector  184  Occ=0.000000D+00  E= 2.220315D-01  Symmetry=ag
MO Center= 4.3D-11, -8.1D-09, 1.6D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 1.872787 32 C s 468 1.872787 36 C s
83 -1.497106 7 C s 293 -1.497106 23 C s
438 -1.392042 34 C s 453 -1.392042 35 C s
58 -1.326732 5 C py 268 1.326732 21 C py
423 -1.150880 32 C py 442 -1.152397 34 C px

Vector  185  Occ=0.000000D+00  E= 2.361624D-01  Symmetry=ag
MO Center= -4.7D-11, -4.1D-12, 3.4D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.762129 4 C s 248 1.762129 20 C s
418 -1.680022 32 C s 468 -1.680022 36 C s
68 1.535675 6 C s 278 1.535675 22 C s
198 1.413792 15 C py 408 -1.413792 31 C py
8 -1.387545 2 N s 218 -1.387545 18 N s

Vector  186  Occ=0.000000D+00  E= 2.383822D-01  Symmetry=bu
MO Center= 1.4D-10, 7.2D-09, 2.6D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.384493 7 C s 293 -2.384493 23 C s
58 1.557900 5 C py 268 1.557900 21 C py
193 -1.521996 15 C s 403 1.521996 31 C s
8 1.343910 2 N s 218 -1.343910 18 N s
23 -1.162901 3 C s 233 1.162901 19 C s

Vector  187  Occ=0.000000D+00  E= 2.390541D-01  Symmetry=bg
MO Center= -6.8D-12, -7.5D-13, 1.2D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.841186 4 C pz 254 -1.841186 20 C pz
513 1.305273 39 C s 543 -1.305273 43 C s
573 -1.305273 47 C s 603 1.305273 51 C s
517 -0.858338 39 C px 547 0.858338 43 C px
577 -0.858338 47 C px 607 0.858338 51 C px

Vector  188  Occ=0.000000D+00  E= 2.398625D-01  Symmetry=au
MO Center= -5.0D-12, 1.9D-11, -3.5D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.848691 4 C pz 254 1.848691 20 C pz
513 1.312384 39 C s 543 -1.312384 43 C s
573 1.312384 47 C s 603 -1.312384 51 C s
517 -0.857070 39 C px 547 0.857070 43 C px
577 0.857070 47 C px 607 -0.857070 51 C px

Vector  189  Occ=0.000000D+00  E= 2.461575D-01  Symmetry=bu
MO Center= 6.5D-11, 8.0D-11, -4.8D-13, r^2= 6.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.960189 9 C s 323 -1.960189 25 C s
83 -1.692660 7 C s 293 1.692660 23 C s
68 -1.657430 6 C s 278 1.657430 22 C s
38 1.402224 4 C s 248 -1.402224 20 C s
58 -1.228127 5 C py 268 -1.228127 21 C py

Vector  190  Occ=0.000000D+00  E= 2.463734D-01  Symmetry=ag
MO Center= -5.1D-12, 4.3D-12, -1.5D-13, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.467794 4 C s 248 2.467794 20 C s
83 -2.025629 7 C s 293 -2.025629 23 C s
58 -1.819542 5 C py 268 1.819542 21 C py
113 1.557722 9 C s 323 1.557722 25 C s
418 -1.303175 32 C s 468 -1.303175 36 C s

Vector  191  Occ=0.000000D+00  E= 2.587509D-01  Symmetry=bu
MO Center= -4.5D-11, -6.3D-12, 4.6D-12, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.272017 10 C s 338 -2.272017 26 C s
98 -1.724951 8 C s 308 1.724951 24 C s
88 -1.576978 7 C py 298 -1.576978 23 C py
113 -1.490943 9 C s 323 1.490943 25 C s
57 1.364888 5 C px 267 1.364888 21 C px

Vector  192  Occ=0.000000D+00  E= 2.602041D-01  Symmetry=ag
MO Center= -5.3D-12, 4.4D-12, -6.3D-12, r^2= 6.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.100575 10 C s 338 2.100575 26 C s
98 -1.768572 8 C s 308 -1.768572 24 C s
88 -1.492413 7 C py 298 1.492413 23 C py
57 1.401015 5 C px 113 -1.407090 9 C s
267 -1.401015 21 C px 323 -1.407090 25 C s

Vector  193  Occ=0.000000D+00  E= 2.675809D-01  Symmetry=ag
MO Center= 3.5D-12, 4.6D-11, 1.9D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 2.029906 32 C s 468 2.029906 36 C s
28 -1.653038 3 C py 193 1.646279 15 C s
198 -1.648203 15 C py 238 1.653038 19 C py
403 1.646279 31 C s 408 1.648203 31 C py
438 -1.611956 34 C s 453 -1.611956 35 C s

Vector  194  Occ=0.000000D+00  E= 2.778602D-01  Symmetry=bu
MO Center= -1.6D-09, -7.9D-09, -1.7D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 1.878175 32 C s 468 -1.878175 36 C s
38 1.131724 4 C s 68 -1.127859 6 C s
248 -1.131724 20 C s 278 1.127859 22 C s
443 -0.990790 34 C py 458 -0.990790 35 C py
57 -0.930513 5 C px 267 -0.930513 21 C px

Vector  195  Occ=0.000000D+00  E= 2.887281D-01  Symmetry=bu
MO Center= -1.2D-10, 4.5D-10, -3.6D-12, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.704641 7 C s 293 -2.704641 23 C s
58 1.742752 5 C py 268 1.742752 21 C py
193 1.654302 15 C s 403 -1.654302 31 C s
38 -1.508959 4 C s 248 1.508959 20 C s
113 1.164119 9 C s 323 -1.164119 25 C s

Vector  196  Occ=0.000000D+00  E= 2.889121D-01  Symmetry=ag
MO Center= 1.4D-09, 7.2D-09, 3.7D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.590501 15 C s 403 3.590501 31 C s
438 -2.656762 34 C s 453 -2.656762 35 C s
423 -2.278435 32 C py 473 2.278435 36 C py
83 1.880288 7 C s 293 1.880288 23 C s
442 -1.757999 34 C px 457 1.757999 35 C px

Vector  197  Occ=0.000000D+00  E= 2.936184D-01  Symmetry=ag
MO Center= 2.1D-12, 2.4D-11, -2.3D-12, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.861500 10 C s 338 3.861500 26 C s
83 -3.080622 7 C s 293 -3.080622 23 C s
73 3.002969 6 C py 283 -3.002969 22 C py
38 2.492611 4 C s 248 2.492611 20 C s
58 -2.444893 5 C py 268 2.444893 21 C py

Vector  198  Occ=0.000000D+00  E= 2.938502D-01  Symmetry=bu
MO Center= -5.4D-11, 4.2D-11, 3.6D-12, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.739639 10 C s 338 -3.739639 26 C s
193 -2.747364 15 C s 403 2.747364 31 C s
73 2.585130 6 C py 283 2.585130 22 C py
38 2.452530 4 C s 248 -2.452530 20 C s
83 -2.436858 7 C s 293 2.436858 23 C s

Vector  199  Occ=0.000000D+00  E= 2.977874D-01  Symmetry=ag
MO Center= -3.4D-10, -2.3D-09, -5.9D-12, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.615288 10 C s 338 1.615288 26 C s
83 1.465641 7 C s 293 1.465641 23 C s
113 1.312960 9 C s 323 1.312960 25 C s
193 -1.075054 15 C s 403 -1.075054 31 C s
38 -1.003273 4 C s 88 1.008093 7 C py

Vector  200  Occ=0.000000D+00  E= 3.013366D-01  Symmetry=bu
MO Center= -3.9D-10, -2.6D-09, 3.1D-12, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.329643 10 C s 338 -2.329643 26 C s
193 2.018430 15 C s 403 -2.018430 31 C s
73 1.770081 6 C py 283 1.770081 22 C py
68 -1.546044 6 C s 278 1.546044 22 C s
53 -1.255042 5 C s 263 1.255042 21 C s

Vector  201  Occ=0.000000D+00  E= 3.153931D-01  Symmetry=ag
MO Center= 4.5D-11, -1.7D-10, -3.0D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.478983 15 C s 403 2.478983 31 C s
423 -1.833822 32 C py 473 1.833822 36 C py
68 1.638768 6 C s 278 1.638768 22 C s
197 1.376280 15 C px 407 -1.376280 31 C px
27 -1.357960 3 C px 237 1.357960 19 C px

Vector  202  Occ=0.000000D+00  E= 3.166614D-01  Symmetry=bu
MO Center= 2.5D-10, 1.1D-09, -3.0D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 1.709185 32 C s 468 -1.709185 36 C s
193 1.456462 15 C s 403 -1.456462 31 C s
68 1.363642 6 C s 278 -1.363642 22 C s
53 -1.049793 5 C s 263 1.049793 21 C s
27 -0.985247 3 C px 83 -0.984123 7 C s

Vector  203  Occ=0.000000D+00  E= 3.246656D-01  Symmetry=ag
MO Center= 7.4D-10, 1.3D-09, -7.5D-12, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 3.127941 34 C s 453 3.127941 35 C s
423 2.146360 32 C py 473 -2.146360 36 C py
418 -1.692159 32 C s 468 -1.692159 36 C s
53 1.335806 5 C s 263 1.335806 21 C s
442 1.316325 34 C px 457 -1.316325 35 C px

Vector  204  Occ=0.000000D+00  E= 3.329971D-01  Symmetry=bu
MO Center= -3.4D-10, -9.7D-10, 1.3D-11, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.505896 15 C s 403 -2.505896 31 C s
83 -2.423777 7 C s 293 2.423777 23 C s
38 2.288002 4 C s 248 -2.288002 20 C s
58 -1.892337 5 C py 268 -1.892337 21 C py
113 -1.726396 9 C s 323 1.726396 25 C s

Vector  205  Occ=0.000000D+00  E= 3.459827D-01  Symmetry=bu
MO Center= 1.2D-10, 3.4D-09, 1.3D-11, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 2.010226 34 C s 453 -2.010226 35 C s
418 1.334632 32 C s 468 -1.334632 36 C s
193 0.990352 15 C s 403 -0.990352 31 C s
98 -0.970327 8 C s 308 0.970327 24 C s
422 0.957298 32 C px 472 0.957298 36 C px

Vector  206  Occ=0.000000D+00  E= 3.525396D-01  Symmetry=ag
MO Center= 1.0D-10, 1.7D-10, -1.2D-12, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -2.824677 8 C s 308 -2.824677 24 C s
83 2.690683 7 C s 293 2.690683 23 C s
438 2.658268 34 C s 453 2.658268 35 C s
198 -2.287413 15 C py 408 2.287413 31 C py
38 -2.247784 4 C s 248 -2.247784 20 C s

Vector  207  Occ=0.000000D+00  E= 3.626232D-01  Symmetry=bu
MO Center= -5.1D-10, -3.4D-09, -5.0D-12, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.927366 7 C s 293 -2.927366 23 C s
98 -2.683296 8 C s 308 2.683296 24 C s
128 -2.137057 10 C s 338 2.137057 26 C s
38 -1.910327 4 C s 113 1.913298 9 C s
248 1.910327 20 C s 323 -1.913298 25 C s

Vector  208  Occ=0.000000D+00  E= 3.794800D-01  Symmetry=ag
MO Center= 4.0D-10, 1.4D-09, 3.3D-12, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 -3.942737 34 C s 453 -3.942737 35 C s
418 3.667639 32 C s 468 3.667639 36 C s
423 -2.593392 32 C py 473 2.593392 36 C py
23 -2.383204 3 C s 233 -2.383204 19 C s
193 2.219249 15 C s 403 2.219249 31 C s

Vector  209  Occ=0.000000D+00  E= 3.852727D-01  Symmetry=bu
MO Center= 4.5D-11, 2.4D-10, 3.2D-13, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.413528 9 C s 323 -1.413528 25 C s
38 -1.198236 4 C s 248 1.198236 20 C s
23 -0.959730 3 C s 233 0.959730 19 C s
418 -0.857312 32 C s 468 0.857312 36 C s
193 0.811987 15 C s 403 -0.811987 31 C s

Vector  210  Occ=0.000000D+00  E= 3.864493D-01  Symmetry=ag
MO Center= -2.0D-09, -1.1D-08, 9.6D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.012802 15 C s 403 3.012802 31 C s
53 2.379794 5 C s 263 2.379794 21 C s
113 -1.915225 9 C s 323 -1.915225 25 C s
83 -1.852129 7 C s 293 -1.852129 23 C s
28 -1.687179 3 C py 238 1.687179 19 C py

Vector  211  Occ=0.000000D+00  E= 3.995578D-01  Symmetry=bu
MO Center= 2.1D-09, 1.3D-08, -9.3D-12, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 3.501138 15 C s 403 -3.501139 31 C s
28 -2.341346 3 C py 53 2.348707 5 C s
238 -2.341346 19 C py 263 -2.348707 21 C s
23 -1.655008 3 C s 233 1.655008 19 C s
128 1.613876 10 C s 338 -1.613876 26 C s

Vector  212  Occ=0.000000D+00  E= 3.995842D-01  Symmetry=ag
MO Center= -1.4D-10, -6.0D-11, 7.6D-12, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.604987 9 C s 323 2.604987 25 C s
83 1.685549 7 C s 293 1.685549 23 C s
128 -1.637899 10 C s 338 -1.637899 26 C s
418 -1.562473 32 C s 468 -1.562473 36 C s
53 -1.519641 5 C s 263 -1.519641 21 C s

Vector  213  Occ=0.000000D+00  E= 4.067832D-01  Symmetry=ag
MO Center= -1.1D-10, 9.7D-10, 2.7D-12, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 3.635190 34 C s 453 3.635190 35 C s
422 3.052862 32 C px 472 -3.052862 36 C px
442 2.994229 34 C px 457 -2.994229 35 C px
198 -2.452753 15 C py 408 2.452753 31 C py
83 -2.307967 7 C s 293 -2.307967 23 C s

Vector  214  Occ=0.000000D+00  E= 4.119859D-01  Symmetry=au
MO Center= -2.0D-12, 8.9D-12, 1.9D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 0.347517 39 C py 548 -0.347517 43 C py
578 -0.347517 47 C py 608 0.347517 51 C py
526 0.261519 40 H s 556 -0.261519 44 H s
586 0.261519 48 H s 616 -0.261519 52 H s
536 -0.258167 42 H s 561 0.258167 45 H s

Vector  215  Occ=0.000000D+00  E= 4.147908D-01  Symmetry=bg
MO Center= -5.0D-12, 9.4D-12, 2.3D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 0.355536 39 C py 548 -0.355536 43 C py
578 0.355536 47 C py 608 -0.355536 51 C py
526 0.271720 40 H s 556 -0.271720 44 H s
586 -0.271720 48 H s 616 0.271720 52 H s
536 -0.257934 42 H s 561 0.257934 45 H s

Vector  216  Occ=0.000000D+00  E= 4.164135D-01  Symmetry=bu
MO Center= 1.1D-09, -1.5D-08, -1.5D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
418 2.526247 32 C s 468 -2.526247 36 C s
53 -2.053309 5 C s 263 2.053309 21 C s
198 1.958429 15 C py 408 1.958429 31 C py
83 1.923458 7 C s 293 -1.923458 23 C s
68 1.771489 6 C s 278 -1.771489 22 C s

Vector  217  Occ=0.000000D+00  E= 4.236287D-01  Symmetry=ag
MO Center= -6.7D-08, -3.7D-07, -6.2D-12, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 3.642034 34 C s 453 3.642034 35 C s
128 2.984174 10 C s 338 2.984173 26 C s
113 -2.634691 9 C s 323 -2.634691 25 C s
442 2.560257 34 C px 457 -2.560257 35 C px
418 -2.452743 32 C s 468 -2.452743 36 C s

Vector  218  Occ=0.000000D+00  E= 4.242965D-01  Symmetry=bu
MO Center= 6.3D-08, 3.6D-07, 1.6D-11, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 3.097774 9 C s 323 -3.097774 25 C s
128 -3.001349 10 C s 338 3.001349 26 C s
193 1.688935 15 C s 403 -1.688935 31 C s
68 1.636136 6 C s 278 -1.636136 22 C s
73 -1.512477 6 C py 283 -1.512477 22 C py

Vector  219  Occ=0.000000D+00  E= 4.265287D-01  Symmetry=ag
MO Center= -4.2D-10, 1.3D-08, -5.9D-12, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.628472 4 C s 248 1.628472 20 C s
102 1.243012 8 C px 312 -1.243012 24 C px
113 1.143009 9 C s 323 1.143009 25 C s
68 -1.117511 6 C s 278 -1.117511 22 C s
88 1.098788 7 C py 298 -1.098788 23 C py

Vector  220  Occ=0.000000D+00  E= 4.317713D-01  Symmetry=bu
MO Center= 2.6D-09, 7.4D-09, 4.6D-13, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.829332 9 C s 323 -1.829332 25 C s
418 1.786445 32 C s 468 -1.786445 36 C s
38 1.756965 4 C s 248 -1.756965 20 C s
23 1.555790 3 C s 233 -1.555790 19 C s
198 1.337190 15 C py 408 1.337190 31 C py

Vector  221  Occ=0.000000D+00  E= 4.441345D-01  Symmetry=bg
MO Center= -1.4D-12, -2.2D-13, -5.6D-12, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.690468 39 C s 543 -0.690468 43 C s
573 -0.690468 47 C s 603 0.690468 51 C s
44 0.325991 4 C pz 254 -0.325991 20 C pz
74 -0.291972 6 C pz 284 0.291972 22 C pz
101 0.240368 8 C pz 311 -0.240368 24 C pz

Vector  222  Occ=0.000000D+00  E= 4.442991D-01  Symmetry=au
MO Center= -4.4D-13, 1.4D-12, -1.1D-11, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.648836 39 C s 543 -0.648836 43 C s
573 0.648836 47 C s 603 -0.648836 51 C s
44 0.302909 4 C pz 254 0.302909 20 C pz
74 -0.288145 6 C pz 284 -0.288145 22 C pz
101 0.250658 8 C pz 311 0.250658 24 C pz

Vector  223  Occ=0.000000D+00  E= 4.568147D-01  Symmetry=ag
MO Center= -2.4D-09, -2.9D-08, -9.0D-11, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 2.297807 9 C s 323 2.297807 25 C s
57 2.055388 5 C px 128 -2.063713 10 C s
267 -2.055388 21 C px 338 -2.063713 26 C s
72 1.809624 6 C px 282 -1.809624 22 C px
68 1.704798 6 C s 278 1.704798 22 C s

Vector  224  Occ=0.000000D+00  E= 4.637937D-01  Symmetry=bg
MO Center= 1.4D-12, -2.8D-13, 5.2D-12, r^2= 6.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 -0.482395 39 C s 543 0.482395 43 C s
573 0.482395 47 C s 603 -0.482395 51 C s
177 0.463383 12 Br dxz 387 0.463383 28 Br dxz
179 -0.407669 12 Br dyz 389 -0.407669 28 Br dyz
101 0.388492 8 C pz 311 -0.388492 24 C pz

Vector  225  Occ=0.000000D+00  E= 4.639006D-01  Symmetry=au
MO Center= 1.3D-12, 2.0D-12, 6.3D-11, r^2= 6.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
513 0.508672 39 C s 543 -0.508672 43 C s
573 0.508672 47 C s 603 -0.508672 51 C s
177 -0.457896 12 Br dxz 387 0.457896 28 Br dxz
179 0.413441 12 Br dyz 389 -0.413441 28 Br dyz
101 -0.383535 8 C pz 311 -0.383535 24 C pz

Vector  226  Occ=0.000000D+00  E= 4.663157D-01  Symmetry=bu
MO Center= 2.1D-09, 2.8D-08, -1.6D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.168975 7 C py 298 -2.168975 23 C py
57 2.025229 5 C px 267 2.025229 21 C px
198 -1.903457 15 C py 408 -1.903457 31 C py
72 1.847964 6 C px 282 1.847964 22 C px
133 1.838357 10 C py 343 1.838357 26 C py

Vector  227  Occ=0.000000D+00  E= 4.730891D-01  Symmetry=ag
MO Center= -4.7D-11, -3.8D-10, 8.7D-13, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.054150 8 C s 308 3.054150 24 C s
83 -2.422276 7 C s 293 -2.422276 23 C s
113 -2.178607 9 C s 323 -2.178607 25 C s
53 1.934718 5 C s 263 1.934718 21 C s
68 -1.508257 6 C s 278 -1.508257 22 C s

Vector  228  Occ=0.000000D+00  E= 4.735666D-01  Symmetry=bu
MO Center= 9.6D-12, -8.4D-11, -2.9D-12, r^2= 5.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 3.875206 8 C s 308 -3.875206 24 C s
113 -3.552025 9 C s 323 3.552025 25 C s
68 -3.267918 6 C s 278 3.267918 22 C s
83 -3.214415 7 C s 293 3.214415 23 C s
53 3.188606 5 C s 263 -3.188606 21 C s

Vector  229  Occ=0.000000D+00  E= 4.825419D-01  Symmetry=bu
MO Center= 2.2D-10, 5.1D-10, 7.7D-13, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.722784 6 C s 278 -1.722784 22 C s
128 -1.547290 10 C s 338 1.547290 26 C s
438 -0.639933 34 C s 453 0.639933 35 C s
132 -0.591878 10 C px 342 -0.591878 26 C px
73 -0.568782 6 C py 283 -0.568782 22 C py

Vector  230  Occ=0.000000D+00  E= 4.863137D-01  Symmetry=au
MO Center= -8.7D-14, -8.7D-13, 4.3D-12, r^2= 6.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.727816 12 Br dyz 389 -0.727816 28 Br dyz
177 0.307851 12 Br dxz 387 -0.307851 28 Br dxz
116 0.300146 9 C pz 326 0.300146 25 C pz
119 -0.288530 9 C pz 329 -0.288530 25 C pz
131 0.260856 10 C pz 341 0.260856 26 C pz

Vector  231  Occ=0.000000D+00  E= 4.874472D-01  Symmetry=bg
MO Center= -9.2D-14, -1.4D-12, -1.9D-13, r^2= 7.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.779805 12 Br dyz 389 0.779805 28 Br dyz
116 0.307722 9 C pz 326 -0.307722 25 C pz
119 -0.295958 9 C pz 329 0.295958 25 C pz
131 0.278887 10 C pz 341 -0.278887 26 C pz
177 0.261050 12 Br dxz 387 0.261050 28 Br dxz

Vector  232  Occ=0.000000D+00  E= 4.876068D-01  Symmetry=ag
MO Center= -7.2D-11, 6.4D-11, 6.1D-13, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.929569 5 C s 263 2.929569 21 C s
68 -2.089321 6 C s 278 -2.089321 22 C s
57 -1.359019 5 C px 267 1.359019 21 C px
83 -1.221113 7 C s 293 -1.221113 23 C s
72 -1.163784 6 C px 282 1.163784 22 C px

Vector  233  Occ=0.000000D+00  E= 4.879633D-01  Symmetry=bu
MO Center= -1.2D-10, 2.1D-10, -2.9D-12, r^2= 5.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.613359 5 C s 263 -2.613359 21 C s
68 -1.626843 6 C s 278 1.626843 22 C s
57 -1.358520 5 C px 267 -1.358520 21 C px
72 -1.154432 6 C px 282 -1.154432 22 C px
133 -1.061002 10 C py 343 -1.061002 26 C py

Vector  234  Occ=0.000000D+00  E= 4.888993D-01  Symmetry=ag
MO Center= 7.0D-11, -1.1D-09, -5.5D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
438 3.278759 34 C s 453 3.278759 35 C s
128 -2.671731 10 C s 338 -2.671731 26 C s
68 2.509295 6 C s 278 2.509295 22 C s
418 -2.497732 32 C s 468 -2.497732 36 C s
113 2.151097 9 C s 323 2.151097 25 C s

Vector  235  Occ=0.000000D+00  E= 4.952064D-01  Symmetry=ag
MO Center= -7.1D-10, -3.5D-09, -1.7D-11, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.659406 3 C s 233 1.659406 19 C s
438 1.625342 34 C s 453 1.625342 35 C s
128 -1.561107 10 C s 338 -1.561107 26 C s
418 -1.364528 32 C s 468 -1.364528 36 C s
72 -1.005398 6 C px 282 1.005398 22 C px

Vector  236  Occ=0.000000D+00  E= 5.022462D-01  Symmetry=au
MO Center= 5.9D-10, -1.4D-07, 3.7D-11, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.684981 12 Br dxz 387 -0.684981 28 Br dxz
513 0.385609 39 C s 543 -0.385609 43 C s
573 0.385609 47 C s 603 -0.385609 51 C s
134 0.338192 10 C pz 344 0.338192 26 C pz
444 0.304014 34 C pz 459 0.304014 35 C pz


center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000

moments of inertia (a.u.)
------------------
87849.692977664381 -0.000000000001 -0.000000000000
-0.000000000001 3437.991747997617 -0.000000000000
-0.000000000000 -0.000000000000 90494.708750640173

    Multipole analysis of the density
---------------------------------

    L   x y z        total         alpha         beta         nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -139.000000 -139.000000 278.000000

    1   1 0 0      0.000000      0.000000      0.000000      0.000000
1 0 1 0 0.000000 0.000000 0.000000 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000

    2   2 0 0   -138.697503   -903.497145   -903.497145   1668.296788
2 1 1 0 38.556177 -134.635713 -134.635713 307.827603
2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000
2 0 2 0 -148.669306 -20781.504787 -20781.504787 41414.340268
2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
2 0 0 2 -159.725749 -207.653706 -207.653706 255.581663

 int_init: cando_txs set to always be  F

Schwarz integral screening summary 
----------------------------------

       No. of atom pairs =    1485
No. of shell pairs = 36585

Atomic screening 

  value      no.     value      no.     value      no.     value      no.   
-------- ------ -------- ------ -------- ------ -------- ------
0.00D+00 212 1.00D-13 33 1.00D-12 48 1.00D-11 20
1.00D-10 49 1.00D-09 46 1.00D-08 50 1.00D-07 59
1.00D-06 64 1.00D-05 49 1.00D-04 103 1.00D-03 109
1.00D-02 199 1.00D-01 282 1.00D+00 160 1.00D+01 2


Shell screening 

  value      no.     value      no.     value      no.     value      no.   
-------- ------ -------- ------ -------- ------ -------- ------
0.00D+00 15952 1.00D-13 659 1.00D-12 838 1.00D-11 754
1.00D-10 825 1.00D-09 887 1.00D-08 1043 1.00D-07 1078
1.00D-06 1450 1.00D-05 1386 1.00D-04 1862 1.00D-03 2082
1.00D-02 2911 1.00D-01 3256 1.00D+00 1598 1.00D+01 4



Setting fock-build task_bf   :      -1
maxquartet: 10000
maxeri  : 129600
maxscr  : 0
intacc  : 0.0D+00
denscreen : T
dentol  : 1.0D-06


Read molecular orbitals from ./molecule.movecs

                               NWChem TDDFT Module
-------------------


squaraine Br-NH opt COSMO solvent methanol TD 30 @ optimized structure basis set alrichs pVDZ


           General Information
-------------------
No. of orbitals : 1260
Alpha orbitals : 630
Beta orbitals : 630
Alpha frozen cores : 0
Beta frozen cores : 0
Alpha frozen virtuals : 0
Beta frozen virtuals : 0
Spin multiplicity : 1
Number of AO functions : 630
Use of symmetry is : off
Symmetry adaption is : on
Schwarz screening : 0.10D-08

             XC Information
--------------
Hartree-Fock (Exact) Exchange 0.25
PerdewBurkeErnzerhof Exchange Functional 1.00
CAM-PBE96 Exchange Functional -0.25
Perdew 1991 LDA Correlation Functional 1.00 local
PerdewBurkeErnz. Correlation Functional 1.00 non-local

            TDDFT Information
-----------------
Calculation type : Tamm-Dancoff TDDFT
Wavefunction type : Restricted singlets
No. of electrons : 278
Alpha electrons : 139
Beta electrons : 139
No. of roots : 80
Max subspacesize : ****
Max iterations : 900
Target root : 1
Target symmetry : none
Symmetry restriction : off
Algorithm : Incore multiple tensor contraction
Davidson threshold : 0.10D-03

solvent parameters
solvname_short: methanol
solvname_long: methanol
dielec: 32.6130
dielecinf: 1.7657

solvent accessible surface
--------------------------

---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.14231019 -16.96103686 0.00000000 1.300
2 -3.93338738 -8.15853359 0.00000000 1.830
3 -2.02119930 -6.44620741 0.00000000 2.000
4 0.49028777 -7.90243110 0.00000000 2.000
5 -0.43125770 -10.62530472 0.00000000 2.000
6 -3.08168673 -10.64859673 0.00000000 2.000
7 0.91218999 -12.87792457 0.00000000 2.000
8 -0.47229877 -15.14558717 0.00000000 2.000
9 -3.12047176 -15.16871978 0.00000000 2.000
10 -4.46976166 -12.88804608 0.00000000 2.000
11 2.97668357 -12.88863952 0.00000000 1.300
12 1.31759666 -18.29087631 0.00000000 2.160
13 -6.53447228 -12.87681847 0.00000000 1.300
14 -5.79268723 -7.67044238 0.00000000 1.300
15 -2.51210298 -3.86804265 0.00000000 2.000
16 -4.52083199 -3.34996480 0.00000000 1.300
17 4.14231019 16.96103686 0.00000000 1.300
18 3.93338738 8.15853359 0.00000000 1.830
19 2.02119930 6.44620741 0.00000000 2.000
20 -0.49028777 7.90243110 0.00000000 2.000
21 0.43125770 10.62530472 0.00000000 2.000
22 3.08168673 10.64859673 0.00000000 2.000
23 -0.91218999 12.87792457 0.00000000 2.000
24 0.47229877 15.14558717 0.00000000 2.000
25 3.12047176 15.16871978 0.00000000 2.000
26 4.46976166 12.88804608 0.00000000 2.000
27 -2.97668357 12.88863952 0.00000000 1.300
28 -1.31759666 18.29087631 0.00000000 2.160
29 6.53447228 12.87681847 0.00000000 1.300
30 5.79268723 7.67044238 0.00000000 1.300
31 2.51210298 3.86804265 0.00000000 2.000
32 0.91399207 1.76120223 0.00000000 2.000
33 4.52083199 3.34996480 0.00000000 1.300
34 -1.74602348 0.89715562 0.00000000 2.000
35 1.74602348 -0.89715562 0.00000000 2.000
36 -0.91399207 -1.76120223 0.00000000 2.000
37 3.86809003 -1.86516615 0.00000000 1.720
38 -3.86809003 1.86516615 0.00000000 1.720
39 2.03124671 -7.34263105 -2.41524595 2.000
40 3.70747834 -8.57617720 -2.45816280 1.300
41 0.89995289 -7.71682597 -4.12047333 1.300
42 2.66539058 -5.36732611 -2.42364868 1.300
43 2.03124671 -7.34263105 2.41524595 2.000
44 3.70747834 -8.57617720 2.45816280 1.300
45 2.66539058 -5.36732611 2.42364868 1.300
46 0.89995289 -7.71682597 4.12047333 1.300
47 -2.03124671 7.34263105 -2.41524595 2.000
48 -3.70747834 8.57617720 -2.45816280 1.300
49 -0.89995289 7.71682597 -4.12047333 1.300
50 -2.66539058 5.36732611 -2.42364868 1.300
51 -2.03124671 7.34263105 2.41524595 2.000
52 -3.70747834 8.57617720 2.45816280 1.300
53 -2.66539058 5.36732611 2.42364868 1.300
54 -0.89995289 7.71682597 4.12047333 1.300
number of segments per atom = 32
number of points per atom = 32
atom ( nspa, nppa )
----------------------
1 ( 16, 0 ) 0
2 ( 14, 0 ) 0
3 ( 10, 0 ) 0
4 ( 0, 0 ) 0
5 ( 6, 0 ) 0
6 ( 10, 0 ) 0
7 ( 12, 0 ) 0
8 ( 8, 0 ) 0
9 ( 12, 0 ) 0
10 ( 12, 0 ) 0
11 ( 16, 0 ) 0
12 ( 24, 0 ) 0
13 ( 16, 0 ) 0
14 ( 16, 0 ) 0
15 ( 14, 0 ) 0
16 ( 14, 0 ) 0
17 ( 16, 0 ) 0
18 ( 14, 0 ) 0
19 ( 10, 0 ) 0
20 ( 0, 0 ) 0
21 ( 6, 0 ) 0
22 ( 10, 0 ) 0
23 ( 12, 0 ) 0
24 ( 8, 0 ) 0
25 ( 12, 0 ) 0
26 ( 12, 0 ) 0
27 ( 16, 0 ) 0
28 ( 24, 0 ) 0
29 ( 16, 0 ) 0
30 ( 16, 0 ) 0
31 ( 14, 0 ) 0
32 ( 8, 0 ) 0
33 ( 14, 0 ) 0
34 ( 10, 0 ) 0
35 ( 10, 0 ) 0
36 ( 8, 0 ) 0
37 ( 18, 0 ) 0
38 ( 18, 0 ) 0
39 ( 15, 0 ) 0
40 ( 15, 0 ) 0
41 ( 15, 0 ) 0
42 ( 10, 0 ) 0
43 ( 15, 0 ) 0
44 ( 15, 0 ) 0
45 ( 10, 0 ) 0
46 ( 15, 0 ) 0
47 ( 15, 0 ) 0
48 ( 15, 0 ) 0
49 ( 15, 0 ) 0
50 ( 10, 0 ) 0
51 ( 15, 0 ) 0
52 ( 15, 0 ) 0
53 ( 10, 0 ) 0
54 ( 15, 0 ) 0
number of -cosmo- surface points = 692
molecular surface = 531.476 angstrom**2
molecular volume = 325.701 angstrom**3
G(cav/disp) = 3.517 kcal/mol

           Memory Information
------------------
Available GA space size is 73137779100 doubles
Available MA space size is 1179636124 doubles
Length of a trial vector is 68249
Estimated peak GA usage is 37115126620 doubles
Estimated peak MA usage is 3208000 doubles
Memleft= 783278975 doubles

  80 smallest eigenvalue differences (eV) 


 No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)


   1    1  139  140 bu       -0.182    -0.112     1.893
2 1 138 140 ag -0.232 -0.112 3.258
3 1 137 140 bg -0.234 -0.112 3.309
4 1 136 140 bu -0.244 -0.112 3.578
5 1 139 141 ag -0.182 -0.042 3.802
6 1 139 142 bu -0.182 -0.041 3.840
7 1 139 143 ag -0.182 -0.037 3.924
8 1 135 140 au -0.268 -0.112 4.235
9 1 134 140 bu -0.269 -0.112 4.267
10 1 133 140 ag -0.269 -0.112 4.273
11 1 139 144 bu -0.182 -0.022 4.348
12 1 139 145 bu -0.182 -0.016 4.515
13 1 139 146 bg -0.182 -0.011 4.652
14 1 139 147 au -0.182 -0.011 4.653
15 1 132 140 ag -0.287 -0.112 4.755
16 1 131 140 bu -0.288 -0.112 4.778
17 1 139 148 ag -0.182 0.000 4.953
18 1 130 140 bg -0.295 -0.112 4.986
19 1 129 140 au -0.295 -0.112 4.987
20 1 138 141 bu -0.232 -0.042 5.167
21 1 138 142 ag -0.232 -0.041 5.205
22 1 137 141 au -0.234 -0.042 5.218
23 1 137 142 bg -0.234 -0.041 5.255
24 1 138 143 bu -0.232 -0.037 5.289
25 1 137 143 au -0.234 -0.037 5.339
26 1 136 141 ag -0.244 -0.042 5.487
27 1 136 142 bu -0.244 -0.041 5.525
28 1 136 143 ag -0.244 -0.037 5.609
29 1 128 140 bu -0.321 -0.112 5.679
30 1 138 144 ag -0.232 -0.022 5.714
31 1 127 140 ag -0.322 -0.112 5.724
32 1 137 144 bg -0.234 -0.022 5.764
33 1 138 145 ag -0.232 -0.016 5.880
34 1 137 145 bg -0.234 -0.016 5.930
35 1 138 146 au -0.232 -0.011 6.017
36 1 138 147 bg -0.232 -0.011 6.018
37 1 136 144 bu -0.244 -0.022 6.033
38 1 126 140 bg -0.334 -0.112 6.052
39 1 137 146 bu -0.234 -0.011 6.068
40 1 137 147 ag -0.234 -0.011 6.068
41 1 125 140 au -0.336 -0.112 6.098
42 1 135 141 bg -0.268 -0.042 6.144
43 1 134 141 ag -0.269 -0.042 6.176
44 1 135 142 au -0.268 -0.041 6.181
45 1 133 141 bu -0.269 -0.042 6.182
46 1 136 145 bu -0.244 -0.016 6.200
47 1 134 142 bu -0.269 -0.041 6.213
48 1 133 142 ag -0.269 -0.041 6.219
49 1 135 143 bg -0.268 -0.037 6.266
50 1 134 143 ag -0.269 -0.037 6.298
51 1 133 143 bu -0.269 -0.037 6.303
52 1 138 148 bu -0.232 0.000 6.318
53 1 139 149 bu -0.182 0.051 6.322
54 1 136 146 bg -0.244 -0.011 6.337
55 1 136 147 au -0.244 -0.011 6.338
56 1 124 140 bg -0.346 -0.112 6.359
57 1 137 148 au -0.234 0.000 6.368
58 1 123 140 au -0.346 -0.112 6.375
59 1 122 140 ag -0.351 -0.112 6.503
60 1 121 140 bu -0.352 -0.112 6.524
61 1 139 150 au -0.182 0.061 6.607
62 1 139 151 bg -0.182 0.062 6.617
63 1 136 148 ag -0.244 0.000 6.638
64 1 132 141 bu -0.287 -0.042 6.664
65 1 131 141 ag -0.288 -0.042 6.687
66 1 135 144 au -0.268 -0.022 6.690
67 1 132 142 ag -0.287 -0.041 6.701
68 1 134 144 bu -0.269 -0.022 6.722
69 1 131 142 bu -0.288 -0.041 6.725
70 1 133 144 ag -0.269 -0.022 6.728
71 1 132 143 bu -0.287 -0.037 6.786
72 1 139 152 bg -0.182 0.068 6.794
73 1 120 140 ag -0.362 -0.112 6.808
74 1 131 143 ag -0.288 -0.037 6.809
75 1 139 153 au -0.182 0.069 6.824
76 1 135 145 au -0.268 -0.016 6.857
77 1 134 145 bu -0.269 -0.016 6.889
78 1 133 145 ag -0.269 -0.016 6.894
79 1 130 141 au -0.295 -0.042 6.895
80 1 129 141 bg -0.295 -0.042 6.897



 Entering Davidson iterations
Restricted singlet excited states

 Iter   NTrls   NConv    DeltaV     DeltaE      Time   
---- ------ ------ --------- --------- ---------
Transform 26.5 CPU seconds 26.8 Wall seconds
Memleft= 782114445 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.000000 npts:   954929 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :       0.260140 npts:   954929 nctrs:       54

             Contract   37056.0 CPU seconds   37443.9 Wall seconds
Memleft= 782114445 doubles
Transform 102.9 CPU seconds 103.8 Wall seconds
Memleft= 782114445 doubles
Epsilon 0.7 CPU seconds 0.7 Wall seconds
Memleft= 782114445 doubles
Subspace 0.0 CPU seconds 0.0 Wall seconds
Memleft= 783172845 doubles
Diagon 0.0 CPU seconds 0.0 Wall seconds
Memleft= 783172845 doubles
Residual 14.4 CPU seconds 14.6 Wall seconds
Memleft= 783172845 doubles
1 80 0 0.23E+00 0.10+100 37200.5
Transform 26.5 CPU seconds 27.0 Wall seconds
Memleft= 782114445 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :       0.000000 npts:   954929 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :       0.000000 npts:   954929 nctrs:       54

             Contract   42491.2 CPU seconds   42973.4 Wall seconds
Memleft= 782114445 doubles
Transform 95.3 CPU seconds 96.2 Wall seconds
Memleft= 782114445 doubles
Epsilon 0.7 CPU seconds 0.7 Wall seconds
Memleft= 782114445 doubles
Subspace 0.1 CPU seconds 0.1 Wall seconds
Memleft= 783172845 doubles
Diagon 0.1 CPU seconds 0.1 Wall seconds
Memleft= 783172845 doubles
Residual 25.0 CPU seconds 25.3 Wall seconds
Memleft= 783172845 doubles
2 160 0 0.40E-01 0.72E-01 42638.8
Transform 25.0 CPU seconds 25.5 Wall seconds
Memleft= 782114445 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :       0.000000 npts:   954929 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -1.062563 npts:   954929 nctrs:       54

             Contract   44314.9 CPU seconds   44805.0 Wall seconds
Memleft= 782114445 doubles
Transform 90.9 CPU seconds 91.8 Wall seconds
Memleft= 782114445 doubles
Epsilon 0.7 CPU seconds 0.7 Wall seconds
Memleft= 782114445 doubles
Subspace 0.5 CPU seconds 0.5 Wall seconds
Memleft= 783172845 doubles
Diagon 0.2 CPU seconds 0.2 Wall seconds
Memleft= 783172845 doubles
Residual 36.6 CPU seconds 37.0 Wall seconds
Memleft= 783172845 doubles
3 240 1 0.47E-01 0.52E-02 44468.8
Transform 22.7 CPU seconds 23.1 Wall seconds
Memleft= 782127675 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.000000 npts:   954929 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :       0.659082 npts:   954929 nctrs:       54

             Contract   39022.9 CPU seconds   39519.9 Wall seconds
Memleft= 782127675 doubles
Transform 89.4 CPU seconds 90.5 Wall seconds
Memleft= 782127675 doubles
Epsilon 0.7 CPU seconds 0.7 Wall seconds
Memleft= 782127675 doubles
Subspace 1.3 CPU seconds 1.3 Wall seconds
Memleft= 783172845 doubles
Diagon 0.5 CPU seconds 0.5 Wall seconds
Memleft= 783172845 doubles
Residual 31.9 CPU seconds 32.3 Wall seconds
Memleft= 783172845 doubles
4 319 26 0.57E-02 0.25E-02 39169.5
Transform 15.7 CPU seconds 16.1 Wall seconds
Memleft= 782458425 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.000000 npts:   954929 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.020378 npts:   954929 nctrs:       54

             Contract   36727.3 CPU seconds   37156.6 Wall seconds
Memleft= 782458425 doubles
Transform 61.3 CPU seconds 62.1 Wall seconds
Memleft= 782458425 doubles
Epsilon 0.5 CPU seconds 0.5 Wall seconds
Memleft= 782458425 doubles
Subspace 2.2 CPU seconds 2.2 Wall seconds
Memleft= 783172845 doubles
Diagon 0.8 CPU seconds 0.8 Wall seconds
Memleft= 783172845 doubles
Residual 6.2 CPU seconds 6.3 Wall seconds
Memleft= 783172845 doubles
5 373 73 0.88E-03 0.56E-04 36813.9
Transform 2.2 CPU seconds 2.3 Wall seconds
Memleft= 783080235 doubles

Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.000000 npts:   954772 nctrs:       54


Read molecular orbitals from ./molecule.movecs

 *** grid_quadv0: calc_type:                    2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: calc_type: 2
*** grid_quadv0: grid_written: T
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
*** grid_quadv0: grad: T
*** grid_quadv0: kske: F
*** grid_quadv0: do_scf: F
*** grid_quadv0: n_per_rec: 3070
going xcreplicated

XC quadr. integrated density :      -0.057866 npts:   954769 nctrs:       54

             Contract   16988.0 CPU seconds   17198.5 Wall seconds
Memleft= 783080235 doubles
Transform 7.4 CPU seconds 7.5 Wall seconds
Memleft= 783080235 doubles
Epsilon 0.1 CPU seconds 0.1 Wall seconds
Memleft= 783080235 doubles
Subspace 2.2 CPU seconds 2.2 Wall seconds
Memleft= 783172845 doubles
Diagon 0.8 CPU seconds 0.8 Wall seconds
Memleft= 783172845 doubles
Residual 1.6 CPU seconds 1.7 Wall seconds
Memleft= 783172845 doubles
6 380 80 0.97E-04 0.82E-06 17002.2
---- ------ ------ --------- --------- ---------
Convergence criterion met

 Ground state ag      -6409.263902211587 a.u.

 ----------------------------------------------------------------------------
Root 1 singlet bu 0.100791776 a.u. 2.7427 eV
----------------------------------------------------------------------------
Transition Moments X -0.98298 Y -6.83249 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 3.20176

    Occ.  131  au  ---  Virt.  140  bg    -0.08424
Occ. 136 au --- Virt. 140 bg -0.18115
Occ. 138 bg --- Virt. 141 au -0.06211
Occ. 138 bg --- Virt. 143 au -0.10500
Occ. 139 au --- Virt. 140 bg -0.94919
Occ. 139 au --- Virt. 144 bg 0.12021
----------------------------------------------------------------------------
Root 2 singlet bg 0.105148983 a.u. 2.8613 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.03006
Transition Moments YY -0.00000 YZ -0.02236 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  137  ag  ---  Virt.  140  bg    -0.99704
----------------------------------------------------------------------------
Root 3 singlet ag 0.125894915 a.u. 3.4258 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -1.12086 XY -1.24016 XZ 0.00000
Transition Moments YY-23.62030 YZ -0.00000 ZZ 0.16565
Dipole Oscillator Strength 0.00000

    Occ.  132  bg  ---  Virt.  140  bg     0.09140
Occ. 138 bg --- Virt. 140 bg 0.90496
Occ. 139 au --- Virt. 141 au -0.25512
Occ. 139 au --- Virt. 143 au -0.31006
----------------------------------------------------------------------------
Root 4 singlet bu 0.134478820 a.u. 3.6594 eV
----------------------------------------------------------------------------
Transition Moments X -0.18712 Y 0.05183 Z 0.00000
Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00338

    Occ.  134  au  ---  Virt.  140  bg     0.05369
Occ. 136 au --- Virt. 140 bg 0.95006
Occ. 138 bg --- Virt. 143 au -0.08186
Occ. 139 au --- Virt. 140 bg -0.12251
Occ. 139 au --- Virt. 144 bg 0.22482
----------------------------------------------------------------------------
Root 5 singlet ag 0.137809886 a.u. 3.7500 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX 1.17003 XY 3.58443 XZ -0.00000
Transition Moments YY -3.22660 YZ 0.00000 ZZ -0.22077
Dipole Oscillator Strength 0.00000

    Occ.  133  bg  ---  Virt.  140  bg    -0.19288
Occ. 133 bg --- Virt. 144 bg 0.05336
Occ. 134 au --- Virt. 143 au -0.05343
Occ. 138 bg --- Virt. 140 bg 0.10516
Occ. 139 au --- Virt. 141 au 0.87582
Occ. 139 au --- Virt. 143 au -0.41263
----------------------------------------------------------------------------
Root 6 singlet bu 0.138119440 a.u. 3.7584 eV
----------------------------------------------------------------------------
Transition Moments X -0.34446 Y -0.44835 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.02944

    Occ.  133  bg  ---  Virt.  143  au    -0.05436
Occ. 134 au --- Virt. 140 bg -0.20577
Occ. 134 au --- Virt. 144 bg 0.05563
Occ. 139 au --- Virt. 142 bg 0.97163
----------------------------------------------------------------------------
Root 7 singlet au 0.141360778 a.u. 3.8466 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.02366
Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00005

    Occ.  135  bu  ---  Virt.  140  bg     0.99670
----------------------------------------------------------------------------
Root 8 singlet ag 0.152544645 a.u. 4.1510 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 1.19035 XY 1.50152 XZ 0.00000
Transition Moments YY-45.60986 YZ 0.00000 ZZ -0.31774
Dipole Oscillator Strength 0.00000

    Occ.  132  bg  ---  Virt.  140  bg     0.23914
Occ. 133 bg --- Virt. 140 bg 0.39026
Occ. 133 bg --- Virt. 142 bg 0.05259
Occ. 134 au --- Virt. 141 au 0.06101
Occ. 138 bg --- Virt. 140 bg 0.30859
Occ. 139 au --- Virt. 141 au 0.37427
Occ. 139 au --- Virt. 143 au 0.72361
Occ. 139 au --- Virt. 148 au -0.07818
----------------------------------------------------------------------------
Root 9 singlet bu 0.153935118 a.u. 4.1888 eV
----------------------------------------------------------------------------
Transition Moments X -0.31860 Y -0.14423 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.01255

    Occ.  134  au  ---  Virt.  140  bg     0.95807
Occ. 136 au --- Virt. 142 bg -0.10312
Occ. 138 bg --- Virt. 141 au -0.11711
Occ. 138 bg --- Virt. 143 au 0.08768
Occ. 139 au --- Virt. 142 bg 0.20128
----------------------------------------------------------------------------
Root 10 singlet ag 0.154285445 a.u. 4.1983 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX -0.80459 XY -3.46012 XZ -0.00000
Transition Moments YY-24.79922 YZ 0.00000 ZZ 0.30765
Dipole Oscillator Strength 0.00000

    Occ.  132  bg  ---  Virt.  140  bg     0.08361
Occ. 133 bg --- Virt. 140 bg -0.87936
Occ. 136 au --- Virt. 141 au 0.07906
Occ. 136 au --- Virt. 143 au -0.07170
Occ. 138 bg --- Virt. 140 bg 0.13341
Occ. 138 bg --- Virt. 142 bg 0.15207
Occ. 139 au --- Virt. 143 au 0.39669
----------------------------------------------------------------------------
Root 11 singlet bu 0.163045098 a.u. 4.4367 eV
----------------------------------------------------------------------------
Transition Moments X 0.34409 Y -0.59494 Z -0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.05134

    Occ.  128  au  ---  Virt.  140  bg    -0.06743
Occ. 131 au --- Virt. 140 bg 0.23855
Occ. 136 au --- Virt. 140 bg -0.15956
Occ. 138 bg --- Virt. 141 au 0.10282
Occ. 138 bg --- Virt. 143 au 0.19004
Occ. 139 au --- Virt. 140 bg 0.07755
Occ. 139 au --- Virt. 144 bg 0.91386
----------------------------------------------------------------------------
Root 12 singlet bg 0.166766199 a.u. 4.5379 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ -0.04575
Transition Moments YY -0.00000 YZ -0.59407 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  136  au  ---  Virt.  146  bu    -0.08585
Occ. 138 bg --- Virt. 147 ag -0.11956
Occ. 139 au --- Virt. 146 bu -0.98802
----------------------------------------------------------------------------
Root 13 singlet au 0.166775579 a.u. 4.5382 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.03995
Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00018

    Occ.  136  au  ---  Virt.  147  ag    -0.08588
Occ. 138 bg --- Virt. 146 bu -0.11961
Occ. 139 au --- Virt. 147 ag -0.98801
----------------------------------------------------------------------------
Root 14 singlet bu 0.172676559 a.u. 4.6988 eV
----------------------------------------------------------------------------
Transition Moments X -0.58017 Y 0.43140 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.06017

    Occ.  128  au  ---  Virt.  145  bg     0.05070
Occ. 131 au --- Virt. 140 bg 0.07518
Occ. 131 au --- Virt. 145 bg -0.13930
Occ. 136 au --- Virt. 145 bg 0.17044
Occ. 139 au --- Virt. 145 bg 0.96073
----------------------------------------------------------------------------
Root 15 singlet bu 0.174538853 a.u. 4.7494 eV
----------------------------------------------------------------------------
Transition Moments X 0.34422 Y 1.66982 Z 0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.33823

    Occ.  131  au  ---  Virt.  140  bg    -0.91887
Occ. 136 au --- Virt. 144 bg -0.07228
Occ. 138 bg --- Virt. 141 au 0.22125
Occ. 138 bg --- Virt. 143 au 0.20631
Occ. 139 au --- Virt. 140 bg 0.06223
Occ. 139 au --- Virt. 144 bg 0.15953
Occ. 139 au --- Virt. 145 bg 0.07317
Occ. 139 au --- Virt. 149 bg 0.07297
----------------------------------------------------------------------------
Root 16 singlet bg 0.175444737 a.u. 4.7741 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ 0.06166
Transition Moments YY -0.00000 YZ 0.38358 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  135  bu  ---  Virt.  141  au    -0.08965
Occ. 135 bu --- Virt. 143 au -0.10622
Occ. 135 bu --- Virt. 148 au -0.08140
Occ. 135 bu --- Virt. 176 au 0.06692
Occ. 137 ag --- Virt. 142 bg -0.07761
Occ. 137 ag --- Virt. 144 bg -0.09197
Occ. 137 ag --- Virt. 145 bg -0.97489
----------------------------------------------------------------------------
Root 17 singlet ag 0.175802473 a.u. 4.7838 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX -0.71387 XY -0.70905 XZ -0.00000
Transition Moments YY-11.09540 YZ -0.00000 ZZ -0.00371
Dipole Oscillator Strength 0.00000

    Occ.  132  bg  ---  Virt.  140  bg    -0.73260
Occ. 138 bg --- Virt. 140 bg 0.08611
Occ. 138 bg --- Virt. 142 bg 0.06781
Occ. 139 au --- Virt. 143 au 0.09186
Occ. 139 au --- Virt. 148 au -0.65216
----------------------------------------------------------------------------
Root 18 singlet bg 0.181043058 a.u. 4.9264 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.07078
Transition Moments YY -0.00000 YZ -0.08300 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  130  ag  ---  Virt.  140  bg     0.99702
----------------------------------------------------------------------------
Root 19 singlet au 0.181100607 a.u. 4.9280 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00510
Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  129  bu  ---  Virt.  140  bg    -0.99695
----------------------------------------------------------------------------
Root 20 singlet au 0.182533395 a.u. 4.9670 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.00040
Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  135  bu  ---  Virt.  145  bg     0.24631
Occ. 137 ag --- Virt. 141 au 0.75407
Occ. 137 ag --- Virt. 143 au 0.57179
Occ. 137 ag --- Virt. 148 au 0.19486
----------------------------------------------------------------------------
Root 21 singlet bu 0.187341243 a.u. 5.0978 eV
----------------------------------------------------------------------------
Transition Moments X -0.57443 Y -0.68767 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.10027

    Occ.  131  au  ---  Virt.  140  bg     0.11542
Occ. 133 bg --- Virt. 141 au -0.14927
Occ. 133 bg --- Virt. 143 au -0.21879
Occ. 133 bg --- Virt. 148 au 0.09595
Occ. 134 au --- Virt. 140 bg 0.14686
Occ. 134 au --- Virt. 144 bg 0.21749
Occ. 136 au --- Virt. 142 bg 0.18700
Occ. 136 au --- Virt. 144 bg 0.05805
Occ. 138 bg --- Virt. 141 au 0.79918
Occ. 138 bg --- Virt. 143 au -0.38691
----------------------------------------------------------------------------
Root 22 singlet ag 0.187525289 a.u. 5.1028 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX -1.38583 XY -4.92834 XZ 0.00000
Transition Moments YY -5.04000 YZ -0.00000 ZZ 0.20482
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg     0.08211
Occ. 132 bg --- Virt. 140 bg 0.10813
Occ. 133 bg --- Virt. 140 bg -0.14393
Occ. 133 bg --- Virt. 144 bg -0.21813
Occ. 134 au --- Virt. 141 au 0.17004
Occ. 134 au --- Virt. 143 au 0.20060
Occ. 134 au --- Virt. 148 au -0.09717
Occ. 136 au --- Virt. 141 au -0.22001
Occ. 138 bg --- Virt. 142 bg -0.84281
Occ. 139 au --- Virt. 148 au -0.24573
----------------------------------------------------------------------------
Root 23 singlet ag 0.191326381 a.u. 5.2063 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.00000
Transition Moments XX -1.54173 XY -4.33818 XZ 0.00000
Transition Moments YY-29.72155 YZ -0.00000 ZZ -0.18148
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg    -0.17793
Occ. 132 bg --- Virt. 140 bg -0.49471
Occ. 133 bg --- Virt. 144 bg -0.08079
Occ. 134 au --- Virt. 141 au 0.07138
Occ. 134 au --- Virt. 143 au 0.07357
Occ. 136 au --- Virt. 141 au 0.24894
Occ. 136 au --- Virt. 143 au 0.27111
Occ. 138 bg --- Virt. 140 bg 0.12956
Occ. 138 bg --- Virt. 142 bg -0.26626
Occ. 138 bg --- Virt. 144 bg -0.23803
Occ. 138 bg --- Virt. 149 bg -0.05301
Occ. 139 au --- Virt. 141 au 0.09487
Occ. 139 au --- Virt. 143 au 0.12888
Occ. 139 au --- Virt. 148 au 0.60497
----------------------------------------------------------------------------
Root 24 singlet bg 0.191444756 a.u. 5.2095 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.07496
Transition Moments YY -0.00000 YZ 0.13072 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  137  ag  ---  Virt.  142  bg     0.99587
Occ. 137 ag --- Virt. 145 bg -0.07219
----------------------------------------------------------------------------
Root 25 singlet au 0.192381304 a.u. 5.2350 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.01190
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00002

    Occ.  135  bu  ---  Virt.  145  bg    -0.09909
Occ. 137 ag --- Virt. 141 au 0.63150
Occ. 137 ag --- Virt. 143 au -0.76536
Occ. 137 ag --- Virt. 148 au -0.06302
----------------------------------------------------------------------------
Root 26 singlet bu 0.198380124 a.u. 5.3982 eV
----------------------------------------------------------------------------
Transition Moments X -0.45654 Y 0.08169 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.02845

    Occ.  121  au  ---  Virt.  140  bg     0.05614
Occ. 128 au --- Virt. 140 bg 0.37128
Occ. 131 au --- Virt. 140 bg 0.15695
Occ. 133 bg --- Virt. 141 au 0.18031
Occ. 133 bg --- Virt. 143 au 0.07024
Occ. 133 bg --- Virt. 148 au -0.05722
Occ. 134 au --- Virt. 140 bg -0.05100
Occ. 134 au --- Virt. 142 bg 0.11375
Occ. 134 au --- Virt. 144 bg -0.11899
Occ. 136 au --- Virt. 140 bg 0.06482
Occ. 136 au --- Virt. 142 bg -0.50383
Occ. 136 au --- Virt. 144 bg 0.09396
Occ. 138 bg --- Virt. 141 au 0.43337
Occ. 138 bg --- Virt. 143 au 0.51069
Occ. 138 bg --- Virt. 148 au 0.05509
Occ. 139 au --- Virt. 140 bg -0.09511
Occ. 139 au --- Virt. 144 bg -0.12857
Occ. 139 au --- Virt. 149 bg 0.06890
----------------------------------------------------------------------------
Root 27 singlet ag 0.199212403 a.u. 5.4208 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.56463 XY 2.87986 XZ -0.00000
Transition Moments YY 6.00705 YZ -0.00000 ZZ 0.08395
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg     0.06024
Occ. 132 bg --- Virt. 140 bg 0.08775
Occ. 133 bg --- Virt. 144 bg 0.13709
Occ. 134 au --- Virt. 141 au -0.11804
Occ. 134 au --- Virt. 143 au -0.13603
Occ. 134 au --- Virt. 148 au 0.05727
Occ. 136 au --- Virt. 141 au 0.82790
Occ. 136 au --- Virt. 143 au -0.34918
Occ. 138 bg --- Virt. 142 bg -0.29514
Occ. 138 bg --- Virt. 144 bg 0.14518
Occ. 139 au --- Virt. 148 au -0.08941
----------------------------------------------------------------------------
Root 28 singlet bu 0.200069516 a.u. 5.4442 eV
----------------------------------------------------------------------------
Transition Moments X 0.42577 Y 0.19083 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.02904

    Occ.  128  au  ---  Virt.  140  bg    -0.23744
Occ. 131 au --- Virt. 140 bg -0.11666
Occ. 133 bg --- Virt. 143 au 0.12270
Occ. 134 au --- Virt. 144 bg -0.08654
Occ. 136 au --- Virt. 142 bg -0.76560
Occ. 136 au --- Virt. 144 bg -0.09848
Occ. 138 bg --- Virt. 143 au -0.53263
Occ. 138 bg --- Virt. 148 au -0.05367
Occ. 139 au --- Virt. 140 bg 0.05748
Occ. 139 au --- Virt. 144 bg 0.07800
----------------------------------------------------------------------------
Root 29 singlet ag 0.205037971 a.u. 5.5794 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.03800 XY -3.47991 XZ -0.00000
Transition Moments YY 3.20183 YZ -0.00000 ZZ -0.00564
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg    -0.39927
Occ. 132 bg --- Virt. 140 bg -0.09420
Occ. 133 bg --- Virt. 142 bg -0.05031
Occ. 134 au --- Virt. 141 au -0.07773
Occ. 136 au --- Virt. 141 au -0.26533
Occ. 136 au --- Virt. 143 au -0.77318
Occ. 136 au --- Virt. 148 au -0.05915
Occ. 138 bg --- Virt. 142 bg -0.09402
Occ. 138 bg --- Virt. 144 bg -0.35079
Occ. 138 bg --- Virt. 145 bg 0.05001
Occ. 139 au --- Virt. 148 au 0.08824
----------------------------------------------------------------------------
Root 30 singlet au 0.206528976 a.u. 5.6199 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z -0.08529
Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00100

    Occ.  131  au  ---  Virt.  147  ag     0.10368
Occ. 132 bg --- Virt. 146 bu 0.12484
Occ. 136 au --- Virt. 147 ag 0.46347
Occ. 138 bg --- Virt. 146 bu 0.85319
Occ. 139 au --- Virt. 147 ag -0.15104
----------------------------------------------------------------------------
Root 31 singlet bg 0.206531897 a.u. 5.6200 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -0.11060
Transition Moments YY -0.00000 YZ -1.16589 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  131  au  ---  Virt.  146  bu    -0.10370
Occ. 132 bg --- Virt. 147 ag -0.12487
Occ. 136 au --- Virt. 146 bu -0.46374
Occ. 138 bg --- Virt. 147 ag -0.85300
Occ. 139 au --- Virt. 146 bu 0.15098
----------------------------------------------------------------------------
Root 32 singlet ag 0.208099720 a.u. 5.6627 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.56042 XY 1.37102 XZ 0.00000
Transition Moments YY -4.99862 YZ 0.00000 ZZ -0.06719
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg     0.22079
Occ. 132 bg --- Virt. 145 bg 0.13768
Occ. 138 bg --- Virt. 144 bg -0.26429
Occ. 138 bg --- Virt. 145 bg -0.92323
----------------------------------------------------------------------------
Root 33 singlet bg 0.208315491 a.u. 5.6686 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -0.10241
Transition Moments YY -0.00000 YZ 0.06574 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  126  ag  ---  Virt.  140  bg    -0.23125
Occ. 137 ag --- Virt. 140 bg 0.05301
Occ. 137 ag --- Virt. 144 bg -0.96155
Occ. 137 ag --- Virt. 145 bg 0.09414
Occ. 137 ag --- Virt. 149 bg -0.07075
----------------------------------------------------------------------------
Root 34 singlet ag 0.209503619 a.u. 5.7009 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.74142 XY 4.17376 XZ -0.00000
Transition Moments YY-12.18289 YZ 0.00000 ZZ -0.28316
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  140  bg     0.73462
Occ. 133 bg --- Virt. 142 bg 0.06391
Occ. 134 au --- Virt. 143 au -0.06206
Occ. 136 au --- Virt. 143 au -0.12170
Occ. 138 bg --- Virt. 144 bg -0.54337
Occ. 138 bg --- Virt. 145 bg 0.33987
----------------------------------------------------------------------------
Root 35 singlet au 0.210103236 a.u. 5.7172 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00411
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  135  bu  ---  Virt.  142  bg     0.07978
Occ. 135 bu --- Virt. 144 bg 0.08019
Occ. 135 bu --- Virt. 145 bg 0.90121
Occ. 137 ag --- Virt. 141 au -0.15964
Occ. 137 ag --- Virt. 143 au -0.27558
Occ. 137 ag --- Virt. 148 au 0.23989
Occ. 137 ag --- Virt. 176 au -0.07710
----------------------------------------------------------------------------
Root 36 singlet bu 0.210259963 a.u. 5.7215 eV
----------------------------------------------------------------------------
Transition Moments X -0.25270 Y -0.78204 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.09468

    Occ.  121  au  ---  Virt.  140  bg     0.07615
Occ. 128 au --- Virt. 140 bg -0.87012
Occ. 132 bg --- Virt. 143 au 0.06566
Occ. 133 bg --- Virt. 141 au 0.12701
Occ. 134 au --- Virt. 142 bg 0.08578
Occ. 134 au --- Virt. 144 bg -0.05490
Occ. 136 au --- Virt. 140 bg 0.05782
Occ. 136 au --- Virt. 144 bg 0.19304
Occ. 138 bg --- Virt. 141 au 0.15885
Occ. 138 bg --- Virt. 143 au 0.30588
Occ. 139 au --- Virt. 140 bg -0.08553
Occ. 139 au --- Virt. 144 bg -0.10045
----------------------------------------------------------------------------
Root 37 singlet bg 0.211060384 a.u. 5.7432 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ 0.21532
Transition Moments YY 0.00000 YZ -0.36222 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  124  ag  ---  Virt.  140  bg    -0.21697
Occ. 125 bu --- Virt. 141 au 0.05337
Occ. 126 ag --- Virt. 140 bg 0.93691
Occ. 135 bu --- Virt. 141 au 0.05321
Occ. 137 ag --- Virt. 144 bg -0.23956
----------------------------------------------------------------------------
Root 38 singlet au 0.212212671 a.u. 5.7746 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.04923
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00034

    Occ.  123  bu  ---  Virt.  140  bg    -0.25136
Occ. 125 bu --- Virt. 140 bg 0.95679
Occ. 126 ag --- Virt. 141 au 0.05854
Occ. 135 bu --- Virt. 145 bg -0.05174
----------------------------------------------------------------------------
Root 39 singlet bg 0.219293342 a.u. 5.9673 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.28029
Transition Moments YY 0.00000 YZ -0.65237 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  124  ag  ---  Virt.  140  bg     0.15233
Occ. 135 bu --- Virt. 141 au 0.82755
Occ. 135 bu --- Virt. 143 au 0.49687
Occ. 135 bu --- Virt. 148 au 0.14213
Occ. 137 ag --- Virt. 145 bg -0.14285
----------------------------------------------------------------------------
Root 40 singlet ag 0.221441294 a.u. 6.0257 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 1.41042 XY 6.99871 XZ 0.00000
Transition Moments YY -0.94797 YZ -0.00000 ZZ 0.29302
Dipole Oscillator Strength 0.00000

    Occ.  111  bg  ---  Virt.  140  bg    -0.05071
Occ. 116 bg --- Virt. 140 bg 0.05050
Occ. 120 bg --- Virt. 140 bg -0.09767
Occ. 122 bg --- Virt. 140 bg -0.43441
Occ. 127 bg --- Virt. 140 bg -0.37647
Occ. 131 au --- Virt. 141 au -0.06825
Occ. 131 au --- Virt. 143 au -0.06496
Occ. 132 bg --- Virt. 140 bg 0.22720
Occ. 133 bg --- Virt. 142 bg 0.20314
Occ. 134 au --- Virt. 141 au 0.23881
Occ. 134 au --- Virt. 143 au -0.07691
Occ. 136 au --- Virt. 141 au 0.20205
Occ. 136 au --- Virt. 143 au 0.24516
Occ. 137 ag --- Virt. 147 ag -0.12027
Occ. 138 bg --- Virt. 140 bg -0.06414
Occ. 138 bg --- Virt. 142 bg 0.05109
Occ. 138 bg --- Virt. 144 bg -0.52203
Occ. 138 bg --- Virt. 149 bg 0.06504
Occ. 139 au --- Virt. 143 au -0.05669
Occ. 139 au --- Virt. 148 au -0.21675
----------------------------------------------------------------------------
Root 41 singlet bg 0.221851834 a.u. 6.0369 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -0.97857
Transition Moments YY -0.00000 YZ 1.86168 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  107  ag  ---  Virt.  140  bg    -0.05255
Occ. 124 ag --- Virt. 140 bg -0.95264
Occ. 126 ag --- Virt. 140 bg -0.23336
Occ. 135 bu --- Virt. 141 au 0.14591
----------------------------------------------------------------------------
Root 42 singlet au 0.222440968 a.u. 6.0529 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.26373
Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.01031

    Occ.  115  bu  ---  Virt.  140  bg    -0.05035
Occ. 123 bu --- Virt. 140 bg 0.94994
Occ. 125 bu --- Virt. 140 bg 0.25937
Occ. 137 ag --- Virt. 148 au -0.10217
----------------------------------------------------------------------------
Root 43 singlet bu 0.222543605 a.u. 6.0557 eV
----------------------------------------------------------------------------
Transition Moments X -0.00123 Y -0.03877 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00022

    Occ.  137  ag  ---  Virt.  146  bu     0.99873
----------------------------------------------------------------------------
Root 44 singlet ag 0.222576788 a.u. 6.0566 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -0.30993 XY -0.85429 XZ -0.00000
Transition Moments YY -0.07240 YZ 0.00000 ZZ -0.01470
Dipole Oscillator Strength 0.00000

    Occ.  122  bg  ---  Virt.  140  bg     0.06080
Occ. 137 ag --- Virt. 147 ag -0.99262
Occ. 138 bg --- Virt. 144 bg 0.05854
----------------------------------------------------------------------------
Root 45 singlet bu 0.223167252 a.u. 6.0727 eV
----------------------------------------------------------------------------
Transition Moments X -0.47487 Y -0.50314 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.07121

    Occ.  121  au  ---  Virt.  140  bg     0.17803
Occ. 128 au --- Virt. 140 bg -0.10178
Occ. 131 au --- Virt. 140 bg 0.06024
Occ. 132 bg --- Virt. 141 au -0.06400
Occ. 133 bg --- Virt. 141 au 0.20769
Occ. 133 bg --- Virt. 143 au -0.05154
Occ. 134 au --- Virt. 142 bg 0.20006
Occ. 136 au --- Virt. 142 bg 0.06910
Occ. 136 au --- Virt. 144 bg -0.88155
Occ. 136 au --- Virt. 145 bg 0.05173
Occ. 138 bg --- Virt. 141 au 0.06452
Occ. 138 bg --- Virt. 148 au 0.22333
Occ. 139 au --- Virt. 140 bg -0.05823
Occ. 139 au --- Virt. 144 bg -0.05204
----------------------------------------------------------------------------
Root 46 singlet au 0.225231007 a.u. 6.1289 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z 0.05129
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00040

    Occ.  135  bu  ---  Virt.  142  bg     0.98965
Occ. 137 ag --- Virt. 148 au -0.11761
----------------------------------------------------------------------------
Root 47 singlet bg 0.226533011 a.u. 6.1643 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.14926
Transition Moments YY 0.00000 YZ -0.35074 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  135  bu  ---  Virt.  141  au     0.51960
Occ. 135 bu --- Virt. 143 au -0.84749
Occ. 135 bu --- Virt. 148 au -0.06194
----------------------------------------------------------------------------
Root 48 singlet au 0.227401406 a.u. 6.1879 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.04413
Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00030

    Occ.  123  bu  ---  Virt.  140  bg     0.11630
Occ. 135 bu --- Virt. 142 bg 0.09900
Occ. 135 bu --- Virt. 144 bg -0.06481
Occ. 135 bu --- Virt. 145 bg -0.29191
Occ. 137 ag --- Virt. 141 au -0.06882
Occ. 137 ag --- Virt. 143 au -0.09818
Occ. 137 ag --- Virt. 148 au 0.93300
----------------------------------------------------------------------------
Root 49 singlet bu 0.227822426 a.u. 6.1994 eV
----------------------------------------------------------------------------
Transition Moments X -0.02636 Y 0.61034 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.05668

    Occ.  121  au  ---  Virt.  140  bg     0.17937
Occ. 132 bg --- Virt. 141 au 0.05636
Occ. 133 bg --- Virt. 141 au -0.51225
Occ. 134 au --- Virt. 142 bg 0.56209
Occ. 134 au --- Virt. 144 bg -0.05924
Occ. 136 au --- Virt. 144 bg -0.07451
Occ. 136 au --- Virt. 145 bg 0.08027
Occ. 138 bg --- Virt. 143 au 0.06514
Occ. 138 bg --- Virt. 148 au -0.46247
Occ. 139 au --- Virt. 149 bg -0.36845
----------------------------------------------------------------------------
Root 50 singlet ag 0.227825153 a.u. 6.1994 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z 0.00000
Transition Moments XX -0.43632 XY -1.83179 XZ -0.00000
Transition Moments YY -8.27893 YZ -0.00000 ZZ 0.21395
Dipole Oscillator Strength 0.00000

    Occ.  122  bg  ---  Virt.  140  bg    -0.07358
Occ. 133 bg --- Virt. 142 bg 0.65020
Occ. 133 bg --- Virt. 144 bg -0.07879
Occ. 134 au --- Virt. 141 au -0.72863
Occ. 134 au --- Virt. 143 au 0.13463
Occ. 136 au --- Virt. 143 au 0.06349
Occ. 138 bg --- Virt. 142 bg -0.05047
----------------------------------------------------------------------------
Root 51 singlet bu 0.228274609 a.u. 6.2117 eV
----------------------------------------------------------------------------
Transition Moments X -0.19046 Y 0.36385 Z 0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.02567

    Occ.  121  au  ---  Virt.  140  bg     0.16022
Occ. 128 au --- Virt. 140 bg 0.05456
Occ. 132 bg --- Virt. 141 au 0.06793
Occ. 132 bg --- Virt. 143 au 0.05864
Occ. 133 bg --- Virt. 141 au 0.47562
Occ. 133 bg --- Virt. 143 au -0.25222
Occ. 134 au --- Virt. 142 bg -0.38686
Occ. 134 au --- Virt. 144 bg 0.06285
Occ. 136 au --- Virt. 144 bg -0.05128
Occ. 136 au --- Virt. 145 bg 0.15553
Occ. 138 bg --- Virt. 148 au -0.50347
Occ. 139 au --- Virt. 149 bg -0.47170
----------------------------------------------------------------------------
Root 52 singlet bg 0.228402856 a.u. 6.2152 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ 0.04418
Transition Moments YY -0.00000 YZ 0.40637 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  131  au  ---  Virt.  146  bu     0.06233
Occ. 132 bg --- Virt. 147 ag 0.07727
Occ. 136 au --- Virt. 146 bu 0.86130
Occ. 138 bg --- Virt. 147 ag -0.49515
----------------------------------------------------------------------------
Root 53 singlet au 0.228407345 a.u. 6.2153 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.03197
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00016

    Occ.  131  au  ---  Virt.  147  ag     0.06243
Occ. 132 bg --- Virt. 146 bu 0.07739
Occ. 136 au --- Virt. 147 ag 0.86148
Occ. 138 bg --- Virt. 146 bu -0.49490
----------------------------------------------------------------------------
Root 54 singlet bu 0.231494822 a.u. 6.2993 eV
----------------------------------------------------------------------------
Transition Moments X 0.27203 Y 0.92675 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.14397

    Occ.  121  au  ---  Virt.  140  bg     0.65900
Occ. 131 au --- Virt. 142 bg 0.06433
Occ. 131 au --- Virt. 145 bg -0.05437
Occ. 132 bg --- Virt. 143 au -0.15524
Occ. 133 bg --- Virt. 141 au -0.16584
Occ. 133 bg --- Virt. 143 au -0.33548
Occ. 134 au --- Virt. 142 bg -0.18059
Occ. 134 au --- Virt. 144 bg -0.07630
Occ. 136 au --- Virt. 142 bg -0.08799
Occ. 136 au --- Virt. 145 bg -0.42351
Occ. 138 bg --- Virt. 141 au -0.07057
Occ. 138 bg --- Virt. 148 au -0.14381
Occ. 139 au --- Virt. 149 bg 0.33943
----------------------------------------------------------------------------
Root 55 singlet bg 0.232107475 a.u. 6.3160 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.20964
Transition Moments YY 0.00000 YZ 0.96627 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  138  bg  ---  Virt.  150  ag    -0.05245
Occ. 139 au --- Virt. 151 bu -0.97188
Occ. 139 au --- Virt. 152 bu 0.18475
Occ. 139 au --- Virt. 154 bu -0.05692
Occ. 139 au --- Virt. 156 bu 0.06833
----------------------------------------------------------------------------
Root 56 singlet ag 0.232147527 a.u. 6.3171 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX -1.16578 XY -5.95818 XZ 0.00000
Transition Moments YY-17.15735 YZ 0.00000 ZZ 0.70224
Dipole Oscillator Strength 0.00000

    Occ.  116  bg  ---  Virt.  140  bg    -0.07251
Occ. 120 bg --- Virt. 140 bg -0.13444
Occ. 122 bg --- Virt. 140 bg -0.76295
Occ. 127 bg --- Virt. 140 bg 0.14298
Occ. 131 au --- Virt. 141 au 0.10434
Occ. 132 bg --- Virt. 140 bg -0.10476
Occ. 132 bg --- Virt. 142 bg 0.07670
Occ. 133 bg --- Virt. 142 bg -0.31467
Occ. 133 bg --- Virt. 144 bg -0.12555
Occ. 134 au --- Virt. 141 au -0.22648
Occ. 134 au --- Virt. 143 au -0.31166
Occ. 134 au --- Virt. 148 au -0.05503
Occ. 136 au --- Virt. 141 au -0.11830
Occ. 136 au --- Virt. 148 au -0.05323
Occ. 138 bg --- Virt. 142 bg -0.07147
Occ. 138 bg --- Virt. 144 bg 0.14565
Occ. 139 au --- Virt. 148 au 0.10223
----------------------------------------------------------------------------
Root 57 singlet bu 0.233258445 a.u. 6.3473 eV
----------------------------------------------------------------------------
Transition Moments X -0.09609 Y 0.78255 Z -0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.09667

    Occ.  121  au  ---  Virt.  140  bg    -0.48439
Occ. 127 bg --- Virt. 143 au 0.05162
Occ. 128 au --- Virt. 140 bg -0.05942
Occ. 128 au --- Virt. 142 bg -0.06107
Occ. 131 au --- Virt. 142 bg 0.11900
Occ. 131 au --- Virt. 144 bg -0.07249
Occ. 131 au --- Virt. 145 bg -0.05418
Occ. 132 bg --- Virt. 141 au 0.23940
Occ. 132 bg --- Virt. 143 au 0.07617
Occ. 133 bg --- Virt. 141 au -0.25926
Occ. 133 bg --- Virt. 143 au -0.58380
Occ. 133 bg --- Virt. 148 au -0.09587
Occ. 134 au --- Virt. 142 bg -0.15165
Occ. 134 au --- Virt. 144 bg -0.22227
Occ. 136 au --- Virt. 142 bg -0.12937
Occ. 136 au --- Virt. 144 bg -0.15473
Occ. 136 au --- Virt. 145 bg -0.23372
Occ. 138 bg --- Virt. 143 au 0.14151
Occ. 138 bg --- Virt. 148 au 0.11752
Occ. 139 au --- Virt. 149 bg -0.17202
----------------------------------------------------------------------------
Root 58 singlet bu 0.233477125 a.u. 6.3532 eV
----------------------------------------------------------------------------
Transition Moments X 0.18680 Y 0.39039 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.02915

    Occ.  114  au  ---  Virt.  140  bg    -0.10252
Occ. 117 au --- Virt. 140 bg -0.08128
Occ. 121 au --- Virt. 140 bg 0.45274
Occ. 131 au --- Virt. 142 bg 0.10006
Occ. 132 bg --- Virt. 141 au 0.32364
Occ. 132 bg --- Virt. 143 au 0.17903
Occ. 133 bg --- Virt. 141 au -0.18197
Occ. 133 bg --- Virt. 143 au 0.09129
Occ. 134 au --- Virt. 142 bg -0.18532
Occ. 136 au --- Virt. 144 bg 0.10402
Occ. 136 au --- Virt. 145 bg 0.15129
Occ. 138 bg --- Virt. 148 au 0.56124
Occ. 139 au --- Virt. 149 bg -0.42091
----------------------------------------------------------------------------
Root 59 singlet ag 0.233646794 a.u. 6.3579 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.63165 XY 2.14014 XZ 0.00000
Transition Moments YY 15.29519 YZ -0.00000 ZZ -0.13791
Dipole Oscillator Strength 0.00000

    Occ.  116  bg  ---  Virt.  140  bg    -0.06784
Occ. 120 bg --- Virt. 140 bg -0.11120
Occ. 122 bg --- Virt. 140 bg -0.39358
Occ. 127 bg --- Virt. 140 bg 0.11407
Occ. 127 bg --- Virt. 142 bg 0.06500
Occ. 128 au --- Virt. 143 au -0.08608
Occ. 131 au --- Virt. 141 au -0.08640
Occ. 132 bg --- Virt. 140 bg -0.06179
Occ. 132 bg --- Virt. 142 bg -0.09946
Occ. 133 bg --- Virt. 142 bg 0.11379
Occ. 133 bg --- Virt. 144 bg 0.27464
Occ. 134 au --- Virt. 141 au 0.18952
Occ. 134 au --- Virt. 143 au 0.74035
Occ. 134 au --- Virt. 148 au 0.10825
Occ. 136 au --- Virt. 143 au -0.17887
Occ. 136 au --- Virt. 148 au 0.09083
Occ. 138 bg --- Virt. 142 bg 0.09768
Occ. 138 bg --- Virt. 144 bg 0.14291
Occ. 139 au --- Virt. 148 au 0.07474
----------------------------------------------------------------------------
Root 60 singlet au 0.233690725 a.u. 6.3591 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z 0.20604
Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00661

    Occ.  138  bg  ---  Virt.  151  bu     0.06436
Occ. 139 au --- Virt. 150 ag 0.96349
Occ. 139 au --- Virt. 153 ag -0.23144
Occ. 139 au --- Virt. 157 ag -0.06601
----------------------------------------------------------------------------
Root 61 singlet bu 0.234653882 a.u. 6.3853 eV
----------------------------------------------------------------------------
Transition Moments X -0.73736 Y 0.35954 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.10528

    Occ.  121  au  ---  Virt.  140  bg    -0.06835
Occ. 128 au --- Virt. 145 bg 0.06457
Occ. 131 au --- Virt. 145 bg -0.21362
Occ. 132 bg --- Virt. 141 au 0.10691
Occ. 132 bg --- Virt. 143 au 0.11894
Occ. 133 bg --- Virt. 141 au 0.15490
Occ. 133 bg --- Virt. 143 au 0.34208
Occ. 133 bg --- Virt. 148 au 0.06847
Occ. 134 au --- Virt. 142 bg 0.07324
Occ. 134 au --- Virt. 144 bg 0.20973
Occ. 136 au --- Virt. 142 bg 0.05410
Occ. 136 au --- Virt. 145 bg -0.77512
Occ. 139 au --- Virt. 145 bg 0.09740
Occ. 139 au --- Virt. 149 bg -0.28323
----------------------------------------------------------------------------
Root 62 singlet au 0.236473952 a.u. 6.4348 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.02670
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00011

    Occ.  133  bg  ---  Virt.  146  bu     0.70169
Occ. 134 au --- Virt. 147 ag 0.70645
----------------------------------------------------------------------------
Root 63 singlet bg 0.236477303 a.u. 6.4349 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -0.00000 XY -0.00000 XZ 0.17893
Transition Moments YY 0.00000 YZ 0.45417 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  133  bg  ---  Virt.  147  ag    -0.70145
Occ. 134 au --- Virt. 146 bu -0.70675
----------------------------------------------------------------------------
Root 64 singlet ag 0.237711747 a.u. 6.4685 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX 0.17920 XY 0.63545 XZ -0.00000
Transition Moments YY -1.70580 YZ -0.00000 ZZ -0.37608
Dipole Oscillator Strength 0.00000

    Occ.  116  bg  ---  Virt.  140  bg    -0.08765
Occ. 120 bg --- Virt. 140 bg -0.96172
Occ. 122 bg --- Virt. 140 bg 0.20171
Occ. 136 au --- Virt. 148 au 0.09505
----------------------------------------------------------------------------
Root 65 singlet ag 0.238984736 a.u. 6.5031 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00000
Transition Moments XX -0.18945 XY 0.60117 XZ -0.00000
Transition Moments YY-10.43306 YZ 0.00000 ZZ 0.12048
Dipole Oscillator Strength 0.00000

    Occ.  122  bg  ---  Virt.  140  bg     0.05033
Occ. 131 au --- Virt. 141 au 0.56376
Occ. 131 au --- Virt. 143 au -0.21246
Occ. 132 bg --- Virt. 142 bg 0.69568
Occ. 133 bg --- Virt. 142 bg -0.09092
Occ. 133 bg --- Virt. 144 bg 0.26259
Occ. 134 au --- Virt. 143 au 0.14407
Occ. 134 au --- Virt. 148 au 0.07777
Occ. 136 au --- Virt. 143 au 0.09604
Occ. 136 au --- Virt. 148 au 0.12079
Occ. 138 bg --- Virt. 144 bg -0.08013
----------------------------------------------------------------------------
Root 66 singlet bu 0.239311222 a.u. 6.5120 eV
----------------------------------------------------------------------------
Transition Moments X -0.06003 Y -0.33647 Z -0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.01864

    Occ.  117  au  ---  Virt.  140  bg    -0.05473
Occ. 121 au --- Virt. 140 bg 0.05557
Occ. 131 au --- Virt. 142 bg -0.55092
Occ. 132 bg --- Virt. 141 au -0.57941
Occ. 132 bg --- Virt. 143 au 0.37624
Occ. 133 bg --- Virt. 143 au -0.15120
Occ. 133 bg --- Virt. 148 au -0.08557
Occ. 134 au --- Virt. 144 bg -0.30938
Occ. 136 au --- Virt. 142 bg 0.08280
Occ. 136 au --- Virt. 144 bg 0.09076
Occ. 136 au --- Virt. 145 bg -0.08946
Occ. 138 bg --- Virt. 143 au -0.05467
Occ. 138 bg --- Virt. 148 au 0.12147
Occ. 139 au --- Virt. 149 bg -0.17081
----------------------------------------------------------------------------
Root 67 singlet au 0.240858680 a.u. 6.5541 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y 0.00000 Z -0.06279
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
Dipole Oscillator Strength 0.00063

    Occ.  129  bu  ---  Virt.  142  bg    -0.68179
Occ. 130 ag --- Virt. 141 au -0.67535
Occ. 130 ag --- Virt. 143 au 0.25360
----------------------------------------------------------------------------
Root 68 singlet bg 0.240861937 a.u. 6.5542 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z 0.00000
Transition Moments XX 0.00000 XY -0.00000 XZ 0.07371
Transition Moments YY -0.00000 YZ -0.82981 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  129  bu  ---  Virt.  141  au     0.67184
Occ. 129 bu --- Virt. 143 au -0.25402
Occ. 130 ag --- Virt. 142 bg 0.68569
----------------------------------------------------------------------------
Root 69 singlet ag 0.241199937 a.u. 6.5634 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -0.16127 XY -0.36184 XZ -0.00000
Transition Moments YY 3.91660 YZ 0.00000 ZZ 0.31055
Dipole Oscillator Strength 0.00000

    Occ.  109  bg  ---  Virt.  140  bg    -0.05774
Occ. 116 bg --- Virt. 140 bg -0.08583
Occ. 120 bg --- Virt. 140 bg 0.11941
Occ. 127 bg --- Virt. 140 bg -0.06027
Occ. 132 bg --- Virt. 142 bg -0.08396
Occ. 132 bg --- Virt. 144 bg -0.06094
Occ. 133 bg --- Virt. 142 bg -0.15957
Occ. 133 bg --- Virt. 144 bg -0.19869
Occ. 134 au --- Virt. 141 au -0.14771
Occ. 136 au --- Virt. 148 au 0.92184
Occ. 138 bg --- Virt. 144 bg -0.05526
----------------------------------------------------------------------------
Root 70 singlet au 0.242570891 a.u. 6.6007 eV
----------------------------------------------------------------------------
Transition Moments X -0.00000 Y -0.00000 Z -0.00524
Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  130  ag  ---  Virt.  143  au    -0.05713
Occ. 135 bu --- Virt. 144 bg 0.98444
Occ. 135 bu --- Virt. 145 bg -0.10106
Occ. 135 bu --- Virt. 149 bg 0.05746
----------------------------------------------------------------------------
Root 71 singlet au 0.243620729 a.u. 6.6293 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.11318
Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00208

    Occ.  138  bg  ---  Virt.  152  bu    -0.05513
Occ. 139 au --- Virt. 150 ag -0.23491
Occ. 139 au --- Virt. 153 ag -0.96347
----------------------------------------------------------------------------
Root 72 singlet bg 0.244158761 a.u. 6.6439 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.40665
Transition Moments YY -0.00000 YZ -1.58780 ZZ 0.00000
Dipole Oscillator Strength 0.00000

    Occ.  139  au  ---  Virt.  151  bu     0.18916
Occ. 139 au --- Virt. 152 bu 0.97809
----------------------------------------------------------------------------
Root 73 singlet ag 0.245352583 a.u. 6.6764 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX 0.55580 XY 2.00346 XZ -0.00000
Transition Moments YY 1.11702 YZ 0.00000 ZZ -0.05803
Dipole Oscillator Strength 0.00000

    Occ.  131  au  ---  Virt.  141  au     0.76560
Occ. 131 au --- Virt. 143 au 0.08772
Occ. 132 bg --- Virt. 142 bg -0.62233
Occ. 133 bg --- Virt. 144 bg 0.07205
----------------------------------------------------------------------------
Root 74 singlet bu 0.245875892 a.u. 6.6906 eV
----------------------------------------------------------------------------
Transition Moments X -0.19633 Y 0.47679 Z -0.00000
Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.04358

    Occ.  131  au  ---  Virt.  142  bg     0.74943
Occ. 132 bg --- Virt. 141 au -0.59736
Occ. 132 bg --- Virt. 143 au 0.15578
Occ. 133 bg --- Virt. 141 au -0.09447
Occ. 133 bg --- Virt. 143 au 0.09151
Occ. 134 au --- Virt. 142 bg -0.12088
Occ. 139 au --- Virt. 149 bg -0.10959
----------------------------------------------------------------------------
Root 75 singlet au 0.246795839 a.u. 6.7157 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z 0.00938
Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00001

    Occ.  129  bu  ---  Virt.  140  bg     0.05569
Occ. 129 bu --- Virt. 142 bg 0.20343
Occ. 129 bu --- Virt. 144 bg 0.38346
Occ. 130 ag --- Virt. 141 au -0.45873
Occ. 130 ag --- Virt. 143 au -0.75389
Occ. 130 ag --- Virt. 148 au 0.13052
Occ. 135 bu --- Virt. 144 bg -0.06902
----------------------------------------------------------------------------
Root 76 singlet bg 0.246800850 a.u. 6.7158 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y -0.00000 Z -0.00000
Transition Moments XX -0.00000 XY 0.00000 XZ 0.22797
Transition Moments YY 0.00000 YZ -0.04753 ZZ -0.00000
Dipole Oscillator Strength 0.00000

    Occ.  129  bu  ---  Virt.  141  au    -0.46103
Occ. 129 bu --- Virt. 143 au -0.75382
Occ. 129 bu --- Virt. 148 au 0.13130
Occ. 130 ag --- Virt. 140 bg 0.05597
Occ. 130 ag --- Virt. 142 bg 0.20347
Occ. 130 ag --- Virt. 144 bg 0.38645
----------------------------------------------------------------------------
Root 77 singlet ag 0.248594425 a.u. 6.7646 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z -0.00000
Transition Moments XX -0.35892 XY -0.22335 XZ -0.00000
Transition Moments YY 9.22830 YZ -0.00000 ZZ -0.13821
Dipole Oscillator Strength 0.00000

    Occ.  116  bg  ---  Virt.  140  bg    -0.05480
Occ. 131 au --- Virt. 143 au 0.91221
Occ. 132 bg --- Virt. 142 bg 0.22288
Occ. 132 bg --- Virt. 144 bg -0.05391
Occ. 133 bg --- Virt. 142 bg 0.16582
Occ. 133 bg --- Virt. 144 bg 0.16195
Occ. 134 au --- Virt. 141 au 0.11448
Occ. 134 au --- Virt. 143 au -0.12504
Occ. 136 au --- Virt. 148 au 0.07701
----------------------------------------------------------------------------
Root 78 singlet bu 0.250462346 a.u. 6.8154 eV
----------------------------------------------------------------------------
Transition Moments X -0.51826 Y -0.30612 Z 0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.06049

    Occ.  114  au  ---  Virt.  140  bg    -0.08621
Occ. 127 bg --- Virt. 143 au -0.14745
Occ. 128 au --- Virt. 142 bg 0.11682
Occ. 128 au --- Virt. 144 bg 0.06182
Occ. 129 bu --- Virt. 147 ag 0.05688
Occ. 130 ag --- Virt. 146 bu 0.05673
Occ. 131 au --- Virt. 142 bg -0.05205
Occ. 131 au --- Virt. 145 bg -0.09689
Occ. 132 bg --- Virt. 141 au -0.12762
Occ. 132 bg --- Virt. 143 au -0.76097
Occ. 132 bg --- Virt. 148 au 0.09186
Occ. 133 bg --- Virt. 143 au 0.13131
Occ. 134 au --- Virt. 142 bg -0.10624
Occ. 134 au --- Virt. 144 bg -0.41573
Occ. 136 au --- Virt. 142 bg 0.06444
Occ. 137 ag --- Virt. 151 bu -0.06280
Occ. 138 bg --- Virt. 141 au 0.06949
Occ. 139 au --- Virt. 149 bg -0.25170
----------------------------------------------------------------------------
Root 79 singlet bu 0.251661806 a.u. 6.8481 eV
----------------------------------------------------------------------------
Transition Moments X -0.23915 Y 0.00938 Z -0.00000
Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000
Dipole Oscillator Strength 0.00961

    Occ.  127  bg  ---  Virt.  141  au     0.05706
Occ. 128 au --- Virt. 142 bg 0.05605
Occ. 132 bg --- Virt. 141 au 0.06539
Occ. 132 bg --- Virt. 143 au 0.11820
Occ. 133 bg --- Virt. 148 au 0.06162
Occ. 134 au --- Virt. 144 bg -0.19140
Occ. 134 au --- Virt. 145 bg -0.95578
----------------------------------------------------------------------------
Root 80 singlet ag 0.251688223 a.u. 6.8488 eV
----------------------------------------------------------------------------
Transition Moments X 0.00000 Y 0.00000 Z 0.00000
Transition Moments XX 0.74871 XY 3.42679 XZ 0.00000
Transition Moments YY 5.32776 YZ 0.00000 ZZ -0.09663
Dipole Oscillator Strength 0.00000

    Occ.  127  bg  ---  Virt.  142  bg     0.07420
Occ. 128 au --- Virt. 141 au 0.06283
Occ. 129 bu --- Virt. 146 bu 0.05907
Occ. 130 ag --- Virt. 147 ag 0.05911
Occ. 132 bg --- Virt. 145 bg 0.06053
Occ. 133 bg --- Virt. 144 bg -0.26813
Occ. 133 bg --- Virt. 145 bg -0.93807
Occ. 134 au --- Virt. 148 au 0.07469

             Target root =      1
Target symmetry = none
Ground state energy = -6409.263902211587
Excitation energy = 0.100791775828
Excited state energy = -6409.163110435759

             Analysis      66.9 CPU seconds      67.9 Wall seconds
Memleft= 783172845 doubles

Task  times  cpu:   251785.1s     wall:   254818.2s


                               NWChem Input Module
-------------------


Summary of allocated global arrays


 No active global arrays



                        GA Statistics for process    0
------------------------------

      create   destroy   get      put      acc     scatter   gather  read&inc
calls: 3367 3367 1.37e+07 1.16e+06 5.32e+06 1520 0 3.52e+04
number of processes/call 1.25e+00 2.37e+00 1.40e+00 4.25e+00 0.00e+00
bytes total: 2.62e+11 4.03e+09 8.72e+10 2.43e+07 0.00e+00 2.81e+05
bytes remote: 2.52e+11 6.57e+08 8.56e+10 -6.35e+07 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3210532040 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 50
current total bytes 0 0
maximum total bytes 2244304 135013352
maximum total K-bytes 2245 135014
maximum total M-bytes 3 136


                                    CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:

                M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018

                             AUTHORS & CONTRIBUTORS
----------------------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, R. J. Harrison, M.Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. Wong, Z. Zhang.

Total times  cpu:   251785.9s     wall:   254819.1s


Forum >> NWChem's corner >> General Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC