1
All connections between all procs tested: SUCCESS
2
argument 1 = cosmo_h3co.nw
6
============================== echo of input deck ==============================
12
o 0.00000000 0.00000000 0.27851507
13
c 0.00000000 0.00000000 1.63192657
14
h 0.26167571 -0.97658705 2.06772417
15
h -0.97658705 0.26167571 2.06772417
16
h 0.71491134 0.71491134 2.06772417
31
================================================================================
38
Northwest Computational Chemistry Package (NWChem) 6.1.1
39
--------------------------------------------------------
42
Environmental Molecular Sciences Laboratory
43
Pacific Northwest National Laboratory
46
Copyright (c) 1994-2012
47
Pacific Northwest National Laboratory
48
Battelle Memorial Institute
50
NWChem is an open-source computational chemistry package
51
distributed under the terms of the
52
Educational Community License (ECL) 2.0
53
A copy of the license is included with this distribution
54
in the LICENSE.TXT file
59
This software and its documentation were developed at the
60
EMSL at Pacific Northwest National Laboratory, a multiprogram
61
national laboratory, operated for the U.S. Department of Energy
62
by Battelle under Contract Number DE-AC05-76RL01830. Support
63
for this work was provided by the Department of Energy Office
64
of Biological and Environmental Research, Office of Basic
65
Energy Sciences, and the Office of Advanced Scientific Computing.
72
program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem
73
date = Tue Mar 19 13:49:30 2013
75
compiled = Tue_Mar_19_13:27:07_2013
76
source = /home/d3y133/nwchem-releases/nwchem-6.3
78
nwchem revision = 23849
82
data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.db
92
heap = 13107201 doubles = 100.0 Mbytes
93
stack = 13107201 doubles = 100.0 Mbytes
94
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
95
total = 52428802 doubles = 400.0 Mbytes
100
Directory information
101
---------------------
103
0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
104
0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir
114
Scaling coordinates for geometry "geometry" by 1.889725989
115
(inverse scale = 0.529177249)
117
C3V symmetry detected
122
Looking for out-of-plane bends
125
Geometry "geometry" -> ""
126
-------------------------
128
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
131
---- ---------------- ---------- -------------- -------------- --------------
132
1 o 8.0000 0.00000000 0.00000000 0.79341743
133
2 c 6.0000 0.00000000 0.00000000 -0.55999407
134
3 h 1.0000 0.71491134 0.71491134 -0.99579167
135
4 h 1.0000 -0.97658705 0.26167571 -0.99579167
136
5 h 1.0000 0.26167571 -0.97658705 -0.99579167
146
Effective nuclear repulsion energy (a.u.) 34.5058725513
148
Nuclear Dipole moment (a.u.)
149
----------------------------
151
---------------- ---------------- ----------------
152
0.0000000000 0.0000000000 0.0000000000
160
No. of unique centers 3
162
Symmetry unique atoms
171
Units are Angstrom for bonds and degrees for angles
173
Type Name I J K L M Value
174
----------- -------- ----- ----- ----- ----- ----- ----------
175
1 Stretch 1 2 1.35341
176
2 Stretch 2 3 1.10096
177
3 Stretch 2 4 1.10096
178
4 Stretch 2 5 1.10096
179
5 Bend 1 2 3 113.31798
180
6 Bend 1 2 4 113.31798
181
7 Bend 1 2 5 113.31798
182
8 Bend 3 2 4 105.36538
183
9 Bend 3 2 5 105.36538
184
10 Bend 4 2 5 105.36538
191
o 0.00000000 0.00000000 0.79341743
192
c 0.00000000 0.00000000 -0.55999407
193
h 0.71491134 0.71491134 -0.99579167
194
h -0.97658705 0.26167571 -0.99579167
195
h 0.26167571 -0.97658705 -0.99579167
197
==============================================================================
198
internuclear distances
199
------------------------------------------------------------------------------
200
center one | center two | atomic units | angstroms
201
------------------------------------------------------------------------------
202
2 c | 1 o | 2.55758 | 1.35341
203
3 h | 2 c | 2.08052 | 1.10096
204
4 h | 2 c | 2.08052 | 1.10096
205
5 h | 2 c | 2.08052 | 1.10096
206
------------------------------------------------------------------------------
207
number of included internuclear distances: 4
208
==============================================================================
212
==============================================================================
214
------------------------------------------------------------------------------
215
center 1 | center 2 | center 3 | degrees
216
------------------------------------------------------------------------------
217
1 o | 2 c | 3 h | 113.32
218
1 o | 2 c | 4 h | 113.32
219
1 o | 2 c | 5 h | 113.32
220
3 h | 2 c | 4 h | 105.37
221
3 h | 2 c | 5 h | 105.37
222
4 h | 2 c | 5 h | 105.37
223
------------------------------------------------------------------------------
224
number of included internuclear angles: 6
225
==============================================================================
229
library name resolved from: environment
230
library file name is: </home/d3y133/nwchem-releases/nwchem-6.3/QA/../src/basis/libraries/>
234
Summary of "ao basis" -> "" (cartesian)
235
------------------------------------------------------------------------------
236
Tag Description Shells Functions and Types
237
---------------- ------------------------------ ------ ---------------------
238
* 6-31g* on all atoms
243
NWChem Geometry Optimization
244
----------------------------
247
maximum gradient threshold (gmax) = 0.000450
248
rms gradient threshold (grms) = 0.000300
249
maximum cartesian step threshold (xmax) = 0.001800
250
rms cartesian step threshold (xrms) = 0.001200
251
fixed trust radius (trust) = 0.300000
252
maximum step size to saddle (sadstp) = 0.100000
253
energy precision (eprec) = 1.0D-07
254
maximum number of steps (nptopt) = 20
255
initial hessian option (inhess) = 0
256
line search option (linopt) = 1
257
hessian update option (modupd) = 1
258
saddle point option (modsad) = 0
259
initial eigen-mode to follow (moddir) = 0
260
initial variable to follow (vardir) = 0
261
follow first negative mode (firstneg) = T
262
apply conjugacy (opcg) = F
263
source of zmatrix = autoz
271
Names of Z-matrix variables
275
Variables with the same non-blank name are constrained to be equal
278
Using diagonal initial Hessian
279
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
286
Geometry "geometry" -> "geometry"
287
---------------------------------
289
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
292
---- ---------------- ---------- -------------- -------------- --------------
293
1 o 8.0000 0.00000000 0.00000000 0.79341743
294
2 c 6.0000 0.00000000 0.00000000 -0.55999407
295
3 h 1.0000 0.71491134 0.71491134 -0.99579167
296
4 h 1.0000 -0.97658705 0.26167571 -0.99579167
297
5 h 1.0000 0.26167571 -0.97658705 -0.99579167
307
Effective nuclear repulsion energy (a.u.) 34.5058725513
309
Nuclear Dipole moment (a.u.)
310
----------------------------
312
---------------- ---------------- ----------------
313
0.0000000000 0.0000000000 0.0000000000
321
No. of unique centers 3
323
Symmetry unique atoms
327
Basis "ao basis" -> "ao basis" (cartesian)
331
Exponent Coefficients
332
-------------- ---------------------------------------------------------
333
1 S 5.48467170E+03 0.001831
334
1 S 8.25234950E+02 0.013950
335
1 S 1.88046960E+02 0.068445
336
1 S 5.29645000E+01 0.232714
337
1 S 1.68975700E+01 0.470193
338
1 S 5.79963530E+00 0.358521
340
2 S 1.55396160E+01 -0.110778
341
2 S 3.59993360E+00 -0.148026
342
2 S 1.01376180E+00 1.130767
344
3 P 1.55396160E+01 0.070874
345
3 P 3.59993360E+00 0.339753
346
3 P 1.01376180E+00 0.727159
348
4 S 2.70005800E-01 1.000000
350
5 P 2.70005800E-01 1.000000
352
6 D 8.00000000E-01 1.000000
356
Exponent Coefficients
357
-------------- ---------------------------------------------------------
358
1 S 3.04752490E+03 0.001835
359
1 S 4.57369510E+02 0.014037
360
1 S 1.03948690E+02 0.068843
361
1 S 2.92101550E+01 0.232184
362
1 S 9.28666300E+00 0.467941
363
1 S 3.16392700E+00 0.362312
365
2 S 7.86827240E+00 -0.119332
366
2 S 1.88128850E+00 -0.160854
367
2 S 5.44249300E-01 1.143456
369
3 P 7.86827240E+00 0.068999
370
3 P 1.88128850E+00 0.316424
371
3 P 5.44249300E-01 0.744308
373
4 S 1.68714400E-01 1.000000
375
5 P 1.68714400E-01 1.000000
377
6 D 8.00000000E-01 1.000000
381
Exponent Coefficients
382
-------------- ---------------------------------------------------------
383
1 S 1.87311370E+01 0.033495
384
1 S 2.82539370E+00 0.234727
385
1 S 6.40121700E-01 0.813757
387
2 S 1.61277800E-01 1.000000
391
Summary of "ao basis" -> "ao basis" (cartesian)
392
------------------------------------------------------------------------------
393
Tag Description Shells Functions and Types
394
---------------- ------------------------------ ------ ---------------------
404
dielectric constant -eps- = 78.40
405
charge screening approach = 1
406
screen = (eps-1)/(eps ) = 0.98724
407
-lineq- algorithm = 1
410
-bem- from -octahedral-
411
solvent radius (ang.) = 0.500
420
solvent accessible surface
421
--------------------------
423
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
424
1 0.00000000 0.00000000 1.49934154 1.720
425
2 0.00000000 0.00000000 -1.05823535 2.000
426
3 1.35098654 1.35098654 -1.88177340 1.300
427
4 -1.84548193 0.49449539 -1.88177340 1.300
428
5 0.49449539 -1.84548193 -1.88177340 1.300
429
number of segments per atom = 32
430
number of points per atom = 640
432
----------------------
438
number of -cosmo- surface points = 86
439
molecular surface = 57.388 angstrom**2
440
molecular volume = 32.239 angstrom**3
441
G(cav/disp) = 1.147 kcal/mol
442
...... end of -cosmo- initialization ......
450
ao basis = "ao basis"
457
input vectors = atomic
458
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
463
Summary of "ao basis" -> "ao basis" (cartesian)
464
------------------------------------------------------------------------------
465
Tag Description Shells Functions and Types
466
---------------- ------------------------------ ------ ---------------------
472
Symmetry analysis of basis
473
--------------------------
480
Forming initial guess at 1.1s
483
Superposition of Atomic Density Guess
484
-------------------------------------
486
Sum of atomic energies: -113.90930400
488
Renormalizing density from 17.00 to 18
490
Non-variational initial energy
491
------------------------------
493
Total energy = -118.682639
494
1-e energy = -236.279763
495
2-e energy = 83.091251
500
Symmetry analysis of molecular orbitals - initial
501
-------------------------------------------------
503
Numbering of irreducible representations:
509
1 a1 2 a1 3 a1 4 a1 5 e
510
6 e 7 a1 8 e 9 e 10 a1
511
11 e 12 e 13 a1 14 e 15 e
512
16 a1 17 a1 18 e 19 e
515
Starting SCF solution at 1.1s
519
----------------------------------------------
520
Quadratically convergent ROHF
522
Convergence threshold : 1.000E-04
523
Maximum no. of iterations : 30
524
Final Fock-matrix accuracy: 1.000E-07
525
----------------------------------------------
529
#quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
532
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
533
Record size in doubles = 65536 No. of integs per rec = 43688
534
Max. records in memory = 2 Max. records in file = 2209
535
No. of bits per label = 8 No. of bits per value = 64
538
File balance: exchanges= 0 moved= 0 time= 0.0
541
iter energy gnorm gmax time
542
----- ------------------- --------- --------- --------
543
1 -114.2840465886 1.28D+00 4.83D-01 0.1
544
2 -114.3777046319 2.00D-01 8.02D-02 0.1
545
3 -114.3810582621 1.34D-02 5.65D-03 0.2
546
4 -114.3810797776 1.19D-04 4.35D-05 0.2
547
5 -114.3810797792 8.48D-06 3.36D-06 0.2
548
COSMO solvation phase
550
iter energy gnorm gmax time
551
----- ------------------- --------- --------- --------
552
1 -114.5074362438 1.39D-01 5.92D-02 0.2
553
2 -114.5110602377 2.80D-02 1.42D-02 0.3
554
3 -114.5112012277 5.27D-03 2.65D-03 0.3
555
4 -114.5112059936 9.63D-04 4.64D-04 0.4
556
5 -114.5112061503 1.75D-04 8.51D-05 0.5
557
6 -114.5112061713 3.19D-05 1.59D-05 0.5
559
COSMO solvation results
560
-----------------------
562
gas phase energy = -114.3810797792
563
sol phase energy = -114.5112061713
564
(electrostatic) solvation energy = 0.1301263921 ( 81.66 kcal/mol)
570
Total SCF energy = -114.511206171258
571
One-electron energy = -235.003931921599
572
Two-electron energy = 81.758047212344
573
Nuclear repulsion energy = 34.505872551266
575
Time for solution = 0.4s
579
Symmetry analysis of molecular orbitals - final
580
-----------------------------------------------
582
Numbering of irreducible representations:
588
1 a1 2 a1 3 a1 4 a1 5 e
589
6 e 7 a1 8 e 9 e 10 a1
590
11 e 12 e 13 a1 14 e 15 e
591
16 a1 17 a1 18 e 19 e
617
ROHF Final Molecular Orbital Analysis
618
-------------------------------------
620
Vector 2 Occ=2.000000D+00 E=-1.120839D+01 Symmetry=a1
621
MO Center= -1.3D-20, -1.0D-20, -5.6D-01, r^2= 2.7D-02
622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
623
----- ------------ --------------- ----- ------------ ---------------
626
Vector 3 Occ=2.000000D+00 E=-1.180348D+00 Symmetry=a1
627
MO Center= 8.1D-19, 3.3D-19, 4.5D-01, r^2= 6.5D-01
628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
629
----- ------------ --------------- ----- ------------ ---------------
630
6 0.439299 1 O s 2 0.420168 1 O s
631
1 -0.195360 1 O s 17 0.189677 2 C s
633
Vector 4 Occ=2.000000D+00 E=-8.223904D-01 Symmetry=a1
634
MO Center= 7.8D-18, -3.5D-18, -6.0D-01, r^2= 1.4D+00
635
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
636
----- ------------ --------------- ----- ------------ ---------------
637
6 0.308426 1 O s 17 -0.307275 2 C s
638
21 -0.306310 2 C s 2 0.195735 1 O s
639
20 0.164307 2 C pz 16 0.158752 2 C s
641
Vector 5 Occ=2.000000D+00 E=-5.398859D-01 Symmetry=e
642
MO Center= -1.9D-01, -1.8D-02, -4.9D-01, r^2= 1.4D+00
643
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
644
----- ------------ --------------- ----- ------------ ---------------
645
18 0.358761 2 C px 33 -0.230978 4 H s
646
3 0.213652 1 O px 34 -0.214546 4 H s
647
22 0.171885 2 C px 19 -0.168829 2 C py
650
Vector 6 Occ=2.000000D+00 E=-5.398859D-01 Symmetry=e
651
MO Center= 1.9D-01, 1.8D-02, -4.9D-01, r^2= 1.4D+00
652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
653
----- ------------ --------------- ----- ------------ ---------------
654
19 0.358761 2 C py 31 0.220815 3 H s
655
4 0.213652 1 O py 32 0.205106 3 H s
656
35 -0.179251 5 H s 23 0.171885 2 C py
657
18 0.168829 2 C px 36 -0.166498 5 H s
659
Vector 7 Occ=2.000000D+00 E=-4.643557D-01 Symmetry=a1
660
MO Center= -1.4D-17, 1.7D-18, 4.7D-01, r^2= 1.2D+00
661
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
662
----- ------------ --------------- ----- ------------ ---------------
663
5 0.468225 1 O pz 20 -0.363180 2 C pz
664
6 0.347069 1 O s 9 0.343054 1 O pz
666
Vector 8 Occ=2.000000D+00 E=-3.026993D-01 Symmetry=e
667
MO Center= 5.0D-02, -7.4D-02, 4.0D-01, r^2= 1.4D+00
668
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
669
----- ------------ --------------- ----- ------------ ---------------
670
4 0.547179 1 O py 8 0.512233 1 O py
671
36 0.278019 5 H s 32 -0.179870 3 H s
674
Vector 9 Occ=2.000000D+00 E=-3.026993D-01 Symmetry=e
675
MO Center= -5.0D-02, 7.4D-02, 4.0D-01, r^2= 1.4D+00
676
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
677
----- ------------ --------------- ----- ------------ ---------------
678
3 0.547179 1 O px 7 0.512233 1 O px
679
34 0.264363 4 H s 32 -0.217181 3 H s
682
Vector 10 Occ=0.000000D+00 E= 2.861060D-01 Symmetry=a1
683
MO Center= -2.8D-17, 1.1D-16, -1.1D+00, r^2= 3.6D+00
684
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
685
----- ------------ --------------- ----- ------------ ---------------
686
21 2.468464 2 C s 32 -1.243816 3 H s
687
34 -1.243816 4 H s 36 -1.243816 5 H s
688
24 -0.809155 2 C pz 20 -0.176066 2 C pz
690
Vector 11 Occ=0.000000D+00 E= 3.704676D-01 Symmetry=e
691
MO Center= -2.5D-01, -4.0D-01, -9.6D-01, r^2= 3.0D+00
692
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
693
----- ------------ --------------- ----- ------------ ---------------
694
36 1.748689 5 H s 34 -1.528635 4 H s
695
23 1.186813 2 C py 22 -0.939526 2 C px
696
19 0.290545 2 C py 8 -0.256630 1 O py
697
18 -0.230006 2 C px 32 -0.220053 3 H s
700
Vector 12 Occ=0.000000D+00 E= 3.704676D-01 Symmetry=e
701
MO Center= 2.5D-01, 4.0D-01, -9.6D-01, r^2= 3.0D+00
702
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
703
----- ------------ --------------- ----- ------------ ---------------
704
32 1.892164 3 H s 22 -1.186813 2 C px
705
34 -1.136654 4 H s 23 -0.939526 2 C py
706
36 -0.755510 5 H s 18 -0.290545 2 C px
707
7 0.256630 1 O px 19 -0.230006 2 C py
710
Vector 13 Occ=0.000000D+00 E= 4.217450D-01 Symmetry=a1
711
MO Center= 3.8D-17, -2.8D-17, -6.5D-01, r^2= 2.6D+00
712
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
713
----- ------------ --------------- ----- ------------ ---------------
714
6 1.792937 1 O s 24 -1.730011 2 C pz
715
21 -1.639700 2 C s 9 -0.985629 1 O pz
718
Vector 14 Occ=0.000000D+00 E= 8.197834D-01 Symmetry=e
719
MO Center= -2.1D-01, 8.4D-03, -5.4D-01, r^2= 2.1D+00
720
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
721
----- ------------ --------------- ----- ------------ ---------------
722
23 1.584277 2 C py 19 -0.685953 2 C py
723
22 0.620087 2 C px 31 -0.457765 3 H s
724
35 0.402284 5 H s 32 -0.332591 3 H s
725
36 0.292281 5 H s 18 -0.268482 2 C px
726
8 -0.256758 1 O py 26 -0.160614 2 C dxy
728
Vector 15 Occ=0.000000D+00 E= 8.197834D-01 Symmetry=e
729
MO Center= 2.1D-01, -8.4D-03, -5.4D-01, r^2= 2.1D+00
730
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
731
----- ------------ --------------- ----- ------------ ---------------
732
22 1.584277 2 C px 18 -0.685953 2 C px
733
23 -0.620087 2 C py 33 0.496549 4 H s
734
34 0.360770 4 H s 35 -0.296323 5 H s
735
19 0.268482 2 C py 7 -0.256758 1 O px
736
36 -0.215294 5 H s 31 -0.200227 3 H s
738
Vector 16 Occ=0.000000D+00 E= 9.157843D-01 Symmetry=a1
739
MO Center= -8.2D-18, -7.8D-18, -1.2D-01, r^2= 1.4D+00
740
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
741
----- ------------ --------------- ----- ------------ ---------------
742
20 1.018598 2 C pz 24 -0.980365 2 C pz
743
6 0.540338 1 O s 17 0.469324 2 C s
744
5 0.316663 1 O pz 2 -0.244311 1 O s
745
9 0.219616 1 O pz 21 -0.162622 2 C s
747
Vector 17 Occ=0.000000D+00 E= 1.135039D+00 Symmetry=a1
748
MO Center= -6.6D-17, -2.2D-16, 5.1D-01, r^2= 2.5D+00
749
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
750
----- ------------ --------------- ----- ------------ ---------------
751
6 1.565304 1 O s 21 1.543954 2 C s
752
2 -0.904390 1 O s 24 -0.565399 2 C pz
753
9 0.519724 1 O pz 17 -0.495294 2 C s
754
5 -0.465624 1 O pz 15 -0.402618 1 O dzz
755
31 -0.356600 3 H s 33 -0.356600 4 H s
757
Vector 18 Occ=0.000000D+00 E= 1.168114D+00 Symmetry=e
758
MO Center= 3.1D-01, -7.7D-02, -8.1D-01, r^2= 1.8D+00
759
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
760
----- ------------ --------------- ----- ------------ ---------------
761
32 1.307782 3 H s 36 -1.292612 5 H s
762
23 -1.178561 2 C py 19 0.839679 2 C py
763
31 -0.690783 3 H s 35 0.682771 5 H s
764
22 -0.328592 2 C px 29 0.237234 2 C dyz
765
18 0.234109 2 C px 26 -0.226706 2 C dxy
767
Vector 19 Occ=0.000000D+00 E= 1.168114D+00 Symmetry=e
768
MO Center= -3.1D-01, 7.7D-02, -8.1D-01, r^2= 1.8D+00
769
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
770
----- ------------ --------------- ----- ------------ ---------------
771
34 1.501338 4 H s 22 1.178561 2 C px
772
18 -0.839679 2 C px 33 -0.793022 4 H s
773
36 -0.763807 5 H s 32 -0.737532 3 H s
774
35 0.403450 5 H s 31 0.389572 3 H s
775
23 -0.328592 2 C py 27 -0.237234 2 C dxz
780
x = 0.00000000 y = 0.00000000 z = 0.18032899
782
moments of inertia (a.u.)
784
64.611309796422 0.000000000000 0.000000000000
785
0.000000000000 64.611309796422 0.000000000000
786
0.000000000000 0.000000000000 11.036679212476
788
Mulliken analysis of the total density
789
--------------------------------------
791
Atom Charge Shell Charges
792
----------- ------ -------------------------------------------------------
793
1 O 8 9.04 2.00 0.85 2.85 1.06 2.28 0.01
794
2 C 6 6.06 2.00 0.64 1.95 0.54 0.82 0.12
799
Multipole analysis of the density wrt the origin
800
------------------------------------------------
802
L x y z total open nuclear
803
- - - - ----- ---- -------
804
0 0 0 0 -1.000000 0.000000 17.000000
806
1 1 0 0 0.000000 0.000000 0.000000
807
1 0 1 0 0.000000 0.000000 0.000000
808
1 0 0 1 -1.437494 0.000000 0.000000
810
2 2 0 0 -11.376051 0.000000 5.475494
811
2 1 1 0 0.000000 0.000000 0.000000
812
2 1 0 1 0.000000 0.000000 0.000000
813
2 0 2 0 -11.376051 0.000000 5.475494
814
2 0 1 1 0.000000 0.000000 0.000000
815
2 0 0 2 -14.244211 0.000000 35.326586
818
Parallel integral file used 4 records with 0 large values
820
NWChem Gradients Module
821
-----------------------
832
atom coordinates gradient
834
1 o 0.000000 0.000000 1.499342 0.000000 0.000000 0.001233
835
2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 -0.022558
836
3 h 1.350987 1.350987 -1.881773 -0.002395 -0.002395 0.007108
837
4 h -1.845482 0.494495 -1.881773 0.003272 -0.000877 0.007108
838
5 h 0.494495 -1.845482 -1.881773 -0.000877 0.003272 0.007108
840
----------------------------------------
841
| Time | 1-e(secs) | 2-e(secs) |
842
----------------------------------------
843
| CPU | 0.02 | 0.18 |
844
----------------------------------------
845
| WALL | 0.03 | 0.19 |
846
----------------------------------------
848
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
849
@ ---- ---------------- -------- -------- -------- -------- -------- --------
850
@ 0 -114.51120617 0.0D+00 0.00592 0.00387 0.00000 0.00000 2.4
858
Units are Angstrom for bonds and degrees for angles
860
Type Name I J K L M Value Gradient
861
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
862
1 Stretch 1 2 1.35341 0.00123
863
2 Stretch 2 3 1.10096 -0.00592
864
3 Stretch 2 4 1.10096 -0.00592
865
4 Stretch 2 5 1.10096 -0.00592
866
5 Bend 1 2 3 113.31798 -0.00251
867
6 Bend 1 2 4 113.31798 -0.00251
868
7 Bend 1 2 5 113.31798 -0.00251
869
8 Bend 3 2 4 105.36538 0.00283
870
9 Bend 3 2 5 105.36538 0.00283
871
10 Bend 4 2 5 105.36538 0.00283
877
dielectric constant -eps- = 78.40
878
charge screening approach = 1
879
screen = (eps-1)/(eps ) = 0.98724
880
-lineq- algorithm = 1
883
-bem- from -octahedral-
884
solvent radius (ang.) = 0.500
893
solvent accessible surface
894
--------------------------
896
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
897
1 0.00000000 0.00000000 1.52965431 1.720
898
2 0.00000000 0.00000000 -1.02497208 2.000
899
3 1.34734569 1.34734569 -1.90296541 1.300
900
4 -1.84050843 0.49316275 -1.90296541 1.300
901
5 0.49316275 -1.84050843 -1.90296541 1.300
902
number of segments per atom = 32
903
number of points per atom = 640
905
----------------------
911
number of -cosmo- surface points = 86
912
molecular surface = 57.364 angstrom**2
913
molecular volume = 32.192 angstrom**3
914
G(cav/disp) = 1.147 kcal/mol
915
...... end of -cosmo- initialization ......
923
ao basis = "ao basis"
930
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
931
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
936
Summary of "ao basis" -> "ao basis" (cartesian)
937
------------------------------------------------------------------------------
938
Tag Description Shells Functions and Types
939
---------------- ------------------------------ ------ ---------------------
945
Symmetry analysis of basis
946
--------------------------
953
Forming initial guess at 2.5s
956
Loading old vectors from job with title :
961
Symmetry analysis of molecular orbitals - initial
962
-------------------------------------------------
964
Numbering of irreducible representations:
970
1 a1 2 a1 3 a1 4 a1 5 e
971
6 e 7 a1 8 e 9 e 10 a1
972
11 e 12 e 13 a1 14 e 15 e
973
16 a1 17 a1 18 e 19 e
976
Starting SCF solution at 2.5s
980
----------------------------------------------
981
Quadratically convergent ROHF
983
Convergence threshold : 1.000E-04
984
Maximum no. of iterations : 30
985
Final Fock-matrix accuracy: 1.000E-07
986
----------------------------------------------
990
#quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
993
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
994
Record size in doubles = 65536 No. of integs per rec = 43688
995
Max. records in memory = 2 Max. records in file = 2209
996
No. of bits per label = 8 No. of bits per value = 64
999
File balance: exchanges= 0 moved= 0 time= 0.0
1002
iter energy gnorm gmax time
1003
----- ------------------- --------- --------- --------
1004
1 -114.3772670488 1.83D-01 7.06D-02 0.8
1005
2 -114.3825983866 8.66D-03 2.85D-03 0.8
1006
3 -114.3826070172 2.22D-05 7.34D-06 0.9
1007
COSMO solvation phase
1009
iter energy gnorm gmax time
1010
----- ------------------- --------- --------- --------
1011
1 -114.5081276631 1.37D-01 5.57D-02 0.9
1012
2 -114.5117110375 2.81D-02 1.39D-02 1.0
1013
3 -114.5118552489 5.40D-03 2.66D-03 1.0
1014
4 -114.5118603318 1.01D-03 4.74D-04 1.1
1015
5 -114.5118605024 1.87D-04 8.87D-05 1.1
1016
6 -114.5118605025 3.46D-05 1.69D-05 1.2
1018
COSMO solvation results
1019
-----------------------
1021
gas phase energy = -114.3826070172
1022
sol phase energy = -114.5118605025
1023
(electrostatic) solvation energy = 0.1292534853 ( 81.11 kcal/mol)
1029
Total SCF energy = -114.511860502471
1030
One-electron energy = -234.731525875491
1031
Two-electron energy = 81.607165216790
1032
Nuclear repulsion energy = 34.391170960326
1034
Time for solution = 0.4s
1038
Symmetry analysis of molecular orbitals - final
1039
-----------------------------------------------
1041
Numbering of irreducible representations:
1047
1 a1 2 a1 3 a1 4 a1 5 e
1048
6 e 7 a1 8 e 9 e 10 a1
1049
11 e 12 e 13 a1 14 e 15 e
1050
16 a1 17 a1 18 e 19 e
1076
ROHF Final Molecular Orbital Analysis
1077
-------------------------------------
1079
Vector 2 Occ=2.000000D+00 E=-1.121322D+01 Symmetry=a1
1080
MO Center= -8.0D-21, -3.4D-21, -5.4D-01, r^2= 2.7D-02
1081
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1082
----- ------------ --------------- ----- ------------ ---------------
1085
Vector 3 Occ=2.000000D+00 E=-1.183100D+00 Symmetry=a1
1086
MO Center= -1.6D-18, -2.2D-18, 4.7D-01, r^2= 6.4D-01
1087
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1088
----- ------------ --------------- ----- ------------ ---------------
1089
6 0.439184 1 O s 2 0.422201 1 O s
1090
1 -0.195934 1 O s 17 0.188308 2 C s
1092
Vector 4 Occ=2.000000D+00 E=-8.228418D-01 Symmetry=a1
1093
MO Center= -1.7D-17, -1.0D-17, -6.0D-01, r^2= 1.4D+00
1094
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1095
----- ------------ --------------- ----- ------------ ---------------
1096
21 -0.310743 2 C s 17 -0.306202 2 C s
1097
6 0.303757 1 O s 2 0.191728 1 O s
1098
20 0.166355 2 C pz 16 0.158556 2 C s
1100
Vector 5 Occ=2.000000D+00 E=-5.360849D-01 Symmetry=e
1101
MO Center= -2.2D-02, -1.9D-01, -4.6D-01, r^2= 1.5D+00
1102
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1103
----- ------------ --------------- ----- ------------ ---------------
1104
19 0.354252 2 C py 35 -0.227308 5 H s
1105
4 0.219141 1 O py 36 -0.214768 5 H s
1106
23 0.172863 2 C py 18 -0.171409 2 C px
1109
Vector 6 Occ=2.000000D+00 E=-5.360849D-01 Symmetry=e
1110
MO Center= 2.2D-02, 1.9D-01, -4.6D-01, r^2= 1.5D+00
1111
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1112
----- ------------ --------------- ----- ------------ ---------------
1113
18 0.354252 2 C px 3 0.219141 1 O px
1114
31 0.218578 3 H s 32 0.206519 3 H s
1115
33 -0.175132 4 H s 22 0.172863 2 C px
1116
19 0.171409 2 C py 34 -0.165470 4 H s
1118
Vector 7 Occ=2.000000D+00 E=-4.695775D-01 Symmetry=a1
1119
MO Center= -2.2D-18, -6.9D-18, 4.9D-01, r^2= 1.2D+00
1120
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1121
----- ------------ --------------- ----- ------------ ---------------
1122
5 0.468310 1 O pz 20 -0.361927 2 C pz
1123
6 0.348282 1 O s 9 0.341534 1 O pz
1125
Vector 8 Occ=2.000000D+00 E=-3.049077D-01 Symmetry=e
1126
MO Center= 5.3D-02, -7.8D-02, 3.9D-01, r^2= 1.5D+00
1127
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1128
----- ------------ --------------- ----- ------------ ---------------
1129
4 0.543965 1 O py 8 0.507599 1 O py
1130
36 0.284901 5 H s 32 -0.184323 3 H s
1133
Vector 9 Occ=2.000000D+00 E=-3.049077D-01 Symmetry=e
1134
MO Center= -5.3D-02, 7.8D-02, 3.9D-01, r^2= 1.5D+00
1135
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1136
----- ------------ --------------- ----- ------------ ---------------
1137
3 0.543965 1 O px 7 0.507599 1 O px
1138
34 0.270907 4 H s 32 -0.222557 3 H s
1141
Vector 10 Occ=0.000000D+00 E= 2.837910D-01 Symmetry=a1
1142
MO Center= 0.0D+00, -3.3D-16, -1.1D+00, r^2= 3.5D+00
1143
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1144
----- ------------ --------------- ----- ------------ ---------------
1145
21 2.444916 2 C s 32 -1.238426 3 H s
1146
34 -1.238426 4 H s 36 -1.238426 5 H s
1147
24 -0.838967 2 C pz 20 -0.176270 2 C pz
1149
Vector 11 Occ=0.000000D+00 E= 3.697065D-01 Symmetry=e
1150
MO Center= -4.4D-01, 1.4D-01, -9.6D-01, r^2= 3.0D+00
1151
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1152
----- ------------ --------------- ----- ------------ ---------------
1153
34 1.866913 4 H s 22 1.439061 2 C px
1154
32 -0.965997 3 H s 36 -0.900916 5 H s
1155
18 0.365523 2 C px 23 -0.354719 2 C py
1158
Vector 12 Occ=0.000000D+00 E= 3.697065D-01 Symmetry=e
1159
MO Center= 4.4D-01, -1.4D-01, -9.6D-01, r^2= 3.0D+00
1160
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1161
----- ------------ --------------- ----- ------------ ---------------
1162
36 -1.635581 5 H s 32 1.598007 3 H s
1163
23 -1.439061 2 C py 19 -0.365523 2 C py
1164
22 -0.354719 2 C px 8 0.324207 1 O py
1166
Vector 13 Occ=0.000000D+00 E= 4.214668D-01 Symmetry=a1
1167
MO Center= -7.6D-17, 1.9D-16, -5.9D-01, r^2= 2.6D+00
1168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1169
----- ------------ --------------- ----- ------------ ---------------
1170
6 1.802711 1 O s 24 -1.754528 2 C pz
1171
21 -1.580905 2 C s 9 -0.988482 1 O pz
1174
Vector 14 Occ=0.000000D+00 E= 8.216882D-01 Symmetry=e
1175
MO Center= 1.9D-01, 5.8D-02, -5.2D-01, r^2= 2.1D+00
1176
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1177
----- ------------ --------------- ----- ------------ ---------------
1178
22 1.428415 2 C px 23 -0.860490 2 C py
1179
18 -0.633462 2 C px 33 0.481870 4 H s
1180
19 0.381604 2 C py 35 -0.361111 5 H s
1181
34 0.317808 4 H s 36 -0.238163 5 H s
1184
Vector 15 Occ=0.000000D+00 E= 8.216882D-01 Symmetry=e
1185
MO Center= -1.9D-01, -5.8D-02, -5.2D-01, r^2= 2.1D+00
1186
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1187
----- ------------ --------------- ----- ------------ ---------------
1188
23 1.428415 2 C py 22 0.860490 2 C px
1189
19 -0.633462 2 C py 31 -0.486695 3 H s
1190
18 -0.381604 2 C px 35 0.347928 5 H s
1191
32 -0.320990 3 H s 8 -0.229032 1 O py
1192
36 0.229469 5 H s 26 -0.167694 2 C dxy
1194
Vector 16 Occ=0.000000D+00 E= 9.146212D-01 Symmetry=a1
1195
MO Center= 5.3D-18, 3.9D-18, -9.3D-02, r^2= 1.4D+00
1196
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1197
----- ------------ --------------- ----- ------------ ---------------
1198
20 1.010524 2 C pz 24 -0.986956 2 C pz
1199
6 0.547532 1 O s 17 0.492526 2 C s
1200
5 0.319554 1 O pz 2 -0.242983 1 O s
1201
9 0.215488 1 O pz 21 -0.197317 2 C s
1203
Vector 17 Occ=0.000000D+00 E= 1.142771D+00 Symmetry=a1
1204
MO Center= -7.4D-17, -3.7D-17, 5.9D-01, r^2= 2.5D+00
1205
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1206
----- ------------ --------------- ----- ------------ ---------------
1207
6 1.665312 1 O s 21 1.427750 2 C s
1208
2 -0.920122 1 O s 24 -0.631012 2 C pz
1209
9 0.518049 1 O pz 5 -0.491088 1 O pz
1210
17 -0.473896 2 C s 15 -0.408838 1 O dzz
1211
31 -0.334608 3 H s 33 -0.334608 4 H s
1213
Vector 18 Occ=0.000000D+00 E= 1.156862D+00 Symmetry=e
1214
MO Center= -3.3D-01, -1.3D-02, -8.2D-01, r^2= 1.8D+00
1215
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1216
----- ------------ --------------- ----- ------------ ---------------
1217
34 1.485511 4 H s 22 1.117198 2 C px
1218
36 -0.939128 5 H s 18 -0.791179 2 C px
1219
33 -0.783383 4 H s 32 -0.546383 3 H s
1220
35 0.495248 5 H s 23 -0.489921 2 C py
1221
19 0.346953 2 C py 31 0.288135 3 H s
1223
Vector 19 Occ=0.000000D+00 E= 1.156862D+00 Symmetry=e
1224
MO Center= 3.3D-01, 1.3D-02, -8.2D-01, r^2= 1.8D+00
1225
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1226
----- ------------ --------------- ----- ------------ ---------------
1227
32 1.399866 3 H s 36 -1.173115 5 H s
1228
23 -1.117198 2 C py 19 0.791179 2 C py
1229
31 -0.738218 3 H s 35 0.618641 5 H s
1230
22 -0.489921 2 C px 18 0.346953 2 C px
1231
26 -0.231067 2 C dxy 29 0.230599 2 C dyz
1236
x = 0.00000000 y = 0.00000000 z = 0.20676285
1238
moments of inertia (a.u.)
1240
65.143794992258 0.000000000000 0.000000000000
1241
0.000000000000 65.143794992258 0.000000000000
1242
0.000000000000 0.000000000000 10.977272618322
1244
Mulliken analysis of the total density
1245
--------------------------------------
1247
Atom Charge Shell Charges
1248
----------- ------ -------------------------------------------------------
1249
1 O 8 9.03 2.00 0.85 2.85 1.06 2.27 0.01
1250
2 C 6 6.05 2.00 0.63 1.94 0.54 0.83 0.12
1251
3 H 1 0.97 0.55 0.43
1252
4 H 1 0.97 0.55 0.43
1253
5 H 1 0.97 0.55 0.43
1255
Multipole analysis of the density wrt the origin
1256
------------------------------------------------
1258
L x y z total open nuclear
1259
- - - - ----- ---- -------
1260
0 0 0 0 -1.000000 0.000000 17.000000
1262
1 1 0 0 0.000000 0.000000 0.000000
1263
1 0 1 0 0.000000 0.000000 0.000000
1264
1 0 0 1 -1.430872 0.000000 0.378506
1266
2 2 0 0 -11.452166 0.000000 5.446021
1267
2 1 1 0 0.000000 0.000000 0.000000
1268
2 1 0 1 0.000000 0.000000 0.000000
1269
2 0 2 0 -11.452166 0.000000 5.446021
1270
2 0 1 1 0.000000 0.000000 0.000000
1271
2 0 0 2 -14.324569 0.000000 35.885977
1274
Parallel integral file used 4 records with 0 large values
1277
step= 1.00 grad=-1.1D-03 hess= 4.7D-04 energy= -114.511861 mode=downhill
1278
new step= 1.19 predicted energy= -114.511878
1285
Geometry "geometry" -> "geometry"
1286
---------------------------------
1288
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
1290
No. Tag Charge X Y Z
1291
---- ---------------- ---------- -------------- -------------- --------------
1292
1 o 8.0000 0.00000000 0.00000000 0.81253393
1293
2 c 6.0000 0.00000000 0.00000000 -0.53901422
1294
3 h 1.0000 0.71256598 0.71256598 -1.00915712
1295
4 h 1.0000 -0.97338323 0.26081725 -1.00915712
1296
5 h 1.0000 0.26081725 -0.97338323 -1.00915712
1306
Effective nuclear repulsion energy (a.u.) 34.3695229637
1308
Nuclear Dipole moment (a.u.)
1309
----------------------------
1311
---------------- ---------------- ----------------
1312
0.0000000000 0.0000000000 0.4511054824
1314
Symmetry information
1315
--------------------
1320
No. of unique centers 3
1322
Symmetry unique atoms
1330
dielectric constant -eps- = 78.40
1331
charge screening approach = 1
1332
screen = (eps-1)/(eps ) = 0.98724
1333
-lineq- algorithm = 1
1335
-bem- high level = 4
1336
-bem- from -octahedral-
1337
solvent radius (ang.) = 0.500
1346
solvent accessible surface
1347
--------------------------
1349
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1350
1 0.00000000 0.00000000 1.53546649 1.720
1351
2 0.00000000 0.00000000 -1.01858919 2.000
1352
3 1.34655445 1.34655445 -1.90703044 1.300
1353
4 -1.83942759 0.49287314 -1.90703044 1.300
1354
5 0.49287314 -1.83942759 -1.90703044 1.300
1355
number of segments per atom = 32
1356
number of points per atom = 640
1358
----------------------
1364
number of -cosmo- surface points = 86
1365
molecular surface = 57.496 angstrom**2
1366
molecular volume = 32.249 angstrom**3
1367
G(cav/disp) = 1.147 kcal/mol
1368
...... end of -cosmo- initialization ......
1376
ao basis = "ao basis"
1383
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
1384
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
1389
Summary of "ao basis" -> "ao basis" (cartesian)
1390
------------------------------------------------------------------------------
1391
Tag Description Shells Functions and Types
1392
---------------- ------------------------------ ------ ---------------------
1393
o 6-31g* 6 15 3s2p1d
1394
c 6-31g* 6 15 3s2p1d
1398
Symmetry analysis of basis
1399
--------------------------
1406
Forming initial guess at 3.5s
1409
Loading old vectors from job with title :
1414
Symmetry analysis of molecular orbitals - initial
1415
-------------------------------------------------
1417
Numbering of irreducible representations:
1423
1 a1 2 a1 3 a1 4 a1 5 e
1424
6 e 7 a1 8 e 9 e 10 a1
1425
11 e 12 e 13 a1 14 e 15 e
1426
16 a1 17 a1 18 e 19 e
1429
Starting SCF solution at 3.5s
1433
----------------------------------------------
1434
Quadratically convergent ROHF
1436
Convergence threshold : 1.000E-04
1437
Maximum no. of iterations : 30
1438
Final Fock-matrix accuracy: 1.000E-07
1439
----------------------------------------------
1443
#quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
1446
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
1447
Record size in doubles = 65536 No. of integs per rec = 43688
1448
Max. records in memory = 2 Max. records in file = 2209
1449
No. of bits per label = 8 No. of bits per value = 64
1452
File balance: exchanges= 0 moved= 0 time= 0.0
1455
iter energy gnorm gmax time
1456
----- ------------------- --------- --------- --------
1457
1 -114.3782138576 1.68D-01 7.21D-02 1.3
1458
2 -114.3827859433 7.53D-03 3.03D-03 1.3
1459
3 -114.3827931705 1.94D-05 6.78D-06 1.3
1460
COSMO solvation phase
1462
iter energy gnorm gmax time
1463
----- ------------------- --------- --------- --------
1464
1 -114.5081563562 1.37D-01 5.69D-02 1.4
1465
2 -114.5117268739 2.82D-02 1.39D-02 1.4
1466
3 -114.5118717247 5.43D-03 2.67D-03 1.5
1467
4 -114.5118768835 1.02D-03 4.77D-04 1.5
1468
5 -114.5118770612 1.90D-04 8.97D-05 1.6
1469
6 -114.5118770782 3.53D-05 1.72D-05 1.6
1471
COSMO solvation results
1472
-----------------------
1474
gas phase energy = -114.3827931705
1475
sol phase energy = -114.5118770782
1476
(electrostatic) solvation energy = 0.1290839078 ( 81.00 kcal/mol)
1482
Total SCF energy = -114.511877078220
1483
One-electron energy = -234.679709219672
1484
Two-electron energy = 81.578367494463
1485
Nuclear repulsion energy = 34.369522963692
1487
Time for solution = 0.4s
1491
Symmetry analysis of molecular orbitals - final
1492
-----------------------------------------------
1494
Numbering of irreducible representations:
1500
1 a1 2 a1 3 a1 4 a1 5 e
1501
6 e 7 a1 8 e 9 e 10 a1
1502
11 e 12 e 13 a1 14 e 15 e
1503
16 a1 17 a1 18 e 19 e
1529
ROHF Final Molecular Orbital Analysis
1530
-------------------------------------
1532
Vector 2 Occ=2.000000D+00 E=-1.121416D+01 Symmetry=a1
1533
MO Center= -2.5D-21, 0.0D+00, -5.4D-01, r^2= 2.7D-02
1534
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1535
----- ------------ --------------- ----- ------------ ---------------
1538
Vector 3 Occ=2.000000D+00 E=-1.183647D+00 Symmetry=a1
1539
MO Center= 1.1D-18, 9.8D-19, 4.7D-01, r^2= 6.4D-01
1540
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1541
----- ------------ --------------- ----- ------------ ---------------
1542
6 0.439162 1 O s 2 0.422577 1 O s
1543
1 -0.196039 1 O s 17 0.188061 2 C s
1545
Vector 4 Occ=2.000000D+00 E=-8.229401D-01 Symmetry=a1
1546
MO Center= 1.4D-17, 2.1D-17, -6.0D-01, r^2= 1.4D+00
1547
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1548
----- ------------ --------------- ----- ------------ ---------------
1549
21 -0.311579 2 C s 17 -0.305979 2 C s
1550
6 0.302808 1 O s 2 0.190985 1 O s
1551
20 0.166737 2 C pz 16 0.158513 2 C s
1553
Vector 5 Occ=2.000000D+00 E=-5.353715D-01 Symmetry=e
1554
MO Center= 6.8D-03, -1.9D-01, -4.6D-01, r^2= 1.5D+00
1555
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1556
----- ------------ --------------- ----- ------------ ---------------
1557
19 0.365703 2 C py 35 -0.229307 5 H s
1558
4 0.227909 1 O py 36 -0.217377 5 H s
1559
23 0.179066 2 C py 8 0.154572 1 O py
1561
Vector 6 Occ=2.000000D+00 E=-5.353715D-01 Symmetry=e
1562
MO Center= -6.8D-03, 1.9D-01, -4.6D-01, r^2= 1.5D+00
1563
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1564
----- ------------ --------------- ----- ------------ ---------------
1565
18 0.365703 2 C px 3 0.227909 1 O px
1566
31 0.211585 3 H s 32 0.200576 3 H s
1567
33 -0.185587 4 H s 22 0.179066 2 C px
1568
34 -0.175931 4 H s 7 0.154572 1 O px
1570
Vector 7 Occ=2.000000D+00 E=-4.705823D-01 Symmetry=a1
1571
MO Center= 7.8D-18, 2.6D-18, 4.9D-01, r^2= 1.2D+00
1572
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1573
----- ------------ --------------- ----- ------------ ---------------
1574
5 0.468316 1 O pz 20 -0.361687 2 C pz
1575
6 0.348558 1 O s 9 0.341219 1 O pz
1577
Vector 8 Occ=2.000000D+00 E=-3.053227D-01 Symmetry=e
1578
MO Center= -2.5D-03, -9.5D-02, 3.9D-01, r^2= 1.5D+00
1579
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1580
----- ------------ --------------- ----- ------------ ---------------
1581
4 0.501377 1 O py 8 0.467586 1 O py
1582
36 0.287321 5 H s 3 -0.215452 1 O px
1583
7 -0.200931 1 O px 34 -0.179757 4 H s
1586
Vector 9 Occ=2.000000D+00 E=-3.053227D-01 Symmetry=e
1587
MO Center= 2.5D-03, 9.5D-02, 3.9D-01, r^2= 1.5D+00
1588
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1589
----- ------------ --------------- ----- ------------ ---------------
1590
3 0.501377 1 O px 7 0.467586 1 O px
1591
32 -0.269668 3 H s 34 0.227987 4 H s
1592
4 0.215452 1 O py 8 0.200931 1 O py
1595
Vector 10 Occ=0.000000D+00 E= 2.833125D-01 Symmetry=a1
1596
MO Center= -1.1D-15, -4.4D-16, -1.1D+00, r^2= 3.5D+00
1597
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1598
----- ------------ --------------- ----- ------------ ---------------
1599
21 2.440377 2 C s 32 -1.237275 3 H s
1600
34 -1.237275 4 H s 36 -1.237275 5 H s
1601
24 -0.844393 2 C pz 20 -0.176324 2 C pz
1603
Vector 11 Occ=0.000000D+00 E= 3.695283D-01 Symmetry=e
1604
MO Center= -4.3D-01, 1.3D-01, -9.6D-01, r^2= 3.0D+00
1605
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1606
----- ------------ --------------- ----- ------------ ---------------
1607
34 1.859886 4 H s 22 1.431417 2 C px
1608
32 -0.954408 3 H s 36 -0.905478 5 H s
1609
18 0.366161 2 C px 23 -0.360339 2 C py
1612
Vector 12 Occ=0.000000D+00 E= 3.695283D-01 Symmetry=e
1613
MO Center= 4.3D-01, -1.3D-01, -9.6D-01, r^2= 3.0D+00
1614
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1615
----- ------------ --------------- ----- ------------ ---------------
1616
36 -1.624833 5 H s 32 1.596583 3 H s
1617
23 -1.431417 2 C py 19 -0.366161 2 C py
1618
22 -0.360339 2 C px 8 0.324945 1 O py
1620
Vector 13 Occ=0.000000D+00 E= 4.213563D-01 Symmetry=a1
1621
MO Center= 1.4D-16, 1.8D-16, -5.8D-01, r^2= 2.6D+00
1622
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1623
----- ------------ --------------- ----- ------------ ---------------
1624
6 1.804748 1 O s 24 -1.759648 2 C pz
1625
21 -1.569414 2 C s 9 -0.989039 1 O pz
1628
Vector 14 Occ=0.000000D+00 E= 8.220181D-01 Symmetry=e
1629
MO Center= -1.1D-01, 1.6D-01, -5.1D-01, r^2= 2.1D+00
1630
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1631
----- ------------ --------------- ----- ------------ ---------------
1632
23 1.652837 2 C py 19 -0.736435 2 C py
1633
35 0.495208 5 H s 36 0.320216 5 H s
1634
31 -0.317804 3 H s 8 -0.264443 1 O py
1635
32 -0.205502 3 H s 33 -0.177404 4 H s
1636
4 -0.169413 1 O py 22 -0.165086 2 C px
1638
Vector 15 Occ=0.000000D+00 E= 8.220181D-01 Symmetry=e
1639
MO Center= 1.1D-01, -1.6D-01, -5.1D-01, r^2= 2.1D+00
1640
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1641
----- ------------ --------------- ----- ------------ ---------------
1642
22 1.652837 2 C px 18 -0.736435 2 C px
1643
33 0.469392 4 H s 31 -0.388333 3 H s
1644
34 0.303523 4 H s 7 -0.264443 1 O px
1645
32 -0.251108 3 H s 3 -0.169413 1 O px
1648
Vector 16 Occ=0.000000D+00 E= 9.143787D-01 Symmetry=a1
1649
MO Center= 3.1D-17, 2.6D-17, -8.8D-02, r^2= 1.4D+00
1650
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1651
----- ------------ --------------- ----- ------------ ---------------
1652
20 1.008957 2 C pz 24 -0.988253 2 C pz
1653
6 0.548933 1 O s 17 0.496968 2 C s
1654
5 0.320130 1 O pz 2 -0.242657 1 O s
1655
9 0.214585 1 O pz 21 -0.204096 2 C s
1657
Vector 17 Occ=0.000000D+00 E= 1.144291D+00 Symmetry=a1
1658
MO Center= -1.0D-16, -6.4D-17, 6.0D-01, r^2= 2.4D+00
1659
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1660
----- ------------ --------------- ----- ------------ ---------------
1661
6 1.683697 1 O s 21 1.405347 2 C s
1662
2 -0.922992 1 O s 24 -0.642743 2 C pz
1663
9 0.519011 1 O pz 5 -0.496676 1 O pz
1664
17 -0.469612 2 C s 15 -0.409985 1 O dzz
1665
31 -0.329304 3 H s 33 -0.329304 4 H s
1667
Vector 18 Occ=0.000000D+00 E= 1.154733D+00 Symmetry=e
1668
MO Center= -1.3D-01, -3.0D-01, -8.2D-01, r^2= 1.8D+00
1669
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1670
----- ------------ --------------- ----- ------------ ---------------
1671
36 1.415559 5 H s 34 -1.145278 4 H s
1672
23 1.003037 2 C py 35 -0.746271 5 H s
1673
19 -0.709513 2 C py 22 -0.692990 2 C px
1674
33 0.603781 4 H s 18 0.490197 2 C px
1675
32 -0.270281 3 H s 29 -0.207976 2 C dyz
1677
Vector 19 Occ=0.000000D+00 E= 1.154733D+00 Symmetry=e
1678
MO Center= 1.3D-01, 3.0D-01, -8.2D-01, r^2= 1.8D+00
1679
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1680
----- ------------ --------------- ----- ------------ ---------------
1681
32 1.478500 3 H s 22 -1.003037 2 C px
1682
34 -0.973320 4 H s 31 -0.779453 3 H s
1683
18 0.709513 2 C px 23 -0.692990 2 C py
1684
33 0.513126 4 H s 36 -0.505180 5 H s
1685
19 0.490197 2 C py 35 0.266327 5 H s
1690
x = 0.00000000 y = 0.00000000 z = 0.21183305
1692
moments of inertia (a.u.)
1694
65.246768709670 0.000000000000 0.000000000000
1695
0.000000000000 65.246768709670 0.000000000000
1696
0.000000000000 0.000000000000 10.964383517083
1698
Mulliken analysis of the total density
1699
--------------------------------------
1701
Atom Charge Shell Charges
1702
----------- ------ -------------------------------------------------------
1703
1 O 8 9.03 2.00 0.85 2.85 1.06 2.26 0.01
1704
2 C 6 6.05 2.00 0.63 1.93 0.54 0.83 0.12
1705
3 H 1 0.97 0.54 0.43
1706
4 H 1 0.97 0.54 0.43
1707
5 H 1 0.97 0.54 0.43
1709
Multipole analysis of the density wrt the origin
1710
------------------------------------------------
1712
L x y z total open nuclear
1713
- - - - ----- ---- -------
1714
0 0 0 0 -1.000000 0.000000 17.000000
1716
1 1 0 0 0.000000 0.000000 0.000000
1717
1 0 1 0 0.000000 0.000000 0.000000
1718
1 0 0 1 -1.429232 0.000000 0.451105
1720
2 2 0 0 -11.466900 0.000000 5.439627
1721
2 1 1 0 0.000000 0.000000 0.000000
1722
2 1 0 1 0.000000 0.000000 0.000000
1723
2 0 2 0 -11.466900 0.000000 5.439627
1724
2 0 1 1 0.000000 0.000000 0.000000
1725
2 0 0 2 -14.340504 0.000000 35.996698
1728
Parallel integral file used 4 records with 0 large values
1730
NWChem Gradients Module
1731
-----------------------
1740
RHF ENERGY GRADIENTS
1742
atom coordinates gradient
1744
1 o 0.000000 0.000000 1.535466 0.000000 0.000000 0.007729
1745
2 c 0.000000 0.000000 -1.018589 0.000000 0.000000 -0.007405
1746
3 h 1.346554 1.346554 -1.907030 -0.000172 -0.000172 -0.000108
1747
4 h -1.839428 0.492873 -1.907030 0.000235 -0.000063 -0.000108
1748
5 h 0.492873 -1.839428 -1.907030 -0.000063 0.000235 -0.000108
1750
----------------------------------------
1751
| Time | 1-e(secs) | 2-e(secs) |
1752
----------------------------------------
1753
| CPU | 0.02 | 0.17 |
1754
----------------------------------------
1755
| WALL | 0.03 | 0.20 |
1756
----------------------------------------
1758
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
1759
---- ---------------- -------- -------- -------- -------- -------- --------
1760
@ 1 -114.51187708 -6.7D-04 0.00773 0.00245 0.01803 0.03944 4.7
1768
Units are Angstrom for bonds and degrees for angles
1770
Type Name I J K L M Value Gradient
1771
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1772
1 Stretch 1 2 1.35155 0.00773
1773
2 Stretch 2 3 1.11200 -0.00018
1774
3 Stretch 2 4 1.11200 -0.00018
1775
4 Stretch 2 5 1.11200 -0.00018
1776
5 Bend 1 2 3 115.01098 0.00009
1777
6 Bend 1 2 4 115.01098 0.00009
1778
7 Bend 1 2 5 115.01098 0.00009
1779
8 Bend 3 2 4 103.40722 -0.00011
1780
9 Bend 3 2 5 103.40722 -0.00011
1781
10 Bend 4 2 5 103.40722 -0.00011
1787
dielectric constant -eps- = 78.40
1788
charge screening approach = 1
1789
screen = (eps-1)/(eps ) = 0.98724
1790
-lineq- algorithm = 1
1792
-bem- high level = 4
1793
-bem- from -octahedral-
1794
solvent radius (ang.) = 0.500
1803
solvent accessible surface
1804
--------------------------
1806
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1807
1 0.00000000 0.00000000 1.52358391 1.720
1808
2 0.00000000 0.00000000 -1.01158182 2.000
1809
3 1.34693227 1.34693227 -1.90540537 1.300
1810
4 -1.83994370 0.49301143 -1.90540537 1.300
1811
5 0.49301143 -1.83994370 -1.90540537 1.300
1812
number of segments per atom = 32
1813
number of points per atom = 640
1815
----------------------
1821
number of -cosmo- surface points = 86
1822
molecular surface = 57.496 angstrom**2
1823
molecular volume = 32.249 angstrom**3
1824
G(cav/disp) = 1.147 kcal/mol
1825
...... end of -cosmo- initialization ......
1833
ao basis = "ao basis"
1840
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
1841
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
1846
Summary of "ao basis" -> "ao basis" (cartesian)
1847
------------------------------------------------------------------------------
1848
Tag Description Shells Functions and Types
1849
---------------- ------------------------------ ------ ---------------------
1850
o 6-31g* 6 15 3s2p1d
1851
c 6-31g* 6 15 3s2p1d
1855
Symmetry analysis of basis
1856
--------------------------
1863
Forming initial guess at 4.7s
1866
Loading old vectors from job with title :
1871
Symmetry analysis of molecular orbitals - initial
1872
-------------------------------------------------
1874
Numbering of irreducible representations:
1880
1 a1 2 a1 3 a1 4 a1 5 e
1881
6 e 7 a1 8 e 9 e 10 a1
1882
11 e 12 e 13 a1 14 e 15 e
1883
16 a1 17 a1 18 e 19 e
1886
Starting SCF solution at 4.7s
1890
----------------------------------------------
1891
Quadratically convergent ROHF
1893
Convergence threshold : 1.000E-04
1894
Maximum no. of iterations : 30
1895
Final Fock-matrix accuracy: 1.000E-07
1896
----------------------------------------------
1900
#quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
1903
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
1904
Record size in doubles = 65536 No. of integs per rec = 43688
1905
Max. records in memory = 2 Max. records in file = 2209
1906
No. of bits per label = 8 No. of bits per value = 64
1909
File balance: exchanges= 0 moved= 0 time= 0.0
1912
iter energy gnorm gmax time
1913
----- ------------------- --------- --------- --------
1914
1 -114.3785632671 1.72D-01 6.49D-02 1.9
1915
2 -114.3832926935 7.56D-03 2.82D-03 1.9
1916
3 -114.3832991834 1.74D-05 6.87D-06 1.9
1917
COSMO solvation phase
1919
iter energy gnorm gmax time
1920
----- ------------------- --------- --------- --------
1921
1 -114.5082992349 1.36D-01 5.67D-02 2.0
1922
2 -114.5117958035 2.79D-02 1.34D-02 2.0
1923
3 -114.5119377902 5.38D-03 2.58D-03 2.1
1924
4 -114.5119428175 1.01D-03 4.63D-04 2.1
1925
5 -114.5119430168 1.88D-04 8.71D-05 2.2
1926
6 -114.5119430133 3.51D-05 1.67D-05 2.2
1928
COSMO solvation results
1929
-----------------------
1931
gas phase energy = -114.3832991834
1932
sol phase energy = -114.5119430133
1933
(electrostatic) solvation energy = 0.1286438299 ( 80.73 kcal/mol)
1939
Total SCF energy = -114.511943013285
1940
One-electron energy = -234.953321054381
1941
Two-electron energy = 81.706499824636
1942
Nuclear repulsion energy = 34.516016870278
1944
Time for solution = 0.4s
1948
Symmetry analysis of molecular orbitals - final
1949
-----------------------------------------------
1951
Numbering of irreducible representations:
1957
1 a1 2 a1 3 a1 4 a1 5 e
1958
6 e 7 a1 8 e 9 e 10 a1
1959
11 e 12 e 13 a1 14 e 15 e
1960
16 a1 17 a1 18 e 19 e
1986
ROHF Final Molecular Orbital Analysis
1987
-------------------------------------
1989
Vector 2 Occ=2.000000D+00 E=-1.121455D+01 Symmetry=a1
1990
MO Center= 8.5D-22, -3.4D-21, -5.4D-01, r^2= 2.7D-02
1991
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1992
----- ------------ --------------- ----- ------------ ---------------
1995
Vector 3 Occ=2.000000D+00 E=-1.188842D+00 Symmetry=a1
1996
MO Center= -2.2D-19, -1.2D-18, 4.6D-01, r^2= 6.3D-01
1997
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
1998
----- ------------ --------------- ----- ------------ ---------------
1999
6 0.435632 1 O s 2 0.422109 1 O s
2000
1 -0.195781 1 O s 17 0.189737 2 C s
2002
Vector 4 Occ=2.000000D+00 E=-8.215792D-01 Symmetry=a1
2003
MO Center= -7.8D-18, 3.5D-18, -6.0D-01, r^2= 1.4D+00
2004
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2005
----- ------------ --------------- ----- ------------ ---------------
2006
21 -0.311348 2 C s 17 -0.305076 2 C s
2007
6 0.303371 1 O s 2 0.190745 1 O s
2008
20 0.168226 2 C pz 16 0.158025 2 C s
2010
Vector 5 Occ=2.000000D+00 E=-5.362723D-01 Symmetry=e
2011
MO Center= 1.5D-01, 1.1D-01, -4.5D-01, r^2= 1.5D+00
2012
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2013
----- ------------ --------------- ----- ------------ ---------------
2014
19 0.295525 2 C py 18 0.257298 2 C px
2015
31 0.228349 3 H s 32 0.216599 3 H s
2016
4 0.188384 1 O py 3 0.164015 1 O px
2018
Vector 6 Occ=2.000000D+00 E=-5.362723D-01 Symmetry=e
2019
MO Center= -1.5D-01, -1.1D-01, -4.5D-01, r^2= 1.5D+00
2020
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2021
----- ------------ --------------- ----- ------------ ---------------
2022
18 0.295525 2 C px 19 -0.257298 2 C py
2023
33 -0.205651 4 H s 34 -0.195069 4 H s
2024
35 0.189861 5 H s 3 0.188384 1 O px
2025
36 0.180091 5 H s 4 -0.164015 1 O py
2027
Vector 7 Occ=2.000000D+00 E=-4.739891D-01 Symmetry=a1
2028
MO Center= -1.1D-17, -1.4D-17, 5.0D-01, r^2= 1.2D+00
2029
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2030
----- ------------ --------------- ----- ------------ ---------------
2031
5 0.469776 1 O pz 20 -0.361313 2 C pz
2032
6 0.349622 1 O s 9 0.341122 1 O pz
2034
Vector 8 Occ=2.000000D+00 E=-3.049445D-01 Symmetry=e
2035
MO Center= -1.4D-02, 9.8D-02, 3.7D-01, r^2= 1.5D+00
2036
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2037
----- ------------ --------------- ----- ------------ ---------------
2038
3 0.515781 1 O px 7 0.481528 1 O px
2039
32 -0.264316 3 H s 34 0.247110 4 H s
2040
4 0.170929 1 O py 8 0.159578 1 O py
2043
Vector 9 Occ=2.000000D+00 E=-3.049445D-01 Symmetry=e
2044
MO Center= 1.4D-02, -9.8D-02, 3.7D-01, r^2= 1.5D+00
2045
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2046
----- ------------ --------------- ----- ------------ ---------------
2047
4 0.515781 1 O py 8 0.481528 1 O py
2048
36 0.295272 5 H s 35 0.175835 5 H s
2049
3 -0.170929 1 O px 34 -0.162538 4 H s
2052
Vector 10 Occ=0.000000D+00 E= 2.831065D-01 Symmetry=a1
2053
MO Center= -1.1D-16, -2.2D-16, -1.1D+00, r^2= 3.5D+00
2054
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2055
----- ------------ --------------- ----- ------------ ---------------
2056
21 2.433509 2 C s 32 -1.235654 3 H s
2057
34 -1.235654 4 H s 36 -1.235654 5 H s
2058
24 -0.849316 2 C pz 20 -0.177766 2 C pz
2060
Vector 11 Occ=0.000000D+00 E= 3.699121D-01 Symmetry=e
2061
MO Center= 6.0D-03, 4.5D-01, -9.5D-01, r^2= 3.0D+00
2062
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2063
----- ------------ --------------- ----- ------------ ---------------
2064
32 1.719973 3 H s 34 -1.465386 4 H s
2065
22 -1.360446 2 C px 23 -0.574158 2 C py
2066
18 -0.349047 2 C px 7 0.314633 1 O px
2069
Vector 12 Occ=0.000000D+00 E= 3.699121D-01 Symmetry=e
2070
MO Center= -6.0D-03, -4.5D-01, -9.5D-01, r^2= 3.0D+00
2071
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2072
----- ------------ --------------- ----- ------------ ---------------
2073
36 1.839068 5 H s 23 1.360446 2 C py
2074
34 -1.140013 4 H s 32 -0.699055 3 H s
2075
22 -0.574158 2 C px 19 0.349047 2 C py
2078
Vector 13 Occ=0.000000D+00 E= 4.223856D-01 Symmetry=a1
2079
MO Center= -1.1D-16, 5.4D-16, -5.9D-01, r^2= 2.6D+00
2080
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2081
----- ------------ --------------- ----- ------------ ---------------
2082
6 1.844247 1 O s 24 -1.778810 2 C pz
2083
21 -1.604644 2 C s 9 -0.991275 1 O pz
2086
Vector 14 Occ=0.000000D+00 E= 8.225483D-01 Symmetry=e
2087
MO Center= -1.9D-01, 5.3D-02, -5.1D-01, r^2= 2.1D+00
2088
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2089
----- ------------ --------------- ----- ------------ ---------------
2090
23 1.613246 2 C py 19 -0.718584 2 C py
2091
35 0.434236 5 H s 31 -0.431420 3 H s
2092
22 0.422538 2 C px 36 0.286262 5 H s
2093
32 -0.284405 3 H s 8 -0.260386 1 O py
2094
18 -0.188210 2 C px 4 -0.164232 1 O py
2096
Vector 15 Occ=0.000000D+00 E= 8.225483D-01 Symmetry=e
2097
MO Center= 1.9D-01, -5.3D-02, -5.1D-01, r^2= 2.1D+00
2098
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2099
----- ------------ --------------- ----- ------------ ---------------
2100
22 1.613246 2 C px 18 -0.718584 2 C px
2101
33 0.499787 4 H s 23 -0.422538 2 C py
2102
34 0.329475 4 H s 7 -0.260386 1 O px
2103
31 -0.252333 3 H s 35 -0.247454 5 H s
2104
19 0.188210 2 C py 32 -0.166346 3 H s
2106
Vector 16 Occ=0.000000D+00 E= 9.223937D-01 Symmetry=a1
2107
MO Center= 6.0D-18, 6.5D-18, -6.9D-02, r^2= 1.3D+00
2108
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2109
----- ------------ --------------- ----- ------------ ---------------
2110
20 1.010319 2 C pz 24 -0.967835 2 C pz
2111
6 0.530134 1 O s 17 0.500653 2 C s
2112
5 0.316200 1 O pz 2 -0.247789 1 O s
2113
9 0.241919 1 O pz 21 -0.182757 2 C s
2115
Vector 17 Occ=0.000000D+00 E= 1.145044D+00 Symmetry=a1
2116
MO Center= 2.4D-16, 1.8D-16, 6.2D-01, r^2= 2.4D+00
2117
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2118
----- ------------ --------------- ----- ------------ ---------------
2119
6 1.665578 1 O s 21 1.379606 2 C s
2120
2 -0.913738 1 O s 24 -0.633610 2 C pz
2121
9 0.536870 1 O pz 5 -0.507304 1 O pz
2122
17 -0.457228 2 C s 15 -0.411400 1 O dzz
2123
31 -0.326233 3 H s 33 -0.326233 4 H s
2125
Vector 18 Occ=0.000000D+00 E= 1.153063D+00 Symmetry=e
2126
MO Center= 1.3D-01, 3.0D-01, -8.2D-01, r^2= 1.8D+00
2127
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2128
----- ------------ --------------- ----- ------------ ---------------
2129
32 1.472022 3 H s 22 -1.000391 2 C px
2130
34 -0.981781 4 H s 31 -0.780019 3 H s
2131
18 0.709860 2 C px 23 -0.677006 2 C py
2132
33 0.520242 4 H s 36 -0.490241 5 H s
2133
19 0.480392 2 C py 35 0.259777 5 H s
2135
Vector 19 Occ=0.000000D+00 E= 1.153063D+00 Symmetry=e
2136
MO Center= -1.3D-01, -3.0D-01, -8.2D-01, r^2= 1.8D+00
2137
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2138
----- ------------ --------------- ----- ------------ ---------------
2139
36 1.416704 5 H s 34 -1.132913 4 H s
2140
23 1.000391 2 C py 35 -0.750706 5 H s
2141
19 -0.709860 2 C py 22 -0.677006 2 C px
2142
33 0.600327 4 H s 18 0.480392 2 C px
2143
32 -0.283791 3 H s 29 -0.209152 2 C dyz
2148
x = 0.00000000 y = 0.00000000 z = 0.20857502
2150
moments of inertia (a.u.)
2152
64.521480445071 0.000000000000 0.000000000000
2153
0.000000000000 64.521480445071 0.000000000000
2154
0.000000000000 0.000000000000 10.970537145561
2156
Mulliken analysis of the total density
2157
--------------------------------------
2159
Atom Charge Shell Charges
2160
----------- ------ -------------------------------------------------------
2161
1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01
2162
2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12
2163
3 H 1 0.98 0.54 0.43
2164
4 H 1 0.98 0.54 0.43
2165
5 H 1 0.98 0.54 0.43
2167
Multipole analysis of the density wrt the origin
2168
------------------------------------------------
2170
L x y z total open nuclear
2171
- - - - ----- ---- -------
2172
0 0 0 0 -1.000000 0.000000 17.000000
2174
1 1 0 0 0.000000 0.000000 0.000000
2175
1 0 1 0 0.000000 0.000000 0.000000
2176
1 0 0 1 -1.397448 0.000000 0.402964
2178
2 2 0 0 -11.485371 0.000000 5.442680
2179
2 1 1 0 0.000000 0.000000 0.000000
2180
2 1 0 1 0.000000 0.000000 0.000000
2181
2 0 2 0 -11.485371 0.000000 5.442680
2182
2 0 1 1 0.000000 0.000000 0.000000
2183
2 0 0 2 -14.332391 0.000000 35.601959
2186
Parallel integral file used 4 records with 0 large values
2189
step= 1.00 grad=-1.4D-04 hess= 7.9D-05 energy= -114.511943 mode=accept
2190
new step= 1.00 predicted energy= -114.511943
2197
Geometry "geometry" -> "geometry"
2198
---------------------------------
2200
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
2202
No. Tag Charge X Y Z
2203
---- ---------------- ---------- -------------- -------------- --------------
2204
1 o 8.0000 0.00000000 0.00000000 0.80624594
2205
2 c 6.0000 0.00000000 0.00000000 -0.53530608
2206
3 h 1.0000 0.71276591 0.71276591 -1.00829717
2207
4 h 1.0000 -0.97365634 0.26089043 -1.00829717
2208
5 h 1.0000 0.26089043 -0.97365634 -1.00829717
2218
Effective nuclear repulsion energy (a.u.) 34.5160168703
2220
Nuclear Dipole moment (a.u.)
2221
----------------------------
2223
---------------- ---------------- ----------------
2224
0.0000000000 0.0000000000 0.4029643086
2226
Symmetry information
2227
--------------------
2232
No. of unique centers 3
2234
Symmetry unique atoms
2242
dielectric constant -eps- = 78.40
2243
charge screening approach = 1
2244
screen = (eps-1)/(eps ) = 0.98724
2245
-lineq- algorithm = 1
2247
-bem- high level = 4
2248
-bem- from -octahedral-
2249
solvent radius (ang.) = 0.500
2258
solvent accessible surface
2259
--------------------------
2261
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
2262
1 0.00000000 0.00000000 1.52358391 1.720
2263
2 0.00000000 0.00000000 -1.01158182 2.000
2264
3 1.34693227 1.34693227 -1.90540537 1.300
2265
4 -1.83994370 0.49301143 -1.90540537 1.300
2266
5 0.49301143 -1.83994370 -1.90540537 1.300
2267
number of segments per atom = 32
2268
number of points per atom = 640
2270
----------------------
2276
number of -cosmo- surface points = 86
2277
molecular surface = 57.496 angstrom**2
2278
molecular volume = 32.249 angstrom**3
2279
G(cav/disp) = 1.147 kcal/mol
2280
...... end of -cosmo- initialization ......
2288
ao basis = "ao basis"
2295
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2296
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2301
Summary of "ao basis" -> "ao basis" (cartesian)
2302
------------------------------------------------------------------------------
2303
Tag Description Shells Functions and Types
2304
---------------- ------------------------------ ------ ---------------------
2305
o 6-31g* 6 15 3s2p1d
2306
c 6-31g* 6 15 3s2p1d
2310
Symmetry analysis of basis
2311
--------------------------
2318
The SCF is already converged
2320
Total SCF energy = -114.511943013285
2322
NWChem Gradients Module
2323
-----------------------
2332
RHF ENERGY GRADIENTS
2334
atom coordinates gradient
2336
1 o 0.000000 0.000000 1.523584 0.000000 0.000000 -0.000022
2337
2 c 0.000000 0.000000 -1.011582 0.000000 0.000000 -0.000011
2338
3 h 1.346932 1.346932 -1.905405 -0.000092 -0.000092 0.000011
2339
4 h -1.839944 0.493011 -1.905405 0.000125 -0.000034 0.000011
2340
5 h 0.493011 -1.839944 -1.905405 -0.000034 0.000125 0.000011
2342
----------------------------------------
2343
| Time | 1-e(secs) | 2-e(secs) |
2344
----------------------------------------
2345
| CPU | 0.02 | 0.19 |
2346
----------------------------------------
2347
| WALL | 0.03 | 0.19 |
2348
----------------------------------------
2350
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
2351
---- ---------------- -------- -------- -------- -------- -------- --------
2352
@ 2 -114.51194301 -6.6D-05 0.00012 0.00007 0.00364 0.01188 6.0
2360
Units are Angstrom for bonds and degrees for angles
2362
Type Name I J K L M Value Gradient
2363
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
2364
1 Stretch 1 2 1.34155 -0.00002
2365
2 Stretch 2 3 1.11346 -0.00012
2366
3 Stretch 2 4 1.11346 -0.00012
2367
4 Stretch 2 5 1.11346 -0.00012
2368
5 Bend 1 2 3 115.13765 0.00002
2369
6 Bend 1 2 4 115.13765 0.00002
2370
7 Bend 1 2 5 115.13765 0.00002
2371
8 Bend 3 2 4 103.25732 -0.00002
2372
9 Bend 3 2 5 103.25732 -0.00002
2373
10 Bend 4 2 5 103.25732 -0.00002
2379
dielectric constant -eps- = 78.40
2380
charge screening approach = 1
2381
screen = (eps-1)/(eps ) = 0.98724
2382
-lineq- algorithm = 1
2384
-bem- high level = 4
2385
-bem- from -octahedral-
2386
solvent radius (ang.) = 0.500
2395
solvent accessible surface
2396
--------------------------
2398
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
2399
1 0.00000000 0.00000000 1.52346813 1.720
2400
2 0.00000000 0.00000000 -1.01173600 2.000
2401
3 1.34729571 1.34729571 -1.90531538 1.300
2402
4 -1.84044017 0.49314446 -1.90531538 1.300
2403
5 0.49314446 -1.84044017 -1.90531538 1.300
2404
number of segments per atom = 32
2405
number of points per atom = 640
2407
----------------------
2413
number of -cosmo- surface points = 86
2414
molecular surface = 57.496 angstrom**2
2415
molecular volume = 32.249 angstrom**3
2416
G(cav/disp) = 1.147 kcal/mol
2417
...... end of -cosmo- initialization ......
2425
ao basis = "ao basis"
2432
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2433
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2438
Summary of "ao basis" -> "ao basis" (cartesian)
2439
------------------------------------------------------------------------------
2440
Tag Description Shells Functions and Types
2441
---------------- ------------------------------ ------ ---------------------
2442
o 6-31g* 6 15 3s2p1d
2443
c 6-31g* 6 15 3s2p1d
2447
Symmetry analysis of basis
2448
--------------------------
2455
Forming initial guess at 6.0s
2458
Loading old vectors from job with title :
2463
Symmetry analysis of molecular orbitals - initial
2464
-------------------------------------------------
2466
Numbering of irreducible representations:
2472
1 a1 2 a1 3 a1 4 a1 5 e
2473
6 e 7 a1 8 e 9 e 10 a1
2474
11 e 12 e 13 a1 14 e 15 e
2475
16 a1 17 a1 18 e 19 e
2478
Starting SCF solution at 6.0s
2482
----------------------------------------------
2483
Quadratically convergent ROHF
2485
Convergence threshold : 1.000E-04
2486
Maximum no. of iterations : 30
2487
Final Fock-matrix accuracy: 1.000E-07
2488
----------------------------------------------
2492
#quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
2495
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
2496
Record size in doubles = 65536 No. of integs per rec = 43688
2497
Max. records in memory = 2 Max. records in file = 2209
2498
No. of bits per label = 8 No. of bits per value = 64
2501
File balance: exchanges= 0 moved= 0 time= 0.0
2504
iter energy gnorm gmax time
2505
----- ------------------- --------- --------- --------
2506
1 -114.3789644762 1.64D-01 7.02D-02 2.6
2507
2 -114.3832965950 7.13D-03 2.71D-03 2.6
2508
3 -114.3833030406 1.75D-05 5.78D-06 2.6
2509
COSMO solvation phase
2511
iter energy gnorm gmax time
2512
----- ------------------- --------- --------- --------
2513
1 -114.5082993459 1.36D-01 5.39D-02 2.6
2514
2 -114.5117959870 2.79D-02 1.34D-02 2.7
2515
3 -114.5119379355 5.38D-03 2.58D-03 2.7
2516
4 -114.5119430057 1.01D-03 4.63D-04 2.8
2517
5 -114.5119431709 1.88D-04 8.71D-05 2.9
2518
6 -114.5119431705 3.51D-05 1.67D-05 2.9
2520
COSMO solvation results
2521
-----------------------
2523
gas phase energy = -114.3833030406
2524
sol phase energy = -114.5119431705
2525
(electrostatic) solvation energy = 0.1286401299 ( 80.72 kcal/mol)
2531
Total SCF energy = -114.511943170532
2532
One-electron energy = -234.949113483677
2533
Two-electron energy = 81.704458640881
2534
Nuclear repulsion energy = 34.513905998969
2536
Time for solution = 0.4s
2540
Symmetry analysis of molecular orbitals - final
2541
-----------------------------------------------
2543
Numbering of irreducible representations:
2549
1 a1 2 a1 3 a1 4 a1 5 e
2550
6 e 7 a1 8 e 9 e 10 a1
2551
11 e 12 e 13 a1 14 e 15 e
2552
16 a1 17 a1 18 e 19 e
2578
ROHF Final Molecular Orbital Analysis
2579
-------------------------------------
2581
Vector 2 Occ=2.000000D+00 E=-1.121463D+01 Symmetry=a1
2582
MO Center= 3.4D-21, 1.7D-21, -5.4D-01, r^2= 2.7D-02
2583
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2584
----- ------------ --------------- ----- ------------ ---------------
2587
Vector 3 Occ=2.000000D+00 E=-1.188840D+00 Symmetry=a1
2588
MO Center= 1.6D-19, -2.0D-18, 4.6D-01, r^2= 6.3D-01
2589
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2590
----- ------------ --------------- ----- ------------ ---------------
2591
6 0.435640 1 O s 2 0.422114 1 O s
2592
1 -0.195783 1 O s 17 0.189723 2 C s
2594
Vector 4 Occ=2.000000D+00 E=-8.214909D-01 Symmetry=a1
2595
MO Center= -1.0D-17, -6.9D-18, -6.0D-01, r^2= 1.4D+00
2596
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2597
----- ------------ --------------- ----- ------------ ---------------
2598
21 -0.311433 2 C s 17 -0.305090 2 C s
2599
6 0.303432 1 O s 2 0.190750 1 O s
2600
20 0.168148 2 C pz 16 0.158032 2 C s
2602
Vector 5 Occ=2.000000D+00 E=-5.362593D-01 Symmetry=e
2603
MO Center= -6.2D-02, 1.8D-01, -4.5D-01, r^2= 1.5D+00
2604
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2605
----- ------------ --------------- ----- ------------ ---------------
2606
18 0.381920 2 C px 3 0.243498 1 O px
2607
33 -0.202283 4 H s 31 0.193878 3 H s
2608
34 -0.191882 4 H s 22 0.186822 2 C px
2609
32 0.183910 3 H s 7 0.165099 1 O px
2611
Vector 6 Occ=2.000000D+00 E=-5.362593D-01 Symmetry=e
2612
MO Center= 6.2D-02, -1.8D-01, -4.5D-01, r^2= 1.5D+00
2613
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2614
----- ------------ --------------- ----- ------------ ---------------
2615
19 0.381920 2 C py 4 0.243498 1 O py
2616
35 -0.228724 5 H s 36 -0.216963 5 H s
2617
23 0.186822 2 C py 8 0.165099 1 O py
2619
Vector 7 Occ=2.000000D+00 E=-4.739689D-01 Symmetry=a1
2620
MO Center= 1.7D-18, 6.9D-18, 5.0D-01, r^2= 1.2D+00
2621
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2622
----- ------------ --------------- ----- ------------ ---------------
2623
5 0.469763 1 O pz 20 -0.361333 2 C pz
2624
6 0.349571 1 O s 9 0.341121 1 O pz
2626
Vector 8 Occ=2.000000D+00 E=-3.049402D-01 Symmetry=e
2627
MO Center= -3.1D-02, 9.4D-02, 3.7D-01, r^2= 1.5D+00
2628
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2629
----- ------------ --------------- ----- ------------ ---------------
2630
3 0.528552 1 O px 7 0.493460 1 O px
2631
34 0.260150 4 H s 32 -0.251920 3 H s
2632
33 0.154930 4 H s 31 -0.150028 3 H s
2634
Vector 9 Occ=2.000000D+00 E=-3.049402D-01 Symmetry=e
2635
MO Center= 3.1D-02, -9.4D-02, 3.7D-01, r^2= 1.5D+00
2636
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2637
----- ------------ --------------- ----- ------------ ---------------
2638
4 0.528552 1 O py 8 0.493460 1 O py
2639
36 0.295644 5 H s 35 0.176068 5 H s
2642
Vector 10 Occ=0.000000D+00 E= 2.830775D-01 Symmetry=a1
2643
MO Center= 6.4D-16, 6.7D-16, -1.1D+00, r^2= 3.5D+00
2644
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2645
----- ------------ --------------- ----- ------------ ---------------
2646
21 2.432415 2 C s 32 -1.235231 3 H s
2647
34 -1.235231 4 H s 36 -1.235231 5 H s
2648
24 -0.848792 2 C pz 20 -0.177814 2 C pz
2650
Vector 11 Occ=0.000000D+00 E= 3.698522D-01 Symmetry=e
2651
MO Center= 1.9D-01, 4.1D-01, -9.5D-01, r^2= 3.0D+00
2652
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2653
----- ------------ --------------- ----- ------------ ---------------
2654
32 1.827998 3 H s 22 -1.209031 2 C px
2655
34 -1.192338 4 H s 23 -0.847459 2 C py
2656
36 -0.635660 5 H s 18 -0.310255 2 C px
2657
7 0.279621 1 O px 19 -0.217471 2 C py
2660
Vector 12 Occ=0.000000D+00 E= 3.698522D-01 Symmetry=e
2661
MO Center= -1.9D-01, -4.1D-01, -9.5D-01, r^2= 3.0D+00
2662
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2663
----- ------------ --------------- ----- ------------ ---------------
2664
36 1.743792 5 H s 34 -1.422394 4 H s
2665
23 1.209031 2 C py 22 -0.847459 2 C px
2666
32 -0.321398 3 H s 19 0.310255 2 C py
2667
8 -0.279621 1 O py 18 -0.217471 2 C px
2670
Vector 13 Occ=0.000000D+00 E= 4.223806D-01 Symmetry=a1
2671
MO Center= -1.7D-17, 3.1D-16, -5.9D-01, r^2= 2.6D+00
2672
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2673
----- ------------ --------------- ----- ------------ ---------------
2674
6 1.844145 1 O s 24 -1.778598 2 C pz
2675
21 -1.605069 2 C s 9 -0.991268 1 O pz
2678
Vector 14 Occ=0.000000D+00 E= 8.226195D-01 Symmetry=e
2679
MO Center= 3.2D-03, -2.0D-01, -5.1D-01, r^2= 2.1D+00
2680
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2681
----- ------------ --------------- ----- ------------ ---------------
2682
22 1.545944 2 C px 18 -0.688774 2 C px
2683
23 0.625510 2 C py 31 -0.460122 3 H s
2684
33 0.398968 4 H s 32 -0.303316 3 H s
2685
19 -0.278687 2 C py 34 0.263002 4 H s
2686
7 -0.249486 1 O px 26 -0.158460 2 C dxy
2688
Vector 15 Occ=0.000000D+00 E= 8.226195D-01 Symmetry=e
2689
MO Center= -3.2D-03, 2.0D-01, -5.1D-01, r^2= 2.1D+00
2690
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2691
----- ------------ --------------- ----- ------------ ---------------
2692
23 1.545944 2 C py 19 -0.688774 2 C py
2693
22 -0.625510 2 C px 35 0.495996 5 H s
2694
36 0.326964 5 H s 33 -0.300960 4 H s
2695
18 0.278687 2 C px 8 -0.249486 1 O py
2696
34 -0.198395 4 H s 31 -0.195036 3 H s
2698
Vector 16 Occ=0.000000D+00 E= 9.223628D-01 Symmetry=a1
2699
MO Center= 5.9D-18, -5.2D-18, -6.9D-02, r^2= 1.3D+00
2700
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2701
----- ------------ --------------- ----- ------------ ---------------
2702
20 1.010391 2 C pz 24 -0.967728 2 C pz
2703
6 0.530110 1 O s 17 0.500557 2 C s
2704
5 0.316193 1 O pz 2 -0.247776 1 O s
2705
9 0.241897 1 O pz 21 -0.182936 2 C s
2707
Vector 17 Occ=0.000000D+00 E= 1.144927D+00 Symmetry=a1
2708
MO Center= 5.0D-17, 1.1D-16, 6.1D-01, r^2= 2.4D+00
2709
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2710
----- ------------ --------------- ----- ------------ ---------------
2711
6 1.665071 1 O s 21 1.377841 2 C s
2712
2 -0.913620 1 O s 24 -0.632768 2 C pz
2713
9 0.536344 1 O pz 5 -0.506758 1 O pz
2714
17 -0.456540 2 C s 15 -0.411288 1 O dzz
2715
31 -0.326994 3 H s 33 -0.326994 4 H s
2717
Vector 18 Occ=0.000000D+00 E= 1.152944D+00 Symmetry=e
2718
MO Center= -2.9D-01, -1.5D-01, -8.2D-01, r^2= 1.8D+00
2719
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2720
----- ------------ --------------- ----- ------------ ---------------
2721
34 1.401050 4 H s 36 -1.161852 5 H s
2722
22 0.979329 2 C px 33 -0.742581 4 H s
2723
23 -0.706766 2 C py 18 -0.694910 2 C px
2724
35 0.615802 5 H s 19 0.501505 2 C py
2725
32 -0.239198 3 H s 27 -0.204696 2 C dxz
2727
Vector 19 Occ=0.000000D+00 E= 1.152944D+00 Symmetry=e
2728
MO Center= 2.9D-01, 1.5D-01, -8.2D-01, r^2= 1.8D+00
2729
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
2730
----- ------------ --------------- ----- ------------ ---------------
2731
32 1.479692 3 H s 23 -0.979329 2 C py
2732
36 -0.946998 5 H s 31 -0.784262 3 H s
2733
22 -0.706766 2 C px 19 0.694910 2 C py
2734
34 -0.532695 4 H s 18 0.501505 2 C px
2735
35 0.501925 5 H s 33 0.282337 4 H s
2740
x = 0.00000000 y = 0.00000000 z = 0.20846444
2742
moments of inertia (a.u.)
2744
64.522935250509 0.000000000000 0.000000000000
2745
0.000000000000 64.522935250509 0.000000000000
2746
0.000000000000 0.000000000000 10.976458327942
2748
Mulliken analysis of the total density
2749
--------------------------------------
2751
Atom Charge Shell Charges
2752
----------- ------ -------------------------------------------------------
2753
1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01
2754
2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12
2755
3 H 1 0.98 0.54 0.43
2756
4 H 1 0.98 0.54 0.43
2757
5 H 1 0.98 0.54 0.43
2759
Multipole analysis of the density wrt the origin
2760
------------------------------------------------
2762
L x y z total open nuclear
2763
- - - - ----- ---- -------
2764
0 0 0 0 -1.000000 0.000000 17.000000
2766
1 1 0 0 0.000000 0.000000 0.000000
2767
1 0 1 0 0.000000 0.000000 0.000000
2768
1 0 0 1 -1.397184 0.000000 0.401383
2770
2 2 0 0 -11.485782 0.000000 5.445617
2771
2 1 1 0 0.000000 0.000000 0.000000
2772
2 1 0 1 0.000000 0.000000 0.000000
2773
2 0 2 0 -11.485782 0.000000 5.445617
2774
2 0 1 1 0.000000 0.000000 0.000000
2775
2 0 0 2 -14.333015 0.000000 35.599980
2778
Parallel integral file used 4 records with 0 large values
2781
step= 1.00 grad=-1.9D-07 hess= 3.6D-08 energy= -114.511943 mode=downhill
2782
new step= 2.70 predicted energy= -114.511943
2789
Geometry "geometry" -> "geometry"
2790
---------------------------------
2792
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
2794
No. Tag Charge X Y Z
2795
---- ---------------- ---------- -------------- -------------- --------------
2796
1 o 8.0000 0.00000000 0.00000000 0.80608007
2797
2 c 6.0000 0.00000000 0.00000000 -0.53552691
2798
3 h 1.0000 0.71328603 0.71328603 -1.00816827
2799
4 h 1.0000 -0.97436684 0.26108081 -1.00816827
2800
5 h 1.0000 0.26108081 -0.97436684 -1.00816827
2810
Effective nuclear repulsion energy (a.u.) 34.5103104188
2812
Nuclear Dipole moment (a.u.)
2813
----------------------------
2815
---------------- ---------------- ----------------
2816
0.0000000000 0.0000000000 0.3986836154
2818
Symmetry information
2819
--------------------
2824
No. of unique centers 3
2826
Symmetry unique atoms
2834
dielectric constant -eps- = 78.40
2835
charge screening approach = 1
2836
screen = (eps-1)/(eps ) = 0.98724
2837
-lineq- algorithm = 1
2839
-bem- high level = 4
2840
-bem- from -octahedral-
2841
solvent radius (ang.) = 0.500
2850
solvent accessible surface
2851
--------------------------
2853
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
2854
1 0.00000000 0.00000000 1.52327046 1.720
2855
2 0.00000000 0.00000000 -1.01199912 2.000
2856
3 1.34791515 1.34791515 -1.90516178 1.300
2857
4 -1.84128633 0.49337119 -1.90516178 1.300
2858
5 0.49337119 -1.84128633 -1.90516178 1.300
2859
number of segments per atom = 32
2860
number of points per atom = 640
2862
----------------------
2868
number of -cosmo- surface points = 86
2869
molecular surface = 57.496 angstrom**2
2870
molecular volume = 32.249 angstrom**3
2871
G(cav/disp) = 1.147 kcal/mol
2872
...... end of -cosmo- initialization ......
2880
ao basis = "ao basis"
2887
input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2888
output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs
2893
Summary of "ao basis" -> "ao basis" (cartesian)
2894
------------------------------------------------------------------------------
2895
Tag Description Shells Functions and Types
2896
---------------- ------------------------------ ------ ---------------------
2897
o 6-31g* 6 15 3s2p1d
2898
c 6-31g* 6 15 3s2p1d
2902
Symmetry analysis of basis
2903
--------------------------
2910
Forming initial guess at 7.0s
2913
Loading old vectors from job with title :
2918
Symmetry analysis of molecular orbitals - initial
2919
-------------------------------------------------
2921
Numbering of irreducible representations:
2927
1 a1 2 a1 3 a1 4 a1 5 e
2928
6 e 7 a1 8 e 9 e 10 a1
2929
11 e 12 e 13 a1 14 e 15 e
2930
16 a1 17 a1 18 e 19 e
2933
Starting SCF solution at 7.0s
2937
----------------------------------------------
2938
Quadratically convergent ROHF
2940
Convergence threshold : 1.000E-04
2941
Maximum no. of iterations : 30
2942
Final Fock-matrix accuracy: 1.000E-07
2943
----------------------------------------------
2947
#quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0%
2950
Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0
2951
Record size in doubles = 65536 No. of integs per rec = 43688
2952
Max. records in memory = 2 Max. records in file = 2209
2953
No. of bits per label = 8 No. of bits per value = 64
2956
File balance: exchanges= 0 moved= 0 time= 0.0
2959
iter energy gnorm gmax time
2960
----- ------------------- --------- --------- --------
2961
1 -114.3789694739 1.64D-01 7.02D-02 3.0
2962
2 -114.3833027021 7.14D-03 2.98D-03 3.0
2963
3 -114.3833091560 1.75D-05 6.36D-06 3.0
2964
COSMO solvation phase
2966
iter energy gnorm gmax time
2967
----- ------------------- --------- --------- --------
2968
1 -114.5082989631 1.36D-01 5.92D-02 3.1
2969
2 -114.5117957758 2.79D-02 1.34D-02 3.1
2970
3 -114.5119377390 5.38D-03 2.58D-03 3.2
2971
4 -114.5119428193 1.01D-03 4.63D-04 3.3
2972
5 -114.5119429812 1.88D-04 8.71D-05 3.3
2973
6 -114.5119429779 3.51D-05 1.67D-05 3.4
2975
COSMO solvation results
2976
-----------------------
2978
gas phase energy = -114.3833091560
2979
sol phase energy = -114.5119429779
2980
(electrostatic) solvation energy = 0.1286338219 ( 80.72 kcal/mol)
2986
Total SCF energy = -114.511942977877
2987
One-electron energy = -234.941945789077
2988
Two-electron energy = 81.700981543369
2989
Nuclear repulsion energy = 34.510310418813
2991
Time for solution = 0.4s
2995
Symmetry analysis of molecular orbitals - final
2996
-----------------------------------------------
2998
Numbering of irreducible representations:
3004
1 a1 2 a1 3 a1 4 a1 5 e
3005
6 e 7 a1 8 e 9 e 10 a1
3006
11 e 12 e 13 a1 14 e 15 e
3007
16 a1 17 a1 18 e 19 e
3033
ROHF Final Molecular Orbital Analysis
3034
-------------------------------------
3036
Vector 2 Occ=2.000000D+00 E=-1.121476D+01 Symmetry=a1
3037
MO Center= -3.0D-21, 0.0D+00, -5.4D-01, r^2= 2.7D-02
3038
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3039
----- ------------ --------------- ----- ------------ ---------------
3042
Vector 3 Occ=2.000000D+00 E=-1.188836D+00 Symmetry=a1
3043
MO Center= 4.1D-19, -5.3D-18, 4.6D-01, r^2= 6.3D-01
3044
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3045
----- ------------ --------------- ----- ------------ ---------------
3046
6 0.435652 1 O s 2 0.422123 1 O s
3047
1 -0.195786 1 O s 17 0.189700 2 C s
3049
Vector 4 Occ=2.000000D+00 E=-8.213404D-01 Symmetry=a1
3050
MO Center= 2.7D-17, 2.1D-17, -6.0D-01, r^2= 1.4D+00
3051
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3052
----- ------------ --------------- ----- ------------ ---------------
3053
21 -0.311579 2 C s 17 -0.305114 2 C s
3054
6 0.303536 1 O s 2 0.190759 1 O s
3055
20 0.168015 2 C pz 16 0.158042 2 C s
3057
Vector 5 Occ=2.000000D+00 E=-5.362371D-01 Symmetry=e
3058
MO Center= 6.9D-02, -1.7D-01, -4.5D-01, r^2= 1.5D+00
3059
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3060
----- ------------ --------------- ----- ------------ ---------------
3061
19 0.383542 2 C py 4 0.244604 1 O py
3062
35 -0.228480 5 H s 36 -0.216749 5 H s
3063
23 0.187668 2 C py 8 0.165853 1 O py
3065
Vector 6 Occ=2.000000D+00 E=-5.362371D-01 Symmetry=e
3066
MO Center= -6.9D-02, 1.7D-01, -4.5D-01, r^2= 1.5D+00
3067
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3068
----- ------------ --------------- ----- ------------ ---------------
3069
18 0.383542 2 C px 3 0.244604 1 O px
3070
33 -0.204371 4 H s 34 -0.193877 4 H s
3071
31 0.191369 3 H s 22 0.187668 2 C px
3072
32 0.181543 3 H s 7 0.165853 1 O px
3074
Vector 7 Occ=2.000000D+00 E=-4.739344D-01 Symmetry=a1
3075
MO Center= 3.0D-18, 1.0D-17, 5.0D-01, r^2= 1.2D+00
3076
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3077
----- ------------ --------------- ----- ------------ ---------------
3078
5 0.469740 1 O pz 20 -0.361368 2 C pz
3079
6 0.349485 1 O s 9 0.341119 1 O pz
3081
Vector 8 Occ=2.000000D+00 E=-3.049328D-01 Symmetry=e
3082
MO Center= -5.3D-02, 8.4D-02, 3.7D-01, r^2= 1.5D+00
3083
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3084
----- ------------ --------------- ----- ------------ ---------------
3085
3 0.539972 1 O px 7 0.504136 1 O px
3086
34 0.275377 4 H s 32 -0.231068 3 H s
3087
33 0.164016 4 H s 18 -0.150692 2 C px
3089
Vector 9 Occ=2.000000D+00 E=-3.049328D-01 Symmetry=e
3090
MO Center= 5.3D-02, -8.4D-02, 3.7D-01, r^2= 1.5D+00
3091
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3092
----- ------------ --------------- ----- ------------ ---------------
3093
4 0.539972 1 O py 8 0.504136 1 O py
3094
36 0.292396 5 H s 32 -0.184570 3 H s
3095
35 0.174153 5 H s 19 -0.150692 2 C py
3097
Vector 10 Occ=0.000000D+00 E= 2.830279D-01 Symmetry=a1
3098
MO Center= 2.5D-16, 5.6D-16, -1.1D+00, r^2= 3.5D+00
3099
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3100
----- ------------ --------------- ----- ------------ ---------------
3101
21 2.430551 2 C s 32 -1.234511 3 H s
3102
34 -1.234511 4 H s 36 -1.234511 5 H s
3103
24 -0.847900 2 C pz 20 -0.177897 2 C pz
3105
Vector 11 Occ=0.000000D+00 E= 3.697502D-01 Symmetry=e
3106
MO Center= -2.7D-01, 3.7D-01, -9.5D-01, r^2= 3.0D+00
3107
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3108
----- ------------ --------------- ----- ------------ ---------------
3109
34 1.748318 4 H s 22 1.471542 2 C px
3110
32 -1.411276 3 H s 18 0.377737 2 C px
3111
7 -0.340345 1 O px 36 -0.337042 5 H s
3113
Vector 12 Occ=0.000000D+00 E= 3.697502D-01 Symmetry=e
3114
MO Center= 2.7D-01, -3.7D-01, -9.5D-01, r^2= 3.0D+00
3115
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3116
----- ------------ --------------- ----- ------------ ---------------
3117
36 1.824193 5 H s 23 1.471542 2 C py
3118
32 -1.203984 3 H s 34 -0.620209 4 H s
3119
19 0.377737 2 C py 8 -0.340345 1 O py
3121
Vector 13 Occ=0.000000D+00 E= 4.223721D-01 Symmetry=a1
3122
MO Center= 1.4D-16, 1.0D-16, -5.9D-01, r^2= 2.6D+00
3123
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3124
----- ------------ --------------- ----- ------------ ---------------
3125
6 1.843973 1 O s 24 -1.778238 2 C pz
3126
21 -1.605793 2 C s 9 -0.991256 1 O pz
3129
Vector 14 Occ=0.000000D+00 E= 8.227409D-01 Symmetry=e
3130
MO Center= 1.3D-01, -1.5D-01, -5.1D-01, r^2= 2.1D+00
3131
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3132
----- ------------ --------------- ----- ------------ ---------------
3133
22 1.666762 2 C px 18 -0.742910 2 C px
3134
33 0.477917 4 H s 31 -0.365270 3 H s
3135
34 0.315029 4 H s 7 -0.268917 1 O px
3136
32 -0.240775 3 H s 3 -0.169603 1 O px
3138
Vector 15 Occ=0.000000D+00 E= 8.227409D-01 Symmetry=e
3139
MO Center= -1.3D-01, 1.5D-01, -5.1D-01, r^2= 2.1D+00
3140
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3141
----- ------------ --------------- ----- ------------ ---------------
3142
23 1.666762 2 C py 19 -0.742910 2 C py
3143
35 0.486815 5 H s 31 -0.340963 3 H s
3144
36 0.320893 5 H s 8 -0.268917 1 O py
3145
32 -0.224752 3 H s 4 -0.169603 1 O py
3147
Vector 16 Occ=0.000000D+00 E= 9.223101D-01 Symmetry=a1
3148
MO Center= -1.1D-17, -8.2D-18, -7.0D-02, r^2= 1.3D+00
3149
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3150
----- ------------ --------------- ----- ------------ ---------------
3151
20 1.010515 2 C pz 24 -0.967548 2 C pz
3152
6 0.530069 1 O s 17 0.500393 2 C s
3153
5 0.316181 1 O pz 2 -0.247756 1 O s
3154
9 0.241859 1 O pz 21 -0.183238 2 C s
3156
Vector 17 Occ=0.000000D+00 E= 1.144727D+00 Symmetry=a1
3157
MO Center= 1.8D-16, 2.0D-16, 6.1D-01, r^2= 2.4D+00
3158
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3159
----- ------------ --------------- ----- ------------ ---------------
3160
6 1.664199 1 O s 21 1.374810 2 C s
3161
2 -0.913416 1 O s 24 -0.631324 2 C pz
3162
9 0.535446 1 O pz 5 -0.505826 1 O pz
3163
17 -0.455357 2 C s 15 -0.411095 1 O dzz
3164
31 -0.328292 3 H s 33 -0.328292 4 H s
3166
Vector 18 Occ=0.000000D+00 E= 1.152741D+00 Symmetry=e
3167
MO Center= -2.4D-01, 2.2D-01, -8.2D-01, r^2= 1.8D+00
3168
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3169
----- ------------ --------------- ----- ------------ ---------------
3170
34 1.454746 4 H s 22 1.207133 2 C px
3171
32 -1.038732 3 H s 18 -0.856544 2 C px
3172
33 -0.771340 4 H s 31 0.550760 3 H s
3173
36 -0.416014 5 H s 27 -0.252199 2 C dxz
3174
35 0.220580 5 H s 12 0.189107 1 O dxz
3176
Vector 19 Occ=0.000000D+00 E= 1.152741D+00 Symmetry=e
3177
MO Center= 2.4D-01, -2.2D-01, -8.2D-01, r^2= 1.8D+00
3178
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
3179
----- ------------ --------------- ----- ------------ ---------------
3180
36 1.439610 5 H s 23 1.207133 2 C py
3181
32 -1.080084 3 H s 19 -0.856544 2 C py
3182
35 -0.763315 5 H s 31 0.572686 3 H s
3183
34 -0.359527 4 H s 29 -0.252199 2 C dyz
3184
33 0.190629 4 H s 14 0.189107 1 O dyz
3189
x = 0.00000000 y = 0.00000000 z = 0.20827569
3191
moments of inertia (a.u.)
3193
64.525410178177 0.000000000000 0.000000000000
3194
0.000000000000 64.525410178177 0.000000000000
3195
0.000000000000 0.000000000000 10.986553730456
3197
Mulliken analysis of the total density
3198
--------------------------------------
3200
Atom Charge Shell Charges
3201
----------- ------ -------------------------------------------------------
3202
1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01
3203
2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12
3204
3 H 1 0.98 0.54 0.43
3205
4 H 1 0.98 0.54 0.43
3206
5 H 1 0.98 0.54 0.43
3208
Multipole analysis of the density wrt the origin
3209
------------------------------------------------
3211
L x y z total open nuclear
3212
- - - - ----- ---- -------
3213
0 0 0 0 -1.000000 0.000000 17.000000
3215
1 1 0 0 0.000000 0.000000 0.000000
3216
1 0 1 0 0.000000 0.000000 0.000000
3217
1 0 0 1 -1.396733 0.000000 0.398684
3219
2 2 0 0 -11.486482 0.000000 5.450626
3220
2 1 1 0 0.000000 0.000000 0.000000
3221
2 1 0 1 0.000000 0.000000 0.000000
3222
2 0 2 0 -11.486482 0.000000 5.450626
3223
2 0 1 1 0.000000 0.000000 0.000000
3224
2 0 0 2 -14.334078 0.000000 35.596601
3227
Parallel integral file used 4 records with 0 large values
3229
NWChem Gradients Module
3230
-----------------------
3239
RHF ENERGY GRADIENTS
3241
atom coordinates gradient
3243
1 o 0.000000 0.000000 1.523270 0.000000 0.000000 0.000041
3244
2 c 0.000000 0.000000 -1.011999 0.000000 0.000000 0.000007
3245
3 h 1.347915 1.347915 -1.905162 0.000160 0.000160 -0.000016
3246
4 h -1.841286 0.493371 -1.905162 -0.000219 0.000059 -0.000016
3247
5 h 0.493371 -1.841286 -1.905162 0.000059 -0.000219 -0.000016
3249
----------------------------------------
3250
| Time | 1-e(secs) | 2-e(secs) |
3251
----------------------------------------
3252
| CPU | 0.02 | 0.19 |
3253
----------------------------------------
3254
| WALL | 0.03 | 0.19 |
3255
----------------------------------------
3257
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
3258
---- ---------------- -------- -------- -------- -------- -------- --------
3259
@ 3 -114.51194298 3.5D-08 0.00021 0.00012 0.00065 0.00134 8.3
3267
Units are Angstrom for bonds and degrees for angles
3269
Type Name I J K L M Value Gradient
3270
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
3271
1 Stretch 1 2 1.34161 0.00004
3272
2 Stretch 2 3 1.11398 0.00021
3273
3 Stretch 2 4 1.11398 0.00021
3274
4 Stretch 2 5 1.11398 0.00021
3275
5 Bend 1 2 3 115.10529 -0.00004
3276
6 Bend 1 2 4 115.10529 -0.00004
3277
7 Bend 1 2 5 115.10529 -0.00004
3278
8 Bend 3 2 4 103.29565 0.00004
3279
9 Bend 3 2 5 103.29565 0.00004
3280
10 Bend 4 2 5 103.29565 0.00004
3283
----------------------
3284
Optimization converged
3285
----------------------
3288
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
3289
---- ---------------- -------- -------- -------- -------- -------- --------
3290
@ 3 -114.51194298 3.5D-08 0.00021 0.00012 0.00065 0.00134 8.3
3298
Units are Angstrom for bonds and degrees for angles
3300
Type Name I J K L M Value Gradient
3301
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
3302
1 Stretch 1 2 1.34161 0.00004
3303
2 Stretch 2 3 1.11398 0.00021
3304
3 Stretch 2 4 1.11398 0.00021
3305
4 Stretch 2 5 1.11398 0.00021
3306
5 Bend 1 2 3 115.10529 -0.00004
3307
6 Bend 1 2 4 115.10529 -0.00004
3308
7 Bend 1 2 5 115.10529 -0.00004
3309
8 Bend 3 2 4 103.29565 0.00004
3310
9 Bend 3 2 5 103.29565 0.00004
3311
10 Bend 4 2 5 103.29565 0.00004
3315
Geometry "geometry" -> "geometry"
3316
---------------------------------
3318
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
3320
No. Tag Charge X Y Z
3321
---- ---------------- ---------- -------------- -------------- --------------
3322
1 o 8.0000 0.00000000 0.00000000 0.80608007
3323
2 c 6.0000 0.00000000 0.00000000 -0.53552691
3324
3 h 1.0000 0.71328603 0.71328603 -1.00816827
3325
4 h 1.0000 -0.97436684 0.26108081 -1.00816827
3326
5 h 1.0000 0.26108081 -0.97436684 -1.00816827
3336
Effective nuclear repulsion energy (a.u.) 34.5103104188
3338
Nuclear Dipole moment (a.u.)
3339
----------------------------
3341
---------------- ---------------- ----------------
3342
0.0000000000 0.0000000000 0.3986836154
3344
Symmetry information
3345
--------------------
3350
No. of unique centers 3
3352
Symmetry unique atoms
3357
Final and change from initial internal coordinates
3358
--------------------------------------------------
3365
Units are Angstrom for bonds and degrees for angles
3367
Type Name I J K L M Value Change
3368
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
3369
1 Stretch 1 2 1.34161 -0.01180
3370
2 Stretch 2 3 1.11398 0.01302
3371
3 Stretch 2 4 1.11398 0.01302
3372
4 Stretch 2 5 1.11398 0.01302
3373
5 Bend 1 2 3 115.10529 1.78731
3374
6 Bend 1 2 4 115.10529 1.78731
3375
7 Bend 1 2 5 115.10529 1.78731
3376
8 Bend 3 2 4 103.29565 -2.06973
3377
9 Bend 3 2 5 103.29565 -2.06973
3378
10 Bend 4 2 5 103.29565 -2.06973
3380
==============================================================================
3381
internuclear distances
3382
------------------------------------------------------------------------------
3383
center one | center two | atomic units | angstroms
3384
------------------------------------------------------------------------------
3385
2 c | 1 o | 2.53527 | 1.34161
3386
3 h | 2 c | 2.10511 | 1.11398
3387
4 h | 2 c | 2.10511 | 1.11398
3388
5 h | 2 c | 2.10511 | 1.11398
3389
------------------------------------------------------------------------------
3390
number of included internuclear distances: 4
3391
==============================================================================
3395
==============================================================================
3397
------------------------------------------------------------------------------
3398
center 1 | center 2 | center 3 | degrees
3399
------------------------------------------------------------------------------
3400
1 o | 2 c | 3 h | 115.11
3401
1 o | 2 c | 4 h | 115.11
3402
1 o | 2 c | 5 h | 115.11
3403
3 h | 2 c | 4 h | 103.30
3404
3 h | 2 c | 5 h | 103.30
3405
4 h | 2 c | 5 h | 103.30
3406
------------------------------------------------------------------------------
3407
number of included internuclear angles: 6
3408
==============================================================================
3413
Task times cpu: 3.6s wall: 7.2s
3414
Summary of allocated global arrays
3415
-----------------------------------
3416
No active global arrays
3420
GA Statistics for process 0
3421
------------------------------
3423
create destroy get put acc scatter gather read&inc
3424
calls: 4052 4052 4.29e+04 8911 2.43e+04 0 0 0
3425
number of processes/call 1.33e+00 1.44e+00 1.13e+00 0.00e+00 0.00e+00
3426
bytes total: 3.38e+07 1.80e+07 1.29e+07 0.00e+00 0.00e+00 0.00e+00
3427
bytes remote: 7.65e+06 1.66e+06 3.68e+06 0.00e+00 0.00e+00 0.00e+00
3428
Max memory consumed for GA by this process: 87136 bytes
3429
MA_summarize_allocated_blocks: starting scan ...
3430
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
3431
MA usage statistics:
3433
allocation statistics:
3436
current number of blocks 0 0
3437
maximum number of blocks 23 32
3438
current total bytes 0 0
3439
maximum total bytes 1069912 32696368
3440
maximum total K-bytes 1070 32697
3441
maximum total M-bytes 2 33
3453
Please cite the following reference when publishing
3454
results obtained with NWChem:
3456
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
3457
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
3458
E. Apra, T.L. Windus, W.A. de Jong
3459
"NWChem: a comprehensive and scalable open-source
3460
solution for large scale molecular simulations"
3461
Comput. Phys. Commun. 181, 1477 (2010)
3462
doi:10.1016/j.cpc.2010.04.018
3464
AUTHORS & CONTRIBUTORS
3465
----------------------
3466
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
3467
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
3468
J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino,
3469
S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
3470
J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
3471
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia
3472
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
3473
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
3474
K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
3475
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
3476
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
3477
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
3478
X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
3479
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
3481
Total times cpu: 3.6s wall: 8.3s