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******************************************************************************
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tstart called on aurelius.chemistry.gatech.edu
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Parsed basis sets from /cds/psi3-bin/share/pbasis.dat
17
-Geometry before Center-of-Mass shift (a.u.):
19
------------ ----------------- ----------------- -----------------
20
CARBON 0.000000000000 0.000000000000 0.000000000000
21
CARBON 0.000000000000 0.000000000000 2.267671186295
24
-Rotational constants (cm-1) :
25
A = ********** B = 1.95111 C = 1.95111
26
It is a linear molecule.
28
-Geometry after Center-of-Mass shift and reorientation (a.u.):
30
------------ ----------------- ----------------- -----------------
31
CARBON 0.000000000000 0.000000000000 -1.133835593147
32
CARBON 0.000000000000 0.000000000000 1.133835593147
35
-SYMMETRY INFORMATION:
36
Computational point group is D2h
37
Number of irr. rep. = 8
39
Number of unique atoms = 1
44
-Basis set on unique center 1:
45
( (S ( 3047.52488000 0.00183474)
46
( 457.36951800 0.01403732)
47
( 103.94868500 0.06884262)
48
( 29.21015530 0.23218444)
49
( 9.28666296 0.46794135)
50
( 3.16392696 0.36231199) )
51
(S ( 7.86827235 -0.11933242)
52
( 1.88128854 -0.16085415)
53
( 0.54424926 1.14345644) )
54
(S ( 0.16871448 1.00000000) )
55
(P ( 7.86827235 0.06899907)
56
( 1.88128854 0.31642396)
57
( 0.54424926 0.74430829) )
58
(P ( 0.16871448 1.00000000) )
59
(D ( 0.80000000 1.00000000) )
63
-BASIS SET INFORMATION:
64
Total number of shells = 12
65
Number of primitives = 15
81
-Unique atoms in the canonical coordinate system (a.u.):
83
------------ ----------------- ----------------- -----------------
84
CARBON 0.000000000000 0.000000000000 1.133835593147
87
-Geometry in the canonical coordinate system (a.u.):
89
------------ ----------------- ----------------- -----------------
90
CARBON 0.000000000000 0.000000000000 -1.133835593147
91
CARBON 0.000000000000 0.000000000000 1.133835593147
94
-Geometry in the canonical coordinate system (Angstrom):
96
------------ ----------------- ----------------- -----------------
97
CARBON 0.000000000000 0.000000000000 -0.600000000000
98
CARBON 0.000000000000 0.000000000000 0.600000000000
101
-Geometry in the reference coordinate system (a.u.):
103
------------ ----------------- ----------------- -----------------
104
CARBON 0.000000000000 0.000000000000 -1.133835593147
105
CARBON 0.000000000000 0.000000000000 1.133835593147
108
--------------------------------------------------------------------------
110
Nuclear Repulsion Energy (a.u.) = 15.875317470000
112
-The Interatomic Distances in angstroms:
117
2 1.2000000 0.0000000
119
Note: To print *all* bond angles, out-of-plane
120
angles, and torsion angles set print = 3
123
******************************************************************************
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tstop called on aurelius.chemistry.gatech.edu
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Wed May 25 14:30:10 2005
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on aurelius.chemistry.gatech.edu
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Wed May 25 14:30:10 2005
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--------------------------------------------
135
CINTS: An integrals program written in C
136
Justin T. Fermann and Edward F. Valeev
137
--------------------------------------------
142
Integral tolerance = 1e-15
143
Max. memory to use = 3750000 double words
144
Number of threads = 1
145
LIBINT's real type length = 64 bit
147
-CALCULATION CONSTANTS:
150
Number of atomic orbitals = 30
151
Number of symmetry orbitals = 30
152
Maximum AM in the basis = 2
154
-SYMMETRY INFORMATION;
155
Computational point group = D2h
158
Wrote 15467 two-electron integrals to IWL file 33
160
******************************************************************************
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tstop called on aurelius.chemistry.gatech.edu
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on aurelius.chemistry.gatech.edu
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Wed May 25 14:30:10 2005
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------------------------------------------
174
CSCF3.0: An SCF program written in C
176
Written by too many people to mention here
178
------------------------------------------
190
nuclear repulsion energy 15.8753174700000
191
first run, so defaulting to core-hamiltonian guess
193
level shift = 0.100000
194
diis scale factor = 1.000000
195
iterations before extrapolation = 0
196
6 error matrices will be kept
198
keeping integrals in 77696 bytes of core
200
The lowest eigenvalue of the overlap matrix was 9.899105e-03
203
Using DOCC and SOCC to
204
determine occupations
207
Symmetry block: Ag B1g B2g B3g Au B1u B2u B3u
208
DOCC: 2 0 0 0 0 2 1 1
209
SOCC: 0 0 0 0 0 0 0 0
211
reading integrals in the IWL format from files 33,35,36,37
212
wrote 4851 integrals to file92
214
iter total energy delta E delta P diiser
215
1 -69.0825111829 8.495783e+01 0.000000e+00 0.000000e+00
216
2 -73.9694659086 4.886955e+00 9.051636e-02 1.083746e+00
217
3 -75.3644497006 1.394984e+00 3.827732e-02 4.738031e-01
218
4 -75.3750721328 1.062243e-02 3.106667e-03 4.241387e-02
219
5 -75.3756499581 5.778253e-04 1.071043e-03 8.486473e-03
220
6 -75.3756624138 1.245561e-05 1.241429e-04 1.401157e-03
221
7 -75.3756624786 6.481265e-08 7.657647e-06 9.908157e-05
222
8 -75.3756624828 4.250310e-09 1.221420e-06 2.262254e-05
223
9 -75.3756624830 1.808900e-10 1.320182e-07 6.307521e-06
224
10 -75.3756624830 3.026912e-12 3.900364e-08 6.058718e-07
225
11 -75.3756624830 8.526513e-14 4.655619e-09 9.374773e-08
226
12 -75.3756624830 2.842171e-14 1.010196e-09 2.123395e-08
227
13 -75.3756624830 -4.263256e-14 2.008084e-11 7.001126e-10
229
Orbital energies (a.u.):
231
Doubly occupied orbitals
232
1Ag -11.345479 1B1u -11.342482 2Ag -1.069182
233
2B1u -0.499387 1B3u -0.459767 1B2u -0.459767
236
3Ag -0.096227 1B3g 0.192836 1B2g 0.192836
237
3B1u 0.482453 4Ag 0.651518 2B2u 0.703331
238
2B3u 0.703331 5Ag 0.761933 2B2g 0.863149
239
2B3g 0.863149 4B1u 0.976739 5B1u 1.391894
240
1B1g 1.764970 6Ag 1.764970 3B2u 1.777341
241
3B3u 1.777341 6B1u 2.207447 1Au 2.207447
242
7Ag 2.476083 3B2g 2.815874 3B3g 2.815874
243
7B1u 3.241596 8Ag 4.308506 8B1u 4.452386
246
SCF total energy = -75.375662482998
247
kinetic energy = 75.523652881174
248
nuc. attr. energy = -207.673483057920
249
elec. rep. energy = 56.774167693749
250
potential energy = -150.899315364172
251
virial theorem = 2.001963371111
252
wavefunction norm = 1.000000000000
253
******************************************************************************
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tstop called on aurelius.chemistry.gatech.edu
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on aurelius.chemistry.gatech.edu
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*******************************************************
270
*******************************************************
274
******************************************************************************
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tstart called on aurelius.chemistry.gatech.edu
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Wed May 25 14:30:11 2005
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*******************************************************
285
*******************************************************
291
EX LVL = 2 H0 BLOCKSIZE = 400
292
VAL EX LVL = 0 H0 GUESS SIZE= 400
293
H0COUPLINGSIZE= 0 H0 COUPLING = no
294
NPRINT = 20 MAX DET = 10000
295
MAXITER = 12 FREEZE CORE = yes
296
NUM ROOTS = 2 ICORE = 1
298
CONV = 0.001 MIXED = yes
299
E CONV = 8 MIXED4 = yes
300
OEI FILE = 35 R4S = no
301
OEI ERASE = no REPL OTF = no
302
TEI FILE = 72 DIAG METHOD = SEM
303
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
305
TEI ERASE = no MAXNVECT = 26
306
RESTART = no RESTART VECS = 0
307
GUESS VECTOR = D FILE OPENTYPE = NONE
308
GENCI ALG = no REF SYM = auto
309
COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
310
LSE = no LSE ITER = 0
311
HD OTF = yes NO DFILE = no
312
MPN = no MPN SCHMIDT = no
313
WIGNER = no ZERO BLOCKS = no
314
PERT Z = 1.0000 ROOT = 0
315
PTHREADS = no NTHREADS = 1
316
EXPORT VECTOR = no NUM EXPORT = 0
317
FILTER_GUESS = yes SF_RESTRICT = no
322
STATE AVERAGE = 1(0.50) 2(0.50)
324
Note: Calculation requested is a full CI.
325
Resetting EX_LVL to 8 and turning on all excitations
329
ORBS IN CI = 8 NUM ALP EXPL = 4
330
FROZEN CORE = 2 NUM BET = 6
331
RESTR CORE = 0 NUM BET EXPL = 4
333
RAS1 LVL = -1 A RAS3 MAX = 0
334
RAS1 MIN = 4 B RAS3 MAX = 0
335
A RAS1 LVL = -1 RAS4 LVL = 8
336
A RAS1 MIN = 2 A RAS4 MAX = 0
337
A RAS1 MAX = 2 B RAS4 MAX = 0
338
B RAS1 LVL = -1 RAS4 MAX = 0
339
B RAS1 MIN = 2 A RAS34 MAX = 0
340
B RAS1 MAX = 2 B RAS34 MAX = 0
341
RAS3 LVL = 8 RAS34 MAX = 0
344
DOCC = 2 0 0 0 0 2 1 1
345
SOCC = 0 0 0 0 0 0 0 0
346
FROZEN DOCC = 1 0 0 0 0 1 0 0
347
FROZEN UOCC = 5 1 2 2 1 5 2 2
348
RAS 1 = 0 0 0 0 0 0 0 0
349
RAS 2 = 2 0 1 1 0 2 1 1
350
RAS 3 = 0 0 0 0 0 0 0 0
351
RAS 4 = 0 0 0 0 0 0 0 0
352
*******************************************************
355
There are 70 alpha strings
356
There are 70 beta strings
357
CI space contains 8 blocks
359
CI space requires 660 determinants
361
Check SCF Energy from 1- and 2-electron integrals
363
SCF Energy (ref): -75.3756624830
364
Nuclear repulsion energy: 15.8753174700
365
One-electron energy: -30.4593463947
366
Two-electron energy: 12.7415698486
367
Frozen core energy: -73.5332034069
368
Total electronic energy: -91.2509799530
369
Total SCF energy: -75.3756624830
371
CI vector/subblock length = 660
373
*** H0 Block Eigenvalue = -75.54698239
375
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
376
Energy convergence = 0.00316228
377
RMS CI vector convergence = 0.001
379
D file contains 0 not 2 vectors. Attempting H0block guess.
380
Using 2 initial trial vectors
381
Computed <S^2> vector 0 = -0.000000000000003
383
(sem_iter): Guess vector failed user-specified criterion.
384
(sem_iter): H0block.H0b_diag[1][1] - H0block.H0b_diag[2][1] = -0.688485 - 0.688485 = -1.376969 > 1.0E-8
385
Computed <S^2> vector 1 = 0.000000000000000
387
Iter 0 Root 1 = -75.546982386 Delta_E -1.789E+01 Delta_C 5.710E-02
388
Iter 0 Root 2 = -75.420660882 Delta_E -1.776E+01 Delta_C 4.633E-02
390
Iter 1 Root 1 = -75.548343993 Delta_E -1.362E-03 Delta_C 1.616E-02
391
Iter 1 Root 2 = -75.421599485 Delta_E -9.386E-04 Delta_C 1.128E-02
393
Iter 2 Root 1 = -75.548461561 Delta_E -1.176E-04 Delta_C 5.285E-03
394
Iter 2 Root 2 = -75.421652909 Delta_E -5.342E-05 Delta_C 4.287E-03
396
Iter 3 Root 1 = -75.548475737 Delta_E -1.418E-05 Delta_C 1.749E-03
397
Iter 3 Root 2 = -75.421658067 Delta_E -5.158E-06 Delta_C 2.701E-03
399
Iter 4 Root 1 = -75.548477366 Delta_E -1.629E-06 Delta_C 6.490E-04 c
400
Iter 4 Root 2 = -75.421662309 Delta_E -4.242E-06 Delta_C 1.283E-03
402
Iter 5 Root 1 = -75.548477419 Delta_E -5.300E-08 Delta_C 6.193E-04 c
403
Iter 5 Root 2 = -75.421663161 Delta_E -8.517E-07 Delta_C 4.752E-04 c
406
ROOT 1 ECI = -75.5484774189933 (0.000 eV)
409
The 20 most important determinants
411
1 -0.857197 ( 12, 12) 2Ag X 2B1uX 1B2uX 1B3uX
412
2 0.366133 ( 42, 42) 2Ag X 3Ag X 1B2uX 1B3uX
413
3 0.097623 ( 38, 38) 2Ag X 1B3gX 2B1uX 1B3uX
414
4 0.097623 ( 34, 34) 2Ag X 1B2gX 2B1uX 1B2uX
415
5 -0.089324 ( 42, 34) 2Ag X 3Ag A 1B2gB 2B1uB 1B2uX 1B3uA
416
6 -0.089324 ( 34, 42) 2Ag X 3Ag B 1B2gA 2B1uA 1B2uX 1B3uB
417
7 0.089324 ( 38, 42) 2Ag X 3Ag B 1B3gA 2B1uA 1B2uB 1B3uX
418
8 0.089324 ( 42, 38) 2Ag X 3Ag A 1B3gB 2B1uB 1B2uA 1B3uX
419
9 0.087335 ( 66, 68) 2Ag X 3Ag A 1B3gB 2B1uA 1B2uB 1B3uX
420
10 0.087335 ( 68, 66) 2Ag X 3Ag B 1B3gA 2B1uB 1B2uA 1B3uX
421
11 -0.087335 ( 60, 56) 2Ag X 3Ag B 1B2gA 2B1uB 1B2uX 1B3uA
422
12 -0.087335 ( 56, 60) 2Ag X 3Ag A 1B2gB 2B1uA 1B2uX 1B3uB
423
13 -0.067857 ( 12, 13) 2Ag A 3Ag B 2B1uX 1B2uX 1B3uX
424
14 -0.067857 ( 13, 12) 2Ag B 3Ag A 2B1uX 1B2uX 1B3uX
425
15 -0.064521 ( 8, 8) 2Ag X 3Ag X 1B2gX 1B2uX
426
16 -0.064521 ( 10, 10) 2Ag X 3Ag X 1B3gX 1B3uX
427
17 -0.058685 ( 34, 38) 2Ag X 1B2gA 1B3gB 2B1uX 1B2uA 1B3uB
428
18 -0.058685 ( 38, 34) 2Ag X 1B2gB 1B3gA 2B1uX 1B2uB 1B3uA
429
19 0.049217 ( 60, 60) 2Ag X 1B2gX 1B2uX 1B3uX
430
20 0.049217 ( 68, 68) 2Ag X 1B3gX 1B2uX 1B3uX
435
ROOT 2 ECI = -75.4216631610617 (3.451 eV)
438
The 20 most important determinants
440
1 -0.626186 ( 66, 66) 2Ag X 3Ag X 2B1uX 1B3uX
441
2 -0.626186 ( 56, 56) 2Ag X 3Ag X 2B1uX 1B2uX
442
3 0.340309 ( 42, 42) 2Ag X 3Ag X 1B2uX 1B3uX
443
4 0.109805 ( 12, 12) 2Ag X 2B1uX 1B2uX 1B3uX
444
5 0.083144 ( 16, 16) 2Ag X 3Ag X 1B2gX 2B1uX
445
6 0.083144 ( 24, 24) 2Ag X 3Ag X 1B3gX 2B1uX
446
7 0.078388 ( 12, 10) 2Ag X 3Ag B 1B3gB 2B1uA 1B2uA 1B3uX
447
8 0.078388 ( 10, 12) 2Ag X 3Ag A 1B3gA 2B1uB 1B2uB 1B3uX
448
9 -0.078388 ( 8, 12) 2Ag X 3Ag A 1B2gA 2B1uB 1B2uX 1B3uB
449
10 -0.078388 ( 12, 8) 2Ag X 3Ag B 1B2gB 2B1uA 1B2uX 1B3uA
450
11 0.068549 ( 13, 13) 3Ag X 2B1uX 1B2uX 1B3uX
451
12 -0.057856 ( 42, 38) 2Ag X 3Ag A 1B3gB 2B1uB 1B2uA 1B3uX
452
13 -0.057856 ( 38, 42) 2Ag X 3Ag B 1B3gA 2B1uA 1B2uB 1B3uX
453
14 0.057856 ( 34, 42) 2Ag X 3Ag B 1B2gA 2B1uA 1B2uX 1B3uB
454
15 0.057856 ( 42, 34) 2Ag X 3Ag A 1B2gB 2B1uB 1B2uX 1B3uA
455
16 0.046620 ( 10, 13) 2Ag A 3Ag X 1B3gA 2B1uB 1B2uB 1B3uX
456
17 0.046620 ( 13, 10) 2Ag B 3Ag X 1B3gB 2B1uA 1B2uA 1B3uX
457
18 -0.046620 ( 8, 13) 2Ag A 3Ag X 1B2gA 2B1uB 1B2uX 1B3uB
458
19 -0.046620 ( 13, 8) 2Ag B 3Ag X 1B2gB 2B1uA 1B2uX 1B3uA
459
20 0.033727 ( 38, 38) 2Ag X 1B3gX 2B1uX 1B3uX
463
Computed <S^2> vector 0 = -0.000000000000004
465
Computed <S^2> vector 1 = 0.000000000000000
468
Total Time (s) %Time %Relative
469
-----------------------------------------------------
480
Averaged OPDM's for 2 Roots written to opdm_file
483
"A good bug is a dead bug"
487
"I didn't write FORTRAN. That's the problem."
491
******************************************************************************
492
tstop called on aurelius.chemistry.gatech.edu
493
Wed May 25 14:30:13 2005
495
user time = 2.65 seconds = 0.04 minutes
496
system time = 0.03 seconds = 0.00 minutes
497
total time = 2 seconds = 0.03 minutes
498
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
499
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
501
Trace of one-pdm = 12.000000000000
502
Trace of two-pdm = 66.000000000000
503
Calculated CI Energy differs from the CI Energy in file 30
504
ECI Calc. = -75.485070
507
D E T C A S: C. David Sherrill, April 27 1998
508
Forming approximate diagonal orbital Hessian (CASSCF)
510
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
511
Attempting to use 2 previous converged vectors
512
Iter 0 Root 1 = -75.591191049 Delta_E -1.793E+01 Delta_C 1.160E-01
513
Iter 0 Root 2 = -75.463176676 Delta_E -1.781E+01 Delta_C 1.205E-01
515
Iter 1 Root 1 = -75.596936292 Delta_E -5.745E-03 Delta_C 4.679E-02
516
Iter 1 Root 2 = -75.469725711 Delta_E -6.549E-03 Delta_C 2.723E-02
518
Iter 2 Root 1 = -75.597760232 Delta_E -8.239E-04 Delta_C 1.859E-02
519
Iter 2 Root 2 = -75.470002460 Delta_E -2.767E-04 Delta_C 9.969E-03
521
Iter 3 Root 1 = -75.597917009 Delta_E -1.568E-04 Delta_C 8.588E-03
522
Iter 3 Root 2 = -75.470041175 Delta_E -3.871E-05 Delta_C 3.449E-03
524
Iter 4 Root 1 = -75.597962636 Delta_E -4.563E-05 Delta_C 4.588E-03
525
Iter 4 Root 2 = -75.470046780 Delta_E -5.605E-06 Delta_C 1.585E-03 c
527
Iter 5 Root 1 = -75.597972878 Delta_E -1.024E-05 Delta_C 1.692E-03 c
528
Iter 5 Root 2 = -75.470046888 Delta_E -1.079E-07 Delta_C 1.501E-03 c
531
ROOT 1 ECI = -75.5979728783662 (0.000 eV)
533
ROOT 2 ECI = -75.4700468882945 (3.481 eV)
534
Computed <S^2> vector 0 = -0.000000000000003
536
Computed <S^2> vector 1 = 0.000000000000002
539
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
540
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
542
Trace of one-pdm = 12.000000000000
543
Trace of two-pdm = 66.000000000000
544
Calculated CI Energy differs from the CI Energy in file 30
545
ECI Calc. = -75.534010
548
D E T C A S: C. David Sherrill, April 27 1998
550
... calculation continuing ...
551
Forming approximate diagonal orbital Hessian (CASSCF)
553
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
554
Attempting to use 2 previous converged vectors
555
Iter 0 Root 1 = -75.603515259 Delta_E -1.795E+01 Delta_C 2.740E-02
556
Iter 0 Root 2 = -75.473861562 Delta_E -1.782E+01 Delta_C 3.323E-02
558
Iter 1 Root 1 = -75.603870054 Delta_E -3.548E-04 Delta_C 7.666E-03
559
Iter 1 Root 2 = -75.474302886 Delta_E -4.413E-04 Delta_C 7.682E-03
561
Iter 2 Root 1 = -75.603895829 Delta_E -2.577E-05 Delta_C 3.086E-03
562
Iter 2 Root 2 = -75.474324734 Delta_E -2.185E-05 Delta_C 4.250E-03
564
Iter 3 Root 1 = -75.603900673 Delta_E -4.845E-06 Delta_C 1.970E-03
565
Iter 3 Root 2 = -75.474334225 Delta_E -9.491E-06 Delta_C 1.646E-03
567
Iter 4 Root 1 = -75.603902408 Delta_E -1.735E-06 Delta_C 9.179E-04 c
568
Iter 4 Root 2 = -75.474335751 Delta_E -1.526E-06 Delta_C 7.587E-04 c
571
ROOT 1 ECI = -75.6039024081414 (0.000 eV)
573
ROOT 2 ECI = -75.4743357507651 (3.526 eV)
574
Computed <S^2> vector 0 = 0.000000000000000
576
Computed <S^2> vector 1 = 0.000000000000003
579
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
580
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
582
Trace of one-pdm = 12.000000000000
583
Trace of two-pdm = 66.000000000000
584
Calculated CI Energy differs from the CI Energy in file 30
585
ECI Calc. = -75.539119
588
D E T C A S: C. David Sherrill, April 27 1998
590
... calculation continuing ...
591
Forming approximate diagonal orbital Hessian (CASSCF)
593
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
594
Attempting to use 2 previous converged vectors
595
Iter 0 Root 1 = -75.604519994 Delta_E -1.795E+01 Delta_C 1.098E-02
596
Iter 0 Root 2 = -75.475481814 Delta_E -1.782E+01 Delta_C 1.105E-02
598
Iter 1 Root 1 = -75.604588685 Delta_E -6.869E-05 Delta_C 3.246E-03
599
Iter 1 Root 2 = -75.475534013 Delta_E -5.220E-05 Delta_C 2.711E-03
601
Iter 2 Root 1 = -75.604593614 Delta_E -4.929E-06 Delta_C 1.218E-03
602
Iter 2 Root 2 = -75.475536889 Delta_E -2.876E-06 Delta_C 1.795E-03
604
Iter 3 Root 1 = -75.604594474 Delta_E -8.600E-07 Delta_C 7.355E-04
605
Iter 3 Root 2 = -75.475538834 Delta_E -1.945E-06 Delta_C 8.029E-04
607
Iter 4 Root 1 = -75.604594698 Delta_E -2.246E-07 Delta_C 3.723E-04
608
Iter 4 Root 2 = -75.475539281 Delta_E -4.464E-07 Delta_C 4.640E-04
610
Iter 5 Root 1 = -75.604594750 Delta_E -5.158E-08 Delta_C 1.083E-04 c
611
Iter 5 Root 2 = -75.475539442 Delta_E -1.617E-07 Delta_C 2.876E-04 c
614
ROOT 1 ECI = -75.6045947497170 (0.000 eV)
616
ROOT 2 ECI = -75.4755394422886 (3.512 eV)
617
Computed <S^2> vector 0 = 0.000000000000000
619
Computed <S^2> vector 1 = 0.000000000000007
622
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
623
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
625
Trace of one-pdm = 12.000000000000
626
Trace of two-pdm = 66.000000000000
627
Calculated CI Energy differs from the CI Energy in file 30
628
ECI Calc. = -75.540067
631
D E T C A S: C. David Sherrill, April 27 1998
633
... calculation continuing ...
634
Forming approximate diagonal orbital Hessian (CASSCF)
636
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
637
Attempting to use 2 previous converged vectors
638
Iter 0 Root 1 = -75.604589619 Delta_E -1.795E+01 Delta_C 6.272E-03
639
Iter 0 Root 2 = -75.476076358 Delta_E -1.782E+01 Delta_C 5.338E-03
641
Iter 1 Root 1 = -75.604614486 Delta_E -2.487E-05 Delta_C 2.059E-03
642
Iter 1 Root 2 = -75.476091966 Delta_E -1.561E-05 Delta_C 1.528E-03
644
Iter 2 Root 1 = -75.604616257 Delta_E -1.771E-06 Delta_C 7.001E-04
645
Iter 2 Root 2 = -75.476092858 Delta_E -8.921E-07 Delta_C 9.658E-04
647
Iter 3 Root 1 = -75.604616454 Delta_E -1.964E-07 Delta_C 3.457E-04
648
Iter 3 Root 2 = -75.476093305 Delta_E -4.472E-07 Delta_C 3.509E-04
650
Iter 4 Root 1 = -75.604616504 Delta_E -5.008E-08 Delta_C 1.810E-04 c
651
Iter 4 Root 2 = -75.476093393 Delta_E -8.832E-08 Delta_C 2.374E-04
653
Iter 5 Root 1 = -75.604616504 Delta_E -1.213E-10 Delta_C 1.804E-04 c
654
Iter 5 Root 2 = -75.476093438 Delta_E -4.492E-08 Delta_C 1.520E-04 c
657
ROOT 1 ECI = -75.6046165037283 (0.000 eV)
659
ROOT 2 ECI = -75.4760934380982 (3.497 eV)
660
Computed <S^2> vector 0 = 0.000000000000001
662
Computed <S^2> vector 1 = 0.000000000000006
665
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
666
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
668
Trace of one-pdm = 12.000000000000
669
Trace of two-pdm = 66.000000000000
670
Calculated CI Energy differs from the CI Energy in file 30
671
ECI Calc. = -75.540355
674
D E T C A S: C. David Sherrill, April 27 1998
676
... calculation continuing ...
677
Forming approximate diagonal orbital Hessian (CASSCF)
679
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
680
Attempting to use 2 previous converged vectors
681
Iter 0 Root 1 = -75.604265888 Delta_E -1.795E+01 Delta_C 1.129E-02
682
Iter 0 Root 2 = -75.476702909 Delta_E -1.782E+01 Delta_C 9.237E-03
684
Iter 1 Root 1 = -75.604349731 Delta_E -8.384E-05 Delta_C 3.953E-03
685
Iter 1 Root 2 = -75.476762270 Delta_E -5.936E-05 Delta_C 2.434E-03
687
Iter 2 Root 1 = -75.604355556 Delta_E -5.825E-06 Delta_C 1.550E-03
688
Iter 2 Root 2 = -75.476764442 Delta_E -2.172E-06 Delta_C 1.152E-03
690
Iter 3 Root 1 = -75.604356338 Delta_E -7.822E-07 Delta_C 6.041E-04
691
Iter 3 Root 2 = -75.476765018 Delta_E -5.764E-07 Delta_C 4.041E-04
693
Iter 4 Root 1 = -75.604356476 Delta_E -1.383E-07 Delta_C 2.441E-04
694
Iter 4 Root 2 = -75.476765122 Delta_E -1.037E-07 Delta_C 2.385E-04
696
Iter 5 Root 1 = -75.604356509 Delta_E -3.281E-08 Delta_C 1.175E-04 c
697
Iter 5 Root 2 = -75.476765164 Delta_E -4.217E-08 Delta_C 1.557E-04
699
Iter 6 Root 1 = -75.604356509 Delta_E -9.866E-11 Delta_C 1.157E-04 c
700
Iter 6 Root 2 = -75.476765176 Delta_E -1.193E-08 Delta_C 6.925E-05 c
703
ROOT 1 ECI = -75.6043565091933 (0.000 eV)
705
ROOT 2 ECI = -75.4767651759608 (3.472 eV)
706
Computed <S^2> vector 0 = 0.000000000000000
708
Computed <S^2> vector 1 = 0.000000000000008
711
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
712
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
714
Trace of one-pdm = 12.000000000000
715
Trace of two-pdm = 66.000000000000
716
Calculated CI Energy differs from the CI Energy in file 30
717
ECI Calc. = -75.540561
720
D E T C A S: C. David Sherrill, April 27 1998
722
... calculation continuing ...
723
Forming approximate diagonal orbital Hessian (CASSCF)
725
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
726
Attempting to use 2 previous converged vectors
727
Iter 0 Root 1 = -75.604296120 Delta_E -1.795E+01 Delta_C 4.257E-03
728
Iter 0 Root 2 = -75.476842062 Delta_E -1.782E+01 Delta_C 4.479E-03
730
Iter 1 Root 1 = -75.604308252 Delta_E -1.213E-05 Delta_C 1.750E-03
731
Iter 1 Root 2 = -75.476857516 Delta_E -1.545E-05 Delta_C 1.195E-03
733
Iter 2 Root 1 = -75.604309269 Delta_E -1.017E-06 Delta_C 7.309E-04
734
Iter 2 Root 2 = -75.476858025 Delta_E -5.099E-07 Delta_C 5.658E-04
736
Iter 3 Root 1 = -75.604309446 Delta_E -1.773E-07 Delta_C 2.334E-04
737
Iter 3 Root 2 = -75.476858177 Delta_E -1.519E-07 Delta_C 2.194E-04
739
Iter 4 Root 1 = -75.604309466 Delta_E -2.015E-08 Delta_C 7.699E-05
740
Iter 4 Root 2 = -75.476858203 Delta_E -2.545E-08 Delta_C 1.067E-04
742
Iter 5 Root 1 = -75.604309470 Delta_E -3.133E-09 Delta_C 3.962E-05 c
743
Iter 5 Root 2 = -75.476858211 Delta_E -8.206E-09 Delta_C 6.380E-05
745
Iter 6 Root 1 = -75.604309470 Delta_E -4.050E-13 Delta_C 3.969E-05 c
746
Iter 6 Root 2 = -75.476858213 Delta_E -2.285E-09 Delta_C 2.770E-05 c
749
ROOT 1 ECI = -75.6043094695560 (0.000 eV)
751
ROOT 2 ECI = -75.4768582133404 (3.468 eV)
752
Computed <S^2> vector 0 = -0.000000000000002
754
Computed <S^2> vector 1 = 0.000000000000007
757
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
758
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
760
Trace of one-pdm = 12.000000000000
761
Trace of two-pdm = 66.000000000000
762
Calculated CI Energy differs from the CI Energy in file 30
763
ECI Calc. = -75.540584
766
D E T C A S: C. David Sherrill, April 27 1998
768
... calculation continuing ...
769
Forming approximate diagonal orbital Hessian (CASSCF)
771
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
772
Attempting to use 2 previous converged vectors
773
Iter 0 Root 1 = -75.604301478 Delta_E -1.795E+01 Delta_C 1.781E-03
774
Iter 0 Root 2 = -75.476875410 Delta_E -1.782E+01 Delta_C 1.806E-03
776
Iter 1 Root 1 = -75.604303566 Delta_E -2.089E-06 Delta_C 6.974E-04
777
Iter 1 Root 2 = -75.476877823 Delta_E -2.413E-06 Delta_C 5.203E-04
779
Iter 2 Root 1 = -75.604303725 Delta_E -1.591E-07 Delta_C 2.906E-04
780
Iter 2 Root 2 = -75.476877920 Delta_E -9.722E-08 Delta_C 2.263E-04
782
Iter 3 Root 1 = -75.604303753 Delta_E -2.793E-08 Delta_C 8.750E-05
783
Iter 3 Root 2 = -75.476877943 Delta_E -2.265E-08 Delta_C 8.893E-05
785
Iter 4 Root 1 = -75.604303756 Delta_E -2.552E-09 Delta_C 2.255E-05
786
Iter 4 Root 2 = -75.476877946 Delta_E -3.860E-09 Delta_C 3.682E-05
788
Iter 5 Root 1 = -75.604303756 Delta_E -2.017E-10 Delta_C 9.102E-06 c
789
Iter 5 Root 2 = -75.476877948 Delta_E -1.068E-09 Delta_C 2.401E-05
791
Iter 6 Root 1 = -75.604303756 Delta_E -6.541E-12 Delta_C 8.526E-06 c
792
Iter 6 Root 2 = -75.476877948 Delta_E -3.381E-10 Delta_C 1.112E-05 c
795
ROOT 1 ECI = -75.6043037560698 (0.000 eV)
797
ROOT 2 ECI = -75.4768779479035 (3.467 eV)
798
Computed <S^2> vector 0 = -0.000000000000004
800
Computed <S^2> vector 1 = 0.000000000000007
803
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
804
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
806
Trace of one-pdm = 12.000000000000
807
Trace of two-pdm = 66.000000000000
808
Calculated CI Energy differs from the CI Energy in file 30
809
ECI Calc. = -75.540591
812
D E T C A S: C. David Sherrill, April 27 1998
814
... calculation continuing ...
815
Forming approximate diagonal orbital Hessian (CASSCF)
817
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
818
Attempting to use 2 previous converged vectors
819
Iter 0 Root 1 = -75.604238110 Delta_E -1.795E+01 Delta_C 7.101E-03
820
Iter 0 Root 2 = -75.476906280 Delta_E -1.782E+01 Delta_C 7.058E-03
822
Iter 1 Root 1 = -75.604271177 Delta_E -3.307E-05 Delta_C 2.764E-03
823
Iter 1 Root 2 = -75.476942674 Delta_E -3.639E-05 Delta_C 2.076E-03
825
Iter 2 Root 1 = -75.604273680 Delta_E -2.503E-06 Delta_C 1.160E-03
826
Iter 2 Root 2 = -75.476944233 Delta_E -1.559E-06 Delta_C 8.694E-04
828
Iter 3 Root 1 = -75.604274130 Delta_E -4.505E-07 Delta_C 3.486E-04
829
Iter 3 Root 2 = -75.476944561 Delta_E -3.283E-07 Delta_C 3.466E-04
831
Iter 4 Root 1 = -75.604274170 Delta_E -3.932E-08 Delta_C 8.705E-05
832
Iter 4 Root 2 = -75.476944615 Delta_E -5.426E-08 Delta_C 1.302E-04
834
Iter 5 Root 1 = -75.604274172 Delta_E -2.546E-09 Delta_C 3.034E-05
835
Iter 5 Root 2 = -75.476944627 Delta_E -1.176E-08 Delta_C 7.602E-05
837
Iter 6 Root 1 = -75.604274172 Delta_E -3.820E-10 Delta_C 1.169E-05
838
Iter 6 Root 2 = -75.476944631 Delta_E -3.530E-09 Delta_C 3.728E-05
840
Iter 7 Root 1 = -75.604274173 Delta_E -5.719E-11 Delta_C 4.094E-06 c
841
Iter 7 Root 2 = -75.476944631 Delta_E -7.279E-10 Delta_C 1.868E-05
843
Iter 8 Root 1 = -75.604274173 Delta_E -4.373E-12 Delta_C 3.149E-06 c
844
Iter 8 Root 2 = -75.476944631 Delta_E -1.868E-10 Delta_C 8.893E-06 c
847
ROOT 1 ECI = -75.6042741725184 (0.000 eV)
849
ROOT 2 ECI = -75.4769446314352 (3.465 eV)
850
Computed <S^2> vector 0 = -0.000000000000002
852
Computed <S^2> vector 1 = 0.000000000000005
855
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
856
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
858
Trace of one-pdm = 12.000000000000
859
Trace of two-pdm = 66.000000000000
860
Calculated CI Energy differs from the CI Energy in file 30
861
ECI Calc. = -75.540609
864
D E T C A S: C. David Sherrill, April 27 1998
866
... calculation continuing ...
867
Forming approximate diagonal orbital Hessian (CASSCF)
869
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
870
Attempting to use 2 previous converged vectors
871
Iter 0 Root 1 = -75.604244899 Delta_E -1.795E+01 Delta_C 3.084E-03
872
Iter 0 Root 2 = -75.476969030 Delta_E -1.782E+01 Delta_C 3.019E-03
874
Iter 1 Root 1 = -75.604251134 Delta_E -6.235E-06 Delta_C 1.207E-03
875
Iter 1 Root 2 = -75.476975653 Delta_E -6.623E-06 Delta_C 8.987E-04
877
Iter 2 Root 1 = -75.604251615 Delta_E -4.812E-07 Delta_C 5.081E-04
878
Iter 2 Root 2 = -75.476975945 Delta_E -2.915E-07 Delta_C 3.799E-04
880
Iter 3 Root 1 = -75.604251702 Delta_E -8.648E-08 Delta_C 1.532E-04
881
Iter 3 Root 2 = -75.476976007 Delta_E -6.252E-08 Delta_C 1.479E-04
883
Iter 4 Root 1 = -75.604251709 Delta_E -7.566E-09 Delta_C 3.901E-05
884
Iter 4 Root 2 = -75.476976017 Delta_E -9.680E-09 Delta_C 5.358E-05
886
Iter 5 Root 1 = -75.604251710 Delta_E -5.218E-10 Delta_C 1.427E-05
887
Iter 5 Root 2 = -75.476976019 Delta_E -1.933E-09 Delta_C 3.060E-05
889
Iter 6 Root 1 = -75.604251710 Delta_E -8.936E-11 Delta_C 6.058E-06 c
890
Iter 6 Root 2 = -75.476976019 Delta_E -5.783E-10 Delta_C 1.546E-05
892
Iter 7 Root 1 = -75.604251710 Delta_E -1.047E-11 Delta_C 4.511E-06 c
893
Iter 7 Root 2 = -75.476976019 Delta_E -1.259E-10 Delta_C 7.690E-06 c
896
ROOT 1 ECI = -75.6042517097965 (0.000 eV)
898
ROOT 2 ECI = -75.4769760193993 (3.463 eV)
899
Computed <S^2> vector 0 = 0.000000000000000
901
Computed <S^2> vector 1 = 0.000000000000006
904
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
905
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
907
Trace of one-pdm = 12.000000000000
908
Trace of two-pdm = 66.000000000000
909
Calculated CI Energy differs from the CI Energy in file 30
910
ECI Calc. = -75.540614
913
D E T C A S: C. David Sherrill, April 27 1998
915
... calculation continuing ...
916
Forming approximate diagonal orbital Hessian (CASSCF)
917
Warning: diis matrix near-singular
918
Determinant is -1.555E-19
920
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
921
Attempting to use 2 previous converged vectors
922
Iter 0 Root 1 = -75.604201797 Delta_E -1.795E+01 Delta_C 3.527E-03
923
Iter 0 Root 2 = -75.477014014 Delta_E -1.782E+01 Delta_C 3.305E-03
925
Iter 1 Root 1 = -75.604209983 Delta_E -8.186E-06 Delta_C 1.379E-03
926
Iter 1 Root 2 = -75.477021862 Delta_E -7.848E-06 Delta_C 1.001E-03
928
Iter 2 Root 1 = -75.604210612 Delta_E -6.295E-07 Delta_C 5.860E-04
929
Iter 2 Root 2 = -75.477022223 Delta_E -3.615E-07 Delta_C 4.157E-04
931
Iter 3 Root 1 = -75.604210728 Delta_E -1.158E-07 Delta_C 1.790E-04
932
Iter 3 Root 2 = -75.477022297 Delta_E -7.420E-08 Delta_C 1.617E-04
934
Iter 4 Root 1 = -75.604210738 Delta_E -1.038E-08 Delta_C 4.658E-05
935
Iter 4 Root 2 = -75.477022308 Delta_E -1.112E-08 Delta_C 5.542E-05
937
Iter 5 Root 1 = -75.604210739 Delta_E -7.476E-10 Delta_C 1.734E-05
938
Iter 5 Root 2 = -75.477022310 Delta_E -1.920E-09 Delta_C 2.956E-05
940
Iter 6 Root 1 = -75.604210739 Delta_E -1.376E-10 Delta_C 7.854E-06 c
941
Iter 6 Root 2 = -75.477022311 Delta_E -5.295E-10 Delta_C 1.478E-05
943
Iter 7 Root 1 = -75.604210739 Delta_E -1.457E-11 Delta_C 6.484E-06 c
944
Iter 7 Root 2 = -75.477022311 Delta_E -1.142E-10 Delta_C 7.253E-06 c
947
ROOT 1 ECI = -75.6042107392138 (0.000 eV)
949
ROOT 2 ECI = -75.4770223109865 (3.461 eV)
950
Computed <S^2> vector 0 = 0.000000000000005
952
Computed <S^2> vector 1 = 0.000000000000004
955
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
956
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
958
Trace of one-pdm = 12.000000000000
959
Trace of two-pdm = 66.000000000000
960
Calculated CI Energy differs from the CI Energy in file 30
961
ECI Calc. = -75.540617
964
D E T C A S: C. David Sherrill, April 27 1998
966
... calculation continuing ...
967
Forming approximate diagonal orbital Hessian (CASSCF)
968
Warning: diis matrix near-singular
969
Determinant is -5.996E-25
971
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
972
Attempting to use 2 previous converged vectors
973
Iter 0 Root 1 = -75.604186061 Delta_E -1.795E+01 Delta_C 1.783E-03
974
Iter 0 Root 2 = -75.477043220 Delta_E -1.782E+01 Delta_C 1.678E-03
976
Iter 1 Root 1 = -75.604188133 Delta_E -2.072E-06 Delta_C 6.994E-04
977
Iter 1 Root 2 = -75.477045211 Delta_E -1.992E-06 Delta_C 5.207E-04
979
Iter 2 Root 1 = -75.604188296 Delta_E -1.632E-07 Delta_C 2.953E-04
980
Iter 2 Root 2 = -75.477045309 Delta_E -9.825E-08 Delta_C 2.210E-04
982
Iter 3 Root 1 = -75.604188326 Delta_E -2.943E-08 Delta_C 9.015E-05
983
Iter 3 Root 2 = -75.477045330 Delta_E -2.094E-08 Delta_C 8.361E-05
985
Iter 4 Root 1 = -75.604188328 Delta_E -2.704E-09 Delta_C 2.482E-05
986
Iter 4 Root 2 = -75.477045333 Delta_E -3.008E-09 Delta_C 2.844E-05
988
Iter 5 Root 1 = -75.604188329 Delta_E -2.479E-10 Delta_C 1.071E-05
989
Iter 5 Root 2 = -75.477045334 Delta_E -5.178E-10 Delta_C 1.588E-05
991
Iter 6 Root 1 = -75.604188329 Delta_E -5.757E-11 Delta_C 5.161E-06
992
Iter 6 Root 2 = -75.477045334 Delta_E -1.572E-10 Delta_C 8.506E-06
994
Iter 7 Root 1 = -75.604188329 Delta_E -1.263E-11 Delta_C 2.079E-06 c
995
Iter 7 Root 2 = -75.477045334 Delta_E -3.635E-11 Delta_C 3.808E-06 c
998
ROOT 1 ECI = -75.6041883286932 (0.000 eV)
1000
ROOT 2 ECI = -75.4770453340579 (3.460 eV)
1001
Computed <S^2> vector 0 = 0.000000000000002
1003
Computed <S^2> vector 1 = 0.000000000000006
1006
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1007
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1009
Trace of one-pdm = 12.000000000000
1010
Trace of two-pdm = 66.000000000000
1011
Calculated CI Energy differs from the CI Energy in file 30
1012
ECI Calc. = -75.540617
1015
D E T C A S: C. David Sherrill, April 27 1998
1017
... calculation continuing ...
1018
Forming approximate diagonal orbital Hessian (CASSCF)
1019
Warning: diis matrix near-singular
1020
Determinant is -2.525E-24
1022
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1023
Attempting to use 2 previous converged vectors
1024
Iter 0 Root 1 = -75.604189709 Delta_E -1.795E+01 Delta_C 1.328E-04
1025
Iter 0 Root 2 = -75.477043933 Delta_E -1.782E+01 Delta_C 1.293E-04
1027
Iter 1 Root 1 = -75.604189720 Delta_E -1.141E-08 Delta_C 5.207E-05
1028
Iter 1 Root 2 = -75.477043945 Delta_E -1.178E-08 Delta_C 4.031E-05
1030
Iter 2 Root 1 = -75.604189721 Delta_E -9.062E-10 Delta_C 2.184E-05
1031
Iter 2 Root 2 = -75.477043945 Delta_E -5.899E-10 Delta_C 1.700E-05
1033
Iter 3 Root 1 = -75.604189721 Delta_E -1.613E-10 Delta_C 6.688E-06
1034
Iter 3 Root 2 = -75.477043945 Delta_E -1.254E-10 Delta_C 6.565E-06
1036
Iter 4 Root 1 = -75.604189721 Delta_E -1.518E-11 Delta_C 1.925E-06
1037
Iter 4 Root 2 = -75.477043945 Delta_E -1.788E-11 Delta_C 2.149E-06
1039
Iter 5 Root 1 = -75.604189721 Delta_E -1.567E-12 Delta_C 8.690E-07 c
1040
Iter 5 Root 2 = -75.477043945 Delta_E -2.416E-12 Delta_C 9.682E-07 c
1043
ROOT 1 ECI = -75.6041897212314 (0.000 eV)
1045
ROOT 2 ECI = -75.4770439453973 (3.460 eV)
1046
Computed <S^2> vector 0 = 0.000000000000001
1048
Computed <S^2> vector 1 = 0.000000000000009
1051
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1052
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1054
Trace of one-pdm = 12.000000000000
1055
Trace of two-pdm = 66.000000000000
1056
Calculated CI Energy differs from the CI Energy in file 30
1057
ECI Calc. = -75.540617
1060
D E T C A S: C. David Sherrill, April 27 1998
1062
... calculation continuing ...
1063
Forming approximate diagonal orbital Hessian (CASSCF)
1064
Warning: diis matrix near-singular
1065
Determinant is -1.913E-17
1067
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1068
Attempting to use 2 previous converged vectors
1069
Iter 0 Root 1 = -75.604189133 Delta_E -1.795E+01 Delta_C 3.466E-05
1070
Iter 0 Root 2 = -75.477044532 Delta_E -1.782E+01 Delta_C 2.949E-05
1072
Iter 1 Root 1 = -75.604189134 Delta_E -8.007E-10 Delta_C 1.375E-05
1073
Iter 1 Root 2 = -75.477044533 Delta_E -6.224E-10 Delta_C 8.967E-06
1075
Iter 2 Root 1 = -75.604189134 Delta_E -6.274E-11 Delta_C 5.984E-06
1076
Iter 2 Root 2 = -75.477044533 Delta_E -2.850E-11 Delta_C 3.731E-06
1078
Iter 3 Root 1 = -75.604189134 Delta_E -1.212E-11 Delta_C 1.860E-06
1079
Iter 3 Root 2 = -75.477044533 Delta_E -5.954E-12 Delta_C 1.380E-06
1081
Iter 4 Root 1 = -75.604189134 Delta_E -1.116E-12 Delta_C 4.663E-07
1082
Iter 4 Root 2 = -75.477044533 Delta_E -7.283E-13 Delta_C 4.121E-07
1084
Iter 5 Root 1 = -75.604189134 Delta_E -6.040E-14 Delta_C 1.478E-07 c
1085
Iter 5 Root 2 = -75.477044533 Delta_E -9.237E-14 Delta_C 1.642E-07 c
1088
ROOT 1 ECI = -75.6041891340376 (0.000 eV)
1090
ROOT 2 ECI = -75.4770445330648 (3.460 eV)
1091
Computed <S^2> vector 0 = 0.000000000000005
1093
Computed <S^2> vector 1 = 0.000000000000012
1096
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1097
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1099
Trace of one-pdm = 12.000000000000
1100
Trace of two-pdm = 66.000000000000
1101
Calculated CI Energy differs from the CI Energy in file 30
1102
ECI Calc. = -75.540617
1105
D E T C A S: C. David Sherrill, April 27 1998
1107
... calculation continuing ...
1108
Forming approximate diagonal orbital Hessian (CASSCF)
1110
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1111
Attempting to use 2 previous converged vectors
1112
Iter 0 Root 1 = -75.604189247 Delta_E -1.795E+01 Delta_C 6.744E-06
1113
Iter 0 Root 2 = -75.477044420 Delta_E -1.782E+01 Delta_C 5.695E-06
1115
Iter 1 Root 1 = -75.604189247 Delta_E -2.978E-11 Delta_C 2.608E-06
1116
Iter 1 Root 2 = -75.477044420 Delta_E -2.153E-11 Delta_C 1.857E-06
1118
Iter 2 Root 1 = -75.604189247 Delta_E -2.281E-12 Delta_C 1.132E-06
1119
Iter 2 Root 2 = -75.477044420 Delta_E -1.251E-12 Delta_C 7.473E-07
1121
Iter 3 Root 1 = -75.604189247 Delta_E -4.334E-13 Delta_C 3.554E-07
1122
Iter 3 Root 2 = -75.477044420 Delta_E -2.451E-13 Delta_C 2.821E-07
1124
Iter 4 Root 1 = -75.604189247 Delta_E -4.619E-14 Delta_C 1.048E-07
1125
Iter 4 Root 2 = -75.477044420 Delta_E -3.908E-14 Delta_C 7.676E-08 c
1127
Iter 5 Root 1 = -75.604189247 Delta_E 0.000E+00 Delta_C 5.007E-08 c
1128
Iter 5 Root 2 = -75.477044420 Delta_E 1.421E-14 Delta_C 7.532E-08 c
1131
ROOT 1 ECI = -75.6041892471813 (0.000 eV)
1133
ROOT 2 ECI = -75.4770444199309 (3.460 eV)
1134
Computed <S^2> vector 0 = 0.000000000000008
1136
Computed <S^2> vector 1 = 0.000000000000012
1139
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1140
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1142
Trace of one-pdm = 12.000000000000
1143
Trace of two-pdm = 66.000000000000
1144
Calculated CI Energy differs from the CI Energy in file 30
1145
ECI Calc. = -75.540617
1148
D E T C A S: C. David Sherrill, April 27 1998
1150
... calculation continuing ...
1151
Forming approximate diagonal orbital Hessian (CASSCF)
1152
Warning: diis matrix near-singular
1153
Determinant is -1.409E-17
1155
D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
1156
Attempting to use 2 previous converged vectors
1157
Iter 0 Root 1 = -75.604189219 Delta_E -1.795E+01 Delta_C 1.642E-06
1158
Iter 0 Root 2 = -75.477044448 Delta_E -1.782E+01 Delta_C 1.362E-06
1160
Iter 1 Root 1 = -75.604189219 Delta_E -1.787E-12 Delta_C 6.484E-07
1161
Iter 1 Root 2 = -75.477044448 Delta_E -1.293E-12 Delta_C 4.273E-07
1163
Iter 2 Root 1 = -75.604189219 Delta_E -1.386E-13 Delta_C 2.823E-07
1164
Iter 2 Root 2 = -75.477044448 Delta_E -4.974E-14 Delta_C 1.738E-07
1166
Iter 3 Root 1 = -75.604189219 Delta_E -2.842E-14 Delta_C 8.865E-08 c
1167
Iter 3 Root 2 = -75.477044448 Delta_E -2.487E-14 Delta_C 6.670E-08 c
1170
ROOT 1 ECI = -75.6041892191726 (0.000 eV)
1172
ROOT 2 ECI = -75.4770444479409 (3.460 eV)
1173
Computed <S^2> vector 0 = 0.000000000000006
1175
Computed <S^2> vector 1 = 0.000000000000012
1178
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
1179
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER
1181
Trace of one-pdm = 12.000000000000
1182
Trace of two-pdm = 66.000000000000
1183
Calculated CI Energy differs from the CI Energy in file 30
1184
ECI Calc. = -75.540617
1187
D E T C A S: C. David Sherrill, April 27 1998
1189
*** Calculation Converged ***
1190
Forming approximate diagonal orbital Hessian (CASSCF)
1192
*******************************************************
1195
Final CASSCF Energy = -75.604189247181
1197
DETCAS MANAGER EXITING
1198
*******************************************************
1202
******************************************************************************
1203
tstop called on aurelius.chemistry.gatech.edu
1204
Wed May 25 14:31:00 2005
1206
user time = 0.00 seconds = 0.00 minutes
1207
system time = 0.01 seconds = 0.00 minutes
1208
total time = 50 seconds = 0.83 minutes
added
removed
tests/casscf-sa-sp/output.ref
