1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
|
************************************************************
D M o l ^ 3 version 3.9 compiled on Nov 17 1998 18:33:27
************************************************************
============================================================
Density Functional Theory Electronic Structure Program
Copyright (c) 1998 by Molecular Simulations, Inc.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508-517 (1990).
DMol^3 is available from MSI in the Cerius^2 program suite.
===========================================================
DATE: Jan 18 12:03:57 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: h2o.car
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
O -1.02045255368242 0.00000000000000 0.00000000000000
H 1.02045255368242 0.00000000000000 0.00000000000000
H -1.70075414464347 0.00000000000000 1.92418373436487
$end
______________________________________________________________________>8
N_atoms = 3 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: H2O <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
SCF_Density_Convergence 0.00000100 <--
SCF_Charge_Mixing 0.20000000 10.00000000 <--
SCF_DIIS 6 <--
SCF_Iterations 50 <--
SCF_Number_Bad_Steps 13 <--
SCF_Direct on <--
SCF_Restart off <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Warning: molecule has been put into center of mass coordinate system
Warning: molecule has been rotated to standard orientation
Symmetry group of the molecule: c2v
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Oxygen nbas= 2 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Point group symmetry c2v symmetry orbital prototypes generated (SYMDEC)
Point group symmetry c2v for vibrations (Symdec)
Symmetry orbitals
n norb representation
1 11 A1.1
2 2 A2.1
3 7 B1.1
4 4 B2.1
total number of valence orbitals: 24
molecule charge= 0.0 active electron number= 10.0
including core= 10.0 (without charge= 10.0)
Integration points and checksum: 1274 10.000005 61
extra disk use on option Direct_scf off= 0.8Mbytes
real array elements, matrices vectors etc: 38874 0.3Mbytes
min recommended for all-incl workspace: 181862 1.4Mbytes
total reserved : 483366 3.7Mbytes
integer array elements : 14079 0.1Mbytes
++ Entering Optimization Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -75.957788Ha -0.4755437Ha 1.71E-01 0.047m 1
Ef -75.904112Ha -0.4218682Ha 8.66E-02 0.051m 2
Ef -75.893132Ha -0.4108880Ha 6.25E-02 0.054m 3
Ef -75.886686Ha -0.4044424Ha 7.24E-03 0.057m 4
Ef -75.886588Ha -0.4043436Ha 1.24E-03 0.061m 5
Ef -75.886584Ha -0.4043400Ha 1.53E-04 0.064m 6
Ef -75.886584Ha -0.4043399Ha 2.63E-05 0.068m 7
Ef -75.886584Ha -0.4043400Ha 3.27E-06 0.071m 8
Ef -75.886584Ha -0.4043400Ha 1.52E-08 0.074m 9
Energy of Highest Occupied Molecular Orbital -0.25092Ha -6.828eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.616557 -506.583 2.000
2 + 2 A1.1 -0.871815 -23.723 2.000
3 + 1 B1.1 -0.451662 -12.290 2.000
4 + 3 A1.1 -0.320953 -8.734 2.000
5 + 1 B2.1 -0.250922 -6.828 2.000
6 + 4 A1.1 -0.030836 -0.839 0.000
7 + 2 B1.1 0.045537 1.239 0.000
8 + 5 A1.1 0.437207 11.897 0.000
10 + 2 B2.1 0.523838 14.254 0.000
14 + 1 A2.1 1.063849 28.949 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.785545 0.000000 0.000000 -0.067856
df H 1.666392 0.000000 0.392772 0.065921 0.000000 0.033928
df H -1.666392 0.000000 0.392772 -0.065921 0.000000 0.033928
df binding energy -0.4043400Ha -11.00266eV -253.732kcal/mol
Total Energy Binding E Time Iter
Ef -75.886584Ha -0.4043400Ha 0.084m 10
IMDF = 1
Atom name array:
O1 H2 H3
printing connectivity for 3 atoms
1 2 3
---------
1: 0 1 1
2: 1 0 0
3: 1 0 0
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 1
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.415692
2 H 0.881816 0.000000 0.207846
3 H -0.881816 0.000000 0.207846
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.886584063
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.200000 0.500000
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
opt== Cycle Total Energy Energy change Max Gradient Max Displacement
opt== tolerance:....... 0.0000100 0.001000 0.001000
opt== 1 -75.8865841 0.0000000 0.103821 0.198651
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1443 9.999990 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.903963Ha -0.4217186Ha 2.83E-02 0.095m 1
Ef -75.903053Ha -0.4208093Ha 1.32E-02 0.099m 2
Ef -75.902825Ha -0.4205806Ha 2.24E-03 0.102m 3
Ef -75.902825Ha -0.4205805Ha 7.14E-04 0.106m 4
Ef -75.902819Ha -0.4205745Ha 2.65E-05 0.109m 5
Ef -75.902819Ha -0.4205747Ha 8.06E-07 0.113m 6
Energy of Highest Occupied Molecular Orbital -0.25816Ha -7.025eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.609107 -506.380 2.000
2 + 2 A1.1 -0.900977 -24.517 2.000
3 + 1 B1.1 -0.466572 -12.696 2.000
4 + 3 A1.1 -0.335044 -9.117 2.000
5 + 1 B2.1 -0.258163 -7.025 2.000
6 + 4 A1.1 -0.011811 -0.321 0.000
7 + 2 B1.1 0.070145 1.909 0.000
8 + 5 A1.1 0.463192 12.604 0.000
10 + 2 B2.1 0.523467 14.244 0.000
14 + 1 A2.1 1.083306 29.478 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.779747 0.000000 0.000000 -0.033677
df H 1.497882 0.000000 0.389873 0.023041 0.000000 0.016839
df H -1.497882 0.000000 0.389873 -0.023041 0.000000 0.016839
df binding energy -0.4205747Ha -11.44442eV -263.920kcal/mol
Total Energy Binding E Time Iter
Ef -75.902819Ha -0.4205747Ha 0.123m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 2
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.412624
2 H 0.792645 0.000000 0.206312
3 H -0.792645 0.000000 0.206312
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.902818764
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.209273 0.320731
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 2 -75.9028188 -0.0162347 0.040339 0.123922
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1500 9.999991 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.905010Ha -0.4227663Ha 1.85E-02 0.133m 1
Ef -75.904648Ha -0.4224042Ha 9.00E-03 0.137m 2
Ef -75.904553Ha -0.4223086Ha 1.31E-03 0.141m 3
Ef -75.904557Ha -0.4223129Ha 4.24E-04 0.145m 4
Ef -75.904554Ha -0.4223095Ha 1.24E-05 0.148m 5
Ef -75.904554Ha -0.4223096Ha 3.59E-07 0.152m 6
Energy of Highest Occupied Molecular Orbital -0.26237Ha -7.139eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.602658 -506.204 2.000
2 + 2 A1.1 -0.920087 -25.037 2.000
3 + 1 B1.1 -0.481006 -13.089 2.000
4 + 3 A1.1 -0.338923 -9.223 2.000
5 + 1 B2.1 -0.262366 -7.139 2.000
6 + 4 A1.1 -0.001345 -0.037 0.000
7 + 2 B1.1 0.085328 2.322 0.000
8 + 5 A1.1 0.473067 12.873 0.000
9 + 2 B2.1 0.522865 14.228 0.000
14 + 1 A2.1 1.091979 29.714 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.748267 0.000000 0.000000 0.011933
df H 1.423552 0.000000 0.374134 -0.011873 0.000000 -0.005967
df H -1.423552 0.000000 0.374134 0.011873 0.000000 -0.005967
df binding energy -0.4223096Ha -11.49163eV -265.009kcal/mol
Total Energy Binding E Time Iter
Ef -75.904554Ha -0.4223096Ha 0.163m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 3
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395966
2 H 0.753311 0.000000 0.197983
3 H -0.753311 0.000000 0.197983
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904553641
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.209484 0.476431
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 3 -75.9045536 -0.0017349 0.018410 0.037756
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999988 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904934Ha -0.4226899Ha 5.56E-03 0.172m 1
Ef -75.904877Ha -0.4226326Ha 2.73E-03 0.176m 2
Ef -75.904857Ha -0.4226128Ha 4.83E-04 0.180m 3
Ef -75.904853Ha -0.4226087Ha 1.35E-04 0.183m 4
Ef -75.904854Ha -0.4226096Ha 1.97E-06 0.187m 5
Ef -75.904854Ha -0.4226096Ha 2.62E-07 0.191m 6
Energy of Highest Occupied Molecular Orbital -0.26088Ha -7.099eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.604352 -506.250 2.000
2 + 2 A1.1 -0.913447 -24.856 2.000
3 + 1 B1.1 -0.477786 -13.001 2.000
4 + 3 A1.1 -0.336310 -9.151 2.000
5 + 1 B2.1 -0.260880 -7.099 2.000
6 + 4 A1.1 -0.004266 -0.116 0.000
7 + 2 B1.1 0.080766 2.198 0.000
8 + 5 A1.1 0.470951 12.815 0.000
9 + 2 B2.1 0.523261 14.239 0.000
14 + 1 A2.1 1.086970 29.578 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.751552 0.000000 0.000000 -0.002702
df H 1.453590 0.000000 0.375776 0.001035 0.000000 0.001351
df H -1.453590 0.000000 0.375776 -0.001035 0.000000 0.001351
df binding energy -0.4226096Ha -11.49980eV -265.197kcal/mol
Total Energy Binding E Time Iter
Ef -75.904854Ha -0.4226096Ha 0.201m 7
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 4
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.397704
2 H 0.769207 0.000000 0.198852
3 H -0.769207 0.000000 0.198852
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904853642
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.202457 0.541821
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 4 -75.9048536 -0.0003000 0.002328 0.004471
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999991 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904864Ha -0.4226199Ha 7.13E-04 0.211m 1
Ef -75.904866Ha -0.4226219Ha 3.37E-04 0.214m 2
Ef -75.904867Ha -0.4226233Ha 3.13E-05 0.218m 3
Ef -75.904867Ha -0.4226234Ha 1.12E-05 0.221m 4
Ef -75.904867Ha -0.4226234Ha 3.58E-07 0.225m 5
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.604015 -506.241 2.000
2 + 2 A1.1 -0.913942 -24.870 2.000
3 + 1 B1.1 -0.478777 -13.028 2.000
4 + 3 A1.1 -0.335958 -9.142 2.000
5 + 1 B2.1 -0.260980 -7.102 2.000
6 + 4 A1.1 -0.003839 -0.104 0.000
7 + 2 B1.1 0.081294 2.212 0.000
8 + 5 A1.1 0.471393 12.827 0.000
9 + 2 B2.1 0.523260 14.239 0.000
14 + 1 A2.1 1.086580 29.567 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.748149 0.000000 0.000000 -0.000500
df H 1.453543 0.000000 0.374074 0.000024 0.000000 0.000250
df H -1.453543 0.000000 0.374074 -0.000024 0.000000 0.000250
df binding energy -0.4226234Ha -11.50017eV -265.205kcal/mol
Total Energy Binding E Time Iter
Ef -75.904867Ha -0.4226234Ha 0.235m 6
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 5
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395903
2 H 0.769181 0.000000 0.197952
3 H -0.769181 0.000000 0.197952
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904867423
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.163681 0.546888
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 5 -75.9048674 -0.0000138 0.000336 0.002195
New Cartesian Coordinates Obtained by Inverse Iteration
Integration points and checksum: 1428 9.999992 105
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904868Ha -0.4226242Ha 1.37E-04 0.245m 1
Ef -75.904869Ha -0.4226247Ha 6.74E-05 0.248m 2
Ef -75.904869Ha -0.4226250Ha 4.20E-06 0.252m 3
Ef -75.904869Ha -0.4226250Ha 3.82E-07 0.255m 4
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 A1.1 -18.603926 -506.239 2.000
2 + 2 A1.1 -0.913958 -24.870 2.000
3 + 1 B1.1 -0.479085 -13.037 2.000
4 + 3 A1.1 -0.335744 -9.136 2.000
5 + 1 B2.1 -0.260980 -7.102 2.000
6 + 4 A1.1 -0.003752 -0.102 0.000
7 + 2 B1.1 0.081378 2.214 0.000
8 + 5 A1.1 0.471500 12.830 0.000
9 + 2 B2.1 0.523269 14.239 0.000
14 + 1 A2.1 1.086292 29.560 0.000
Orbital occupation is:
3 A1(2)
0 A2(2)
1 B1(2)
1 B2(2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.000000 0.000000 0.000001
df H 1.454358 0.000000 0.373436 -0.000040 0.000000 -0.000001
df H -1.454358 0.000000 0.373436 0.000040 0.000000 -0.000001
df binding energy -0.4226250Ha -11.50022eV -265.206kcal/mol
Total Energy Binding E Time Iter
Ef -75.904869Ha -0.4226250Ha 0.265m 5
Cartesian Hessian Update
Hessian Updated using BFGS Update
** GEOMETRY OPTIMIZATION IN INTERNAL COORDINATES **
Searching for a Minimum
Optimization Cycle: 6
Coordinates (Angstroms)
ATOM X Y Z
1 O 0.000000 0.000000 -0.395227
2 H 0.769613 0.000000 0.197614
3 H -0.769613 0.000000 0.197614
Point Group: c2v Number of degrees of freedom: 2
Energy is -75.904869063
Hessian Updated using BFGS Update
2 Hessian modes will be used to form the next step
Hessian Eigenvalues:
0.145244 0.574937
Minimum Search - Taking Simple RFO Step
Searching for Lamda that Minimizes Along All modes
Cycle Total Energy Energy change Max Gradient Max Displacement
opt== 6 -75.9048691 -0.0000016 0.000045 0.000261
++ Entering Properties Section ++
Charge partitioning by Hirshfeld method:
O 1 charge -0.3227
H 2 charge 0.1613
symmetry unique atoms: 1 2
dipole moment vector (au): 0.00000 0.00000 0.81103
dipole magnitude: 0.81103 au 2.0614 debye
Mulliken Population analysis
Mulliken atomic charges:
charge spin
O( 1) -0.557 0.000
H( 2) 0.279 0.000
H( 3) 0.279 0.000
Plotting output:
property: file name:
orbital 5 4 + B2 -0.2610 2.00 h2o_homo.grd
orbital 6 1 + A1 -0.0038 0.00 h2o_lumo.grd
grid specifications: I_dim, origin, n_intervals to corner:
3 -5.0245 -3.6283 -4.5132 25 -5.0245 -3.6283 4.1660
25 -5.0245 3.9306 -4.5132 25 5.4432 -3.6283 -4.5132
===========================================================
DATE: Jan 18 12:04:21 2000
Basis set is read from file:
/biodsk/cerius2_4.0/res/DMOL3/BASFILE_v3.5
Geometry is read from file: h2o.incoor
INCOOR, atomic coordinates in au (for archive):
______________________________________________________________________>8
$coordinates
O 0.00000000000000 0.00000000000000 -0.74687150166315
H 1.45435846913642 0.00000000000000 0.37343575083158
H -1.45435846913642 0.00000000000000 0.37343575083158
$end
______________________________________________________________________>8
N_atoms = 3 N_atom_types = 2
INPUT_DMOL keywords (for archive):
______________________________________________________________________>8
# <--
# Input for DMol3, v3.9 generated by Cerius2 <--
# <--
# Title: H2O <--
<--
Calculate optimize_frequency <--
Functional pwc <--
<--
Pseudopotential none <--
Basis_Version default <--
Basis dnp <--
<--
Charge 0.000 <--
Spin_Polarization restricted <--
Occupation Fermi <--
<--
Symmetry on <--
<--
Integration_Grid medium <--
Aux_Density octupole <--
<--
<--
# Properties Keywords <--
Mulliken_Analysis charge <--
Hirshfeld_Analysis charge <--
Plot homo lumo <--
Grid box 3 -25 -25 -25 2.0 <--
<--
SCF_Density_Convergence 0.00000100 <--
SCF_Charge_Mixing 0.20000000 10.00000000 <--
SCF_DIIS 6 <--
SCF_Iterations 50 <--
SCF_Number_Bad_Steps 13 <--
SCF_Direct on <--
SCF_Restart off <--
<--
OPT_Energy_Convergence 0.00001000 <--
OPT_Gradient_Convergence 0.00100000 <--
OPT_Displacement_Convergence 0.00100000 <--
OPT_Iterations 30 <--
OPT_Coordinate_System internal_cartesian <--
OPT_Hessian_Update BFGS <--
OPT_Restart off <--
OPT_Max_Displacement 0.30000000 <--
OPT_Steep_Tol 0.30000000 <--
OPT_Hessian_Project on <--
<--
Vibration_Project on <--
Vibration_Steps 2 0.010000 <--
Vibration_Restart off <--
<--
Print SCF Brief <--
Print OPT Normal <--
Print Eigval_Last_It <--
Max_Memory 128 <--
______________________________________________________________________>8
Density functional:
Perdew Wang local correlation
Calculation is Spin_restricted
Symmetry group of the molecule: c2v
Hessian retrieved from file
Specifications for basis set selection:
atomic cutoff radius 10.39 au
Hydrogen nbas= 1 z= 1. 3 radial functions, spin energy= -0.033Ha
n=1 L=0 occ= 1.00 e= -0.233107Ha -6.3432eV
n=1 L=0 occ= 0.00 e= -0.845000Ha -22.9936eV
n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV
Oxygen nbas= 2 z= 8. 7 radial functions, spin energy= -0.054Ha
n=1 L=0 occ= 2.00 e= -18.758046Ha -510.4326eV
n=2 L=0 occ= 2.00 e= -0.871142Ha -23.7050eV
n=2 L=1 occ= 4.00 e= -0.338180Ha -9.2023eV
n=2 L=0 occ= 0.00 e= -2.130079Ha -57.9624eV
n=2 L=1 occ= 0.00 e= -1.593478Ha -43.3608eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Symmetry orbitals
n norb representation
1 24 a
total number of valence orbitals: 24
molecule charge= 0.0 active electron number= 10.0
including core= 10.0 (without charge= 10.0)
Integration points and checksum: 4715 9.999992 194
extra disk use on option Direct_scf off= 1.6Mbytes
real array elements, matrices vectors etc: 75031 0.6Mbytes
min recommended for all-incl workspace: 246719 1.9Mbytes
total reserved : 548671 4.2Mbytes
integer array elements : 22457 0.1Mbytes
++ Entering Scf Section ++
Total Energy Binding E Cnvgnce Time Iter
Ef -75.988606Ha -0.5063622Ha 1.87E-01 0.024m 1
Ef -75.927298Ha -0.4450543Ha 9.62E-02 0.035m 2
Ef -75.909829Ha -0.4275852Ha 5.36E-02 0.045m 3
Ef -75.904908Ha -0.4226643Ha 4.47E-03 0.055m 4
Ef -75.904871Ha -0.4226273Ha 8.65E-04 0.066m 5
Ef -75.904870Ha -0.4226259Ha 2.15E-04 0.076m 6
Ef -75.904869Ha -0.4226249Ha 1.14E-05 0.087m 7
Ef -75.904869Ha -0.4226250Ha 7.92E-07 0.097m 8
Energy of Highest Occupied Molecular Orbital -0.26098Ha -7.102eV
state eigenvalue occupation
(au) (ev)
1 + 1 a -18.603926 -506.239 2.000
2 + 2 a -0.913959 -24.870 2.000
3 + 3 a -0.479085 -13.037 2.000
4 + 4 a -0.335744 -9.136 2.000
5 + 5 a -0.260979 -7.102 2.000
6 + 6 a -0.003752 -0.102 0.000
7 + 7 a 0.081378 2.214 0.000
Orbital occupation is:
5 a (2)
Total number electrons: 10.0000
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.000000 0.000000 0.000002
df H 1.454358 0.000000 0.373436 -0.000040 0.000000 -0.000001
df H -1.454358 0.000000 0.373436 0.000040 0.000000 -0.000001
df binding energy -0.4226250Ha -11.50022eV -265.206kcal/mol
Total Energy Binding E Time Iter
Ef -75.904869Ha -0.4226250Ha 0.148m 9
++ Entering Vibrations Section ++
symmetry unique atoms: 1 2
dipole moment vector (au): 0.00000 0.00000 0.81102
dipole magnitude: 0.81102 au 2.0614 debye
Harmonic frequencies will be computed by finite differences.
Number of displacements per atom is: 2
Step size for finite differences is: 0.010000 Bohrs
finite difference step for: atom 1 coordinate 1 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904837Ha -0.4225929Ha 8.05E-04 0.2m 1
Ef -75.904837Ha -0.4225925Ha 6.15E-04 0.2m 2
Ef -75.904836Ha -0.4225920Ha 9.25E-05 0.2m 3
Ef -75.904836Ha -0.4225922Ha 1.38E-05 0.2m 4
Ef -75.904836Ha -0.4225920Ha 8.65E-06 0.2m 5
Ef -75.904836Ha -0.4225921Ha 2.83E-07 0.2m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.010000 0.000000 -0.746872 0.006585 0.000000 0.000092
df H 1.454358 0.000000 0.373436 -0.003371 0.000000 -0.002597
df H -1.454358 0.000000 0.373436 -0.003214 0.000000 0.002505
df binding energy -0.4225921Ha -11.49932eV -265.186kcal/mol
Ef -75.904836Ha -0.4225921Ha 0.3m 7
dipole moment vector (au): -0.00552 0.00000 0.81103
dipole magnitude: 0.81105 au 2.0615 debye
finite difference step for: atom 1 coordinate 1 step 2
using symmetry related derivatives, trans 2 atom 1 step 0.010 0.000 0.000
finite difference step for: atom 1 coordinate 2 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904870Ha -0.4226260Ha 8.59E-04 0.3m 1
Ef -75.904870Ha -0.4226256Ha 6.57E-04 0.3m 2
Ef -75.904869Ha -0.4226253Ha 9.85E-05 0.3m 3
Ef -75.904869Ha -0.4226250Ha 2.55E-05 0.3m 4
Ef -75.904869Ha -0.4226252Ha 7.30E-06 0.3m 5
Ef -75.904869Ha -0.4226251Ha 3.54E-07 0.4m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.010000 -0.746872 0.000000 -0.000032 -0.000017
df H 1.454358 0.000000 0.373436 -0.000031 0.000016 0.000009
df H -1.454358 0.000000 0.373436 0.000031 0.000016 0.000009
df binding energy -0.4226251Ha -11.50022eV -265.207kcal/mol
Ef -75.904869Ha -0.4226251Ha 0.4m 7
dipole moment vector (au): 0.00000 -0.00723 0.81101
dipole magnitude: 0.81104 au 2.0615 debye
finite difference step for: atom 1 coordinate 2 step 2
using symmetry related derivatives, trans 2 atom 1 step 0.000 0.010 0.000
finite difference step for: atom 1 coordinate 3 step 1
Integration points and checksum: 4715 9.999996 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904853Ha -0.4226091Ha 1.40E-03 0.4m 1
Ef -75.904856Ha -0.4226118Ha 6.92E-04 0.4m 2
Ef -75.904858Ha -0.4226141Ha 7.09E-05 0.5m 3
Ef -75.904858Ha -0.4226144Ha 2.21E-05 0.5m 4
Ef -75.904858Ha -0.4226143Ha 8.25E-07 0.5m 5
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.736872 0.000000 0.000000 0.004304
df H 1.454358 0.000000 0.373436 -0.002033 0.000000 -0.002152
df H -1.454358 0.000000 0.373436 0.002033 0.000000 -0.002152
df binding energy -0.4226143Ha -11.49992eV -265.200kcal/mol
Ef -75.904858Ha -0.4226143Ha 0.5m 6
dipole moment vector (au): 0.00000 0.00000 0.80689
dipole magnitude: 0.80689 au 2.0509 debye
finite difference step for: atom 1 coordinate 3 step 2
Integration points and checksum: 4715 9.999987 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904865Ha -0.4226214Ha 2.76E-03 0.6m 1
Ef -75.904846Ha -0.4226015Ha 1.30E-03 0.6m 2
Ef -75.904837Ha -0.4225930Ha 1.18E-04 0.6m 3
Ef -75.904837Ha -0.4225926Ha 4.25E-05 0.6m 4
Ef -75.904837Ha -0.4225929Ha 1.32E-06 0.6m 5
Ef -75.904837Ha -0.4225929Ha 5.95E-08 0.6m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.756872 0.000000 0.000000 -0.004265
df H 1.454358 0.000000 0.373436 0.001896 0.000000 0.002133
df H -1.454358 0.000000 0.373436 -0.001896 0.000000 0.002133
df binding energy -0.4225929Ha -11.49934eV -265.186kcal/mol
Ef -75.904837Ha -0.4225929Ha 0.7m 7
dipole moment vector (au): 0.00000 0.00000 0.81512
dipole magnitude: 0.81512 au 2.0718 debye
finite difference step for: atom 2 coordinate 1 step 1
Integration points and checksum: 4715 9.999991 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904843Ha -0.4225990Ha 7.32E-04 0.7m 1
Ef -75.904845Ha -0.4226008Ha 4.36E-04 0.7m 2
Ef -75.904845Ha -0.4226014Ha 1.39E-04 0.7m 3
Ef -75.904846Ha -0.4226021Ha 2.72E-05 0.7m 4
Ef -75.904846Ha -0.4226021Ha 1.59E-06 0.7m 5
Ef -75.904846Ha -0.4226021Ha 2.49E-07 0.7m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.003254 0.000000 -0.001914
df H 1.464358 0.000000 0.373436 0.003481 0.000000 0.002211
df H -1.454358 0.000000 0.373436 -0.000227 0.000000 -0.000296
df binding energy -0.4226021Ha -11.49959eV -265.192kcal/mol
Ef -75.904846Ha -0.4226021Ha 0.8m 7
dipole moment vector (au): 0.00276 0.00000 0.81041
dipole magnitude: 0.81042 au 2.0599 debye
finite difference step for: atom 2 coordinate 1 step 2
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904853Ha -0.4226087Ha 1.84E-03 0.8m 1
Ef -75.904855Ha -0.4226106Ha 1.03E-03 0.8m 2
Ef -75.904854Ha -0.4226104Ha 3.13E-04 0.8m 3
Ef -75.904857Ha -0.4226126Ha 6.31E-05 0.8m 4
Ef -75.904856Ha -0.4226123Ha 4.39E-06 0.8m 5
Ef -75.904856Ha -0.4226123Ha 1.06E-06 0.9m 6
Ef -75.904856Ha -0.4226123Ha 7.87E-08 0.9m 7
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.003331 0.000000 0.002003
df H 1.444358 0.000000 0.373436 -0.003642 0.000000 -0.002299
df H -1.454358 0.000000 0.373436 0.000311 0.000000 0.000296
df binding energy -0.4226123Ha -11.49987eV -265.199kcal/mol
Ef -75.904856Ha -0.4226123Ha 0.9m 8
dipole moment vector (au): -0.00276 0.00000 0.81163
dipole magnitude: 0.81164 au 2.0630 debye
finite difference step for: atom 2 coordinate 2 step 1
Integration points and checksum: 4715 9.999992 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904875Ha -0.4226309Ha 9.48E-04 0.9m 1
Ef -75.904871Ha -0.4226271Ha 5.39E-04 1.0m 2
Ef -75.904870Ha -0.4226263Ha 1.79E-04 1.0m 3
Ef -75.904869Ha -0.4226249Ha 3.22E-05 1.0m 4
Ef -75.904869Ha -0.4226251Ha 2.24E-06 1.0m 5
Ef -75.904869Ha -0.4226251Ha 6.13E-07 1.0m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.000011 0.000016 -0.000007
df H 1.454358 0.010000 0.373436 -0.000028 -0.000017 0.000008
df H -1.454358 0.000000 0.373436 0.000040 0.000001 -0.000001
df binding energy -0.4226251Ha -11.50022eV -265.207kcal/mol
Ef -75.904869Ha -0.4226251Ha 1.0m 7
dipole moment vector (au): 0.00000 0.00362 0.81102
dipole magnitude: 0.81103 au 2.0614 debye
finite difference step for: atom 2 coordinate 2 step 2
using symmetry related derivatives, trans 3 atom 2 step 0.000 0.010 0.000
finite difference step for: atom 2 coordinate 3 step 1
Integration points and checksum: 4715 9.999989 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904859Ha -0.4226145Ha 7.91E-04 1.1m 1
Ef -75.904855Ha -0.4226112Ha 4.41E-04 1.1m 2
Ef -75.904854Ha -0.4226101Ha 1.09E-04 1.1m 3
Ef -75.904853Ha -0.4226093Ha 2.28E-05 1.1m 4
Ef -75.904853Ha -0.4226094Ha 1.38E-06 1.1m 5
Ef -75.904853Ha -0.4226094Ha 3.90E-07 1.1m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 -0.002519 0.000000 -0.002133
df H 1.454358 0.000000 0.383436 0.002188 0.000000 0.002038
df H -1.454358 0.000000 0.373436 0.000331 0.000000 0.000095
df binding energy -0.4226094Ha -11.49979eV -265.197kcal/mol
Ef -75.904853Ha -0.4226094Ha 1.2m 7
dipole moment vector (au): -0.00067 0.00000 0.81308
dipole magnitude: 0.81308 au 2.0667 debye
finite difference step for: atom 2 coordinate 3 step 2
Integration points and checksum: 4715 9.999994 194
Total Energy Binding E Cnvgnce Time Iter
Ef -75.904859Ha -0.4226154Ha 1.52E-03 1.2m 1
Ef -75.904862Ha -0.4226179Ha 8.18E-04 1.2m 2
Ef -75.904863Ha -0.4226192Ha 1.66E-04 1.2m 3
Ef -75.904864Ha -0.4226203Ha 4.66E-05 1.2m 4
Ef -75.904864Ha -0.4226201Ha 2.44E-06 1.2m 5
Ef -75.904864Ha -0.4226201Ha 6.61E-07 1.3m 6
df ATOMIC COORDINATES (au) DERIVATIVES (au)
df x y z x y z
df O 0.000000 0.000000 -0.746872 0.002580 0.000000 0.002152
df H 1.454358 0.000000 0.363436 -0.002326 0.000000 -0.002055
df H -1.454358 0.000000 0.373436 -0.000254 0.000000 -0.000097
df binding energy -0.4226201Ha -11.50008eV -265.203kcal/mol
Ef -75.904864Ha -0.4226201Ha 1.3m 7
dipole moment vector (au): 0.00065 0.00000 0.80896
dipole magnitude: 0.80896 au 2.0562 debye
symmetry unique atom is 0
Projecting translations and rotations out
vibrational frequencies, intensities
mode au_amu cm-1 km/mol
7 0.302481 1554.9 88.18
8 0.726519 3734.7 11.61
9 0.750318 3857.0 76.28
Frequencies (cm-1) and normal modes
7: 1554.9 8: 3734.7 9: 3857.0
O x 0.0000 0.0000 -0.1432
y 0.0000 0.0000 0.0000
z -0.1439 -0.1030 0.0000
H x -0.2178 0.3043 0.2854
y 0.0000 0.0000 0.0000
z 0.2867 0.2053 0.2198
H x 0.2178 -0.3043 0.2854
y 0.0000 0.0000 0.0000
z 0.2867 0.2053 -0.2198
*****************************************
Dipole derivatives wrt normal modes
mode dMu/dmode [a.u.]
7: 0.0000 0.0000 0.3000
8: 0.0000 0.0000 0.1089
9: 0.2791 0.0000 0.0000
Zero point vibrational energy: 13.076022 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Zero point vibrational energy: 13.076 kcal/mol
Atom 1 Element O Has Mass 15.99940
Atom 2 Element H Has Mass 1.00790
Atom 3 Element H Has Mass 1.00790
Molecular Mass: 18.015200 amu
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 2.24691 4.26374 6.51065
X 1.00000 0.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 0.00000 1.00000 0.00000
Rotational Symmetry Number is 2
(this Number is not used in calculation of Free Energy)
The Molecule is an Asymmetric Top
Symmetry Point Group c2v
H,Trans: 0.889 kcal/mol
H,Rot : 0.889 kcal/mol
H,pV : 0.592 kcal/mol
H,Vib - ZPVE: 0.002 kcal/mol
S,Trans: 34.609 cal/mol.K
S,Rot : 11.909 cal/mol.K with Symmetry Number: 1
S,Rot : 10.532 cal/mol.K with Symmetry Number: 2
S,Vib : 0.009 cal/mol.K
C,Trans: 4.968 cal/mol.K
C,Rot : 2.981 cal/mol.K
C,Vib : 0.062 cal/mol.K
===================================
H,Total - ZPVE: 2.372 kcal/mol
S,Total: 46.528 cal/mol.K
C,Total (p): 8.011 cal/mol.K
G,Total: -11.500 kcal/mol
________________________________________________________________
STANDARD THERMODYNAMIC QUANTITIES AT TEMPERATURE, T (K)
T Entropy Heat_Capacity Enthalpy Free_Energy
(K) S (cal/mol.K) Cp H (kcal/mol) G
(ZPVE is included)
________________________________________________________________
1 100.00 37.835 7.949 13.871 10.087
2 125.00 39.609 7.949 14.069 9.118
3 150.00 41.058 7.949 14.268 8.109
4 175.00 42.283 7.950 14.467 7.067
5 200.00 43.345 7.952 14.665 5.997
6 225.00 44.282 7.958 14.864 4.901
7 250.00 45.121 7.969 15.063 3.783
8 275.00 45.881 7.987 15.263 2.646
9 300.00 46.577 8.013 15.463 1.490
10 325.00 47.220 8.045 15.664 0.317
11 350.00 47.818 8.085 15.865 -0.871
12 375.00 48.377 8.132 16.068 -2.073
13 400.00 48.903 8.183 16.272 -3.289
14 425.00 49.401 8.238 16.477 -4.518
15 450.00 49.874 8.297 16.684 -5.759
16 475.00 50.324 8.358 16.892 -7.012
17 500.00 50.754 8.421 17.102 -8.275
18 525.00 51.167 8.486 17.313 -9.549
19 550.00 51.563 8.551 17.526 -10.834
20 575.00 51.944 8.616 17.741 -12.127
21 600.00 52.312 8.683 17.957 -13.431
22 625.00 52.668 8.749 18.175 -14.743
23 650.00 53.013 8.816 18.394 -16.064
24 675.00 53.347 8.884 18.616 -17.394
25 700.00 53.671 8.951 18.838 -18.731
26 725.00 53.986 9.019 19.063 -20.077
27 750.00 54.293 9.088 19.289 -21.430
28 775.00 54.592 9.157 19.518 -22.792
29 800.00 54.884 9.226 19.747 -24.160
30 825.00 55.169 9.296 19.979 -25.536
31 850.00 55.448 9.366 20.212 -26.918
32 875.00 55.720 9.436 20.447 -28.308
33 900.00 55.987 9.506 20.684 -29.704
34 925.00 56.248 9.577 20.922 -31.107
35 950.00 56.505 9.647 21.163 -32.517
36 975.00 56.756 9.718 21.405 -33.933
37 1000.00 57.003 9.788 21.649 -35.355
________________________________________________________________
time all done 1.30m 78.30s
|
