test014.input.out 52.2 KB
Newer Older
Ask Hjorth Larsen's avatar
Ask Hjorth Larsen committed
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
   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
                               ^^^^^         ^^^^^^^                                               
                              ^^^^^^^        ^^^ ^^^                                               
                              ^^^^^^^       ^^^^ ^^^                                               
                              ^^^ ^^^       ^^^^ ^^^                                               
                              ^^^ ^^^^      ^^^  ^^^                                               
                              ^^^  ^^ ^^^^^  ^^  ^^^^                                              
                             ^^^^      ^^^^   ^   ^^^                                              
                             ^   ^^^   ^^^^   ^^^^  ^                                              
                            ^   ^^^^    ^^    ^^^^   ^                                             
                        ^^^^^   ^^^^^   ^^   ^^^^^   ^^^^^                                         
                     ^^^^^^^^   ^^^^^        ^^^^^    ^^^^^^^                                      
                 ^^^^^^^^^^^    ^^^^^^      ^^^^^^^   ^^^^^^^^^^^                                  
               ^^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^   ^^^^^^^^^^^^^                                
               ^^^^^^^^^^^^^   ^^^^             ^^^   ^^^      ^^^^                                
               ^^^^^^^^^^^^^                          ^^^      ^^^^                                
               ^^^^^^^^^^^^^       ^^^^^^^^^^^^        ^^      ^^^^                                
               ^^^^^^^^^^^^      ^^^^^^^^^^^^^^^^      ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^    ^^^^^     ^^^    ^^^^^^     
               ^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^^^   ^^      ^^^^   ^^^^^^^    ^^^   ^^^  ^^^    
               ^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^^^   ^       ^^^^  ^^^    ^^   ^^^   ^^    ^^    
               ^^^^^^^^^^^     ^^^^^^^^^^^^^^^^^^^^            ^^^^  ^^         ^^ ^^  ^^^^^       
               ^^^^^^^^^^      ^^^^^^^^^^^^^^^^^^^^        ^   ^^^^  ^^         ^^ ^^   ^^^^^^     
               ^^^^^^^^          ^^^^^^^^^^^^^^^^          ^   ^^^^  ^^        ^^^^^^^     ^^^^    
               ^^^^^^      ^^^     ^^^^^^^^^^^^     ^      ^   ^^^^  ^^^   ^^^ ^^^^^^^ ^^    ^^    
                         ^^^^^^                    ^^      ^   ^^^^   ^^^^^^^  ^^   ^^ ^^^  ^^^    
                      ^^^^^^^^^^^^             ^^^^^^      ^           ^^^^^  ^^     ^^ ^^^^^^     
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                      
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                         
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^                                             
                               ^^^^^^^^^^^^^^^^^^^^                                                
                                   ^^^^^^^^^^^^                                                    
                                       ^^^^^^                                                      

                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test014.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test014.input.18543
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:27:05 2016 

++ ---------   Input file   ---------

  &SEWARD  &END
    Title
    Ammonia
    PkThrs
      1.0d-9
    Basis set
    H.ANO-S...2s1p.
    H1      0.940000     0.000000   0.360000   /Angstrom
    H2     -0.470000     0.814064   0.360000   /Angstrom
    H3     -0.470000    -0.814064   0.360000   /Angstrom
    End of basis
    Basis set
    N.ANO-S...3s2p1d.
    N4   0.000000     0.000000     0.000000  /Angstrom
    End of basis
  &SCF &END
    Occupied
      5 
  &RASSCF &END
    Title
    Ammonia
    Symmetry
      1
    Spin
      1
    nActEl
      8 0 0
    Inactive
      1
    Ras2
      7
    Tight
      1.0-9 0.0001
  &LoProp &End
    Expansion
    Midpoint
    NoField

-- ----------------------------------

--- Start Module: seward at Fri Oct  7 14:27:06 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:27:06 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Two-Electron Repulsion integrals
 
 Title:
                                            Ammonia                                     
 
 
                   Integrals are discarded if absolute value <: 0.10E-11
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 
 
 
                    Character Table for C1 
 
                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
 
      Basis set label:H.ANO-S...2S1P...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       7       2        X                  
         p       3       1        X                  
      Basis set label:N.ANO-S...3S2P1D...... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  7.000000 au
      Associated Actual Charge     7.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X                  
         p       6       2        X                  
         d       3       1                 X         
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      H1               1.776343       0.000000       0.680301              0.940000       0.000000       0.360000
        2      H2              -0.888171       1.538358       0.680301             -0.470000       0.814064       0.360000
        3      H3              -0.888171      -1.538358       0.680301             -0.470000      -0.814064       0.360000
        4      N4               0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 H1            2 H2            3 H3            4 N4    
    1 H1       0.000000
    2 H2       3.076716        0.000000
    3 H3       3.076716        3.076716        0.000000
    4 N4       1.902157        1.902158        1.902158        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 H1            2 H2            3 H3            4 N4    
    1 H1       0.000000
    2 H2       1.628128        0.000000
    3 H3       1.628128        1.628128        0.000000
    4 N4       1.006578        1.006578        1.006578        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      1 H1       4 N4       2 H2       107.95
                      1 H1       4 N4       3 H3       107.95
                      2 H2       4 N4       3 H3       107.95
 
 
            Nuclear Potential Energy             12.01516065 au
 
 
      Basis set specifications :
      Symmetry species         a  
      Basis functions           29
 
--- Stop Module:  seward at Fri Oct  7 14:27:07 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:27:07 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:27:07 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                      Ammonia                                 
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:27:06 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.94000   0.00000   0.36000
       2   H2        -0.47000   0.81406   0.36000
       3   H3        -0.47000  -0.81406   0.36000
       4   N4         0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =   12.015161
 
 
      Orbital specifications :
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals              5
      Secondary orbitals            24
      Deleted orbitals               0
      Total number of orbitals      29
      Number of basis functions     29
 
      Molecular charge                           0.000
 
      SCF Algorithm: Conventional
      Minimized density differences are used
      Number of density matrices in core              400
      Maximum number of NDDO SCF iterations           400
      Maximum number of HF  SCF iterations            400
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Detected guessorb starting orbitals                                             
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
   1    -56.01788302    -98.79285027     30.75980660  0.00E+00   0.27E+00*  0.16E+00*   0.40E+01   0.30E+02   NoneDa    0.
   2    -56.19914372    -99.89585673     31.68155236 -0.18E+00*  0.75E-01*  0.37E-01*   0.80E+00   0.16E+01   Damp      0.
   3    -56.20802522    -99.57958529     31.35639942 -0.89E-02*  0.20E-01*  0.37E-01*   0.23E+00   0.30E+00   QNRc2D    0.
   4    -56.20899264    -99.74636897     31.52221567 -0.97E-03*  0.11E-01*  0.69E-02*   0.57E-01   0.64E-01   QNRc2D    0.
   5    -56.20919153    -99.68449649     31.46014430 -0.20E-03*  0.17E-02*  0.83E-03*   0.21E-01   0.75E-02   QNRc2D    0.
   6    -56.20919690    -99.68022882     31.45587127 -0.54E-05*  0.76E-03*  0.17E-03*   0.35E-02   0.17E-02   QNRc2D    0.
   7    -56.20919765    -99.67997338     31.45561508 -0.75E-06*  0.14E-03*  0.42E-04    0.87E-03   0.94E-03   QNRc2D    0.
   8    -56.20919767    -99.68026392     31.45590559 -0.26E-07*  0.32E-04*  0.10E-04    0.91E-04   0.16E-03   QNRc2D    0.
   9    -56.20919767    -99.68026458     31.45590626 -0.11E-08*  0.73E-05   0.21E-05    0.37E-04   0.56E-04   QNRc2D    0.
  10    -56.20919767    -99.68026266     31.45590433 -0.58E-10   0.15E-05   0.42E-06    0.40E-05   0.45E-05   QNRc2D    0.
 
       Convergence after 10 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                                -56.2091976718
      One-electron energy                             -99.6802626564
      Two-electron energy                              31.4559043307
      Nuclear repulsion energy                         12.0151606539
      Kinetic energy (interpolated)                    56.2664934394
      Virial theorem                                    0.9989817072
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000004244
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: a  
 
          Orbital        1         2         3         4         5         6         7         8         9        10
          Energy      -15.5376   -1.1439   -0.6370   -0.6370   -0.4287    0.1073    0.2771    0.2771    0.3334    0.3504
          Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
        1 H1    1s      0.0008   -0.2177    0.0000    0.4196   -0.1235   -0.5857    0.9202    0.0000    0.2795    0.0000
        2 H1    2s      0.0002    0.0308    0.0000   -0.0731    0.0112   -0.3932    0.2755    0.0000    0.0541    0.0000
        3 H1    2px    -0.0008    0.0377    0.0000   -0.0305    0.0178    0.0237   -0.1094    0.0000   -0.0906    0.0000
        4 H1    2py     0.0000    0.0000    0.0166    0.0000    0.0000    0.0000    0.0000    0.0646    0.0000    0.0433
        5 H1    2pz    -0.0002    0.0130    0.0000   -0.0165   -0.0298    0.0115   -0.0663    0.0000    0.0506    0.0000
        6 H2    1s      0.0008   -0.2177    0.3634   -0.2098   -0.1235   -0.5857   -0.4601    0.7969    0.2795   -2.4639
        7 H2    2s      0.0002    0.0308   -0.0633    0.0366    0.0112   -0.3932   -0.1378    0.2386    0.0541   -1.4849
        8 H2    2px     0.0004   -0.0189    0.0204    0.0048   -0.0089   -0.0118    0.0211    0.0753    0.0453    0.0042
        9 H2    2py    -0.0007    0.0327   -0.0187    0.0204    0.0154    0.0205    0.0753   -0.0659   -0.0784    0.0360
       10 H2    2pz    -0.0002    0.0130   -0.0143    0.0083   -0.0298    0.0115    0.0331   -0.0574    0.0506   -0.0030
       11 H3    1s      0.0008   -0.2177   -0.3634   -0.2098   -0.1235   -0.5857   -0.4601   -0.7969    0.2795    2.4639
       12 H3    2s      0.0002    0.0308    0.0633    0.0366    0.0112   -0.3932   -0.1378   -0.2386    0.0541    1.4849
       13 H3    2px     0.0004   -0.0189   -0.0204    0.0048   -0.0089   -0.0118    0.0211   -0.0753    0.0453   -0.0042
       14 H3    2py     0.0007   -0.0327   -0.0187   -0.0204   -0.0154   -0.0205   -0.0753   -0.0659    0.0784    0.0360
       15 H3    2pz    -0.0002    0.0130    0.0143    0.0083   -0.0298    0.0115    0.0332    0.0574    0.0506    0.0030
       16 N4    1s     -1.0005    0.0607    0.0000    0.0000    0.0279    0.1661    0.0000    0.0000   -0.0904    0.0000
       17 N4    2s     -0.0040   -0.5697    0.0000    0.0000    0.4065    1.2671    0.0000    0.0000   -0.6127    0.0000
       18 N4    3s     -0.0004    0.0946    0.0000    0.0000    0.0656    0.4839    0.0000    0.0000   -0.3015    0.0000
       19 N4    2px     0.0000    0.0000    0.0000    0.6209    0.0000    0.0000   -0.6548    0.0000    0.0000    0.0000
       20 N4    3px     0.0000    0.0000    0.0000   -0.0649    0.0000    0.0000   -1.3602    0.0000    0.0000    0.0000
       21 N4    2py     0.0000    0.0000    0.6209    0.0000    0.0000    0.0000    0.0000   -0.6548    0.0000    1.6724
       22 N4    3py     0.0000    0.0000   -0.0649    0.0000    0.0000    0.0000    0.0000   -1.3602    0.0000    1.3674
       23 N4    2pz    -0.0015   -0.0612    0.0000    0.0000   -0.8608    0.2692    0.0000    0.0000   -0.1603    0.0000
       24 N4    3pz     0.0005    0.0392    0.0000    0.0000   -0.0368    0.1594    0.0000    0.0000   -1.1119    0.0000
       25 N4    3d2-    0.0000    0.0000   -0.0247    0.0000    0.0000    0.0000    0.0000    0.0264    0.0000   -0.0033
       26 N4    3d1-    0.0000    0.0000    0.0356    0.0000    0.0000    0.0000    0.0000   -0.0359    0.0000    0.0205
       27 N4    3d0     0.0001    0.0018    0.0000    0.0000   -0.0201   -0.0151    0.0000    0.0000    0.0063    0.0000
       28 N4    3d1+    0.0000    0.0000    0.0000    0.0356    0.0000    0.0000   -0.0359    0.0000    0.0000    0.0000
       29 N4    3d2+    0.0000    0.0000    0.0000    0.0247    0.0000    0.0000   -0.0264    0.0000    0.0000    0.0000
 
          Orbital       11
          Energy        0.3504
          Occ. No.      0.0000
 
        1 H1    1s      2.8451
        2 H1    2s      1.7146
        3 H1    2px    -0.0335
        4 H1    2py     0.0000
        5 H1    2pz     0.0035
        6 H2    1s     -1.4225
        7 H2    2s     -0.8573
        8 H2    2px    -0.0409
        9 H2    2py    -0.0042
       10 H2    2pz    -0.0018
       11 H3    1s     -1.4225
       12 H3    2s     -0.8573
       13 H3    2px    -0.0409
       14 H3    2py     0.0042
       15 H3    2pz    -0.0018
       16 N4    1s      0.0000
       17 N4    2s      0.0000
       18 N4    3s      0.0000
       19 N4    2px    -1.6724
       20 N4    3px    -1.3674
       21 N4    2py     0.0000
       22 N4    3py     0.0000
       23 N4    2pz     0.0000
       24 N4    3pz     0.0000
       25 N4    3d2-    0.0000
       26 N4    3d1-    0.0000
       27 N4    3d0     0.0000
       28 N4    3d1+   -0.0205
       29 N4    3d2+   -0.0033
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      H2      H3      N4    
      1s     0.7851  0.7851  0.7851  2.0012
      2s     0.0376  0.0376  0.0376  1.2649
      2px    0.0366  0.0187  0.0187  1.1627
      2pz    0.0332  0.0332  0.0332  1.6892
      2py    0.0127  0.0306  0.0306  1.1627
      3s     0.0000  0.0000  0.0000 -0.0251
      3px    0.0000  0.0000  0.0000 -0.0097
      3pz    0.0000  0.0000  0.0000  0.0065
      3py    0.0000  0.0000  0.0000 -0.0097
      3d2+   0.0000  0.0000  0.0000  0.0089
      3d1+   0.0000  0.0000  0.0000  0.0117
      3d0    0.0000  0.0000  0.0000  0.0007
      3d1-   0.0000  0.0000  0.0000  0.0117
      3d2-   0.0000  0.0000  0.0000  0.0089
      Total  0.9051  0.9051  0.9051  7.2846
 
      N-E    0.0949  0.0949  0.0949 -0.2846
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 
      LoProp Charges per center                                                                                               
 

                   H1       H2       H3       N4    
      Nuclear      1.0000   1.0000   1.0000   7.0000
      Electronic  -0.7613  -0.7613  -0.7613  -7.7162
 
      Total        0.2387   0.2387   0.2387  -0.7162
 
      Natural Bond Order Analysis
      Based on LoProp computed density
      -------------------------------------------------------------------------------------
      Atom A  Atom B  Bond Order | Atom A  Atom B  Bond Order
        H1          N4            0.983  |   H2          N4          0.983
        H3          N4            0.983  |
      -------------------------------------------------------------------------------------
      NBO located      2.000 core electrons.
      NBO located      1.912 lone pair electrons.
      NBO located      5.899 electrons involved in    3 bonds.
      The remaining    0.189 electrons are to be considered as diffuse
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    1.5954           Total=    1.5954
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0639
                    XX=   -6.2507              XY=    0.0000              XZ=    0.0000              YY=   -6.2507
                    YZ=    0.0000              ZZ=   -9.4330
      In traceless form (Debye*Ang)
                    XX=    1.5912              XY=    0.0000              XZ=    0.0000              YY=    1.5912
                    YZ=    0.0000              ZZ=   -3.1823
--- Stop Module:  scf at Fri Oct  7 14:27:08 2016 /rc=0 ---
*** 
--- Start Module: rasscf at Fri Oct  7 14:27:09 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2000 MB of memory
                                              at 14:27:09 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
      Header of the ONEINT file:
      --------------------------
      Ammonia                                                                                                                 
      Integrals generated by seward 4.2.0  , Fri Oct  7 14:27:06 2016                                                         
 
 
      OrdInt status: non-squared
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   H1         0.94000   0.00000   0.36000
       2   H2        -0.47000   0.81406   0.36000
       3   H3        -0.47000  -0.81406   0.36000
       4   N4         0.00000   0.00000   0.00000
      --------------------------------------------
      Nuclear repulsion energy =   12.015161
 
 
 
      Wave function specifications:
         -----------------------------
 
      Number of closed shell electrons           2
      Number of electrons in active shells       8
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                1
      Number of active orbitals                  7
      Number of secondary orbitals              21
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
         -----------------------
 
      Symmetry species                           1
                                                 a
      Frozen orbitals                            0
      Inactive orbitals                          1
      Active orbitals                            7
      RAS1 orbitals                              0
      RAS2 orbitals                              7
      RAS3 orbitals                              0
      Secondary orbitals                        21
      Deleted orbitals                           0
      Number of basis functions                 29
 
      CI expansion specifications:
         ----------------------------
 
      Number of configuration state fnc.       490
      Number of determinants                   630
      Number of root(s) required                 1
      Root chosen for geometry opt.              1
      CI root used                               1
      highest root included in the CI            1
      max. size of the explicit Hamiltonian    200
 
      Optimization specifications:
         ----------------------------
 
      RASSCF algorithm: Conventional
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
      Orbitals from runfile: scf orbitals
      The MO-coefficients are taken from scf orbitals on runfile
 
      Total molecular charge    0.00
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            Wave function  control section                                            *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
                          RASSCF iterations: Energy and convergence statistics
                          ----------------------------------------------------
 
      Iter CI   SX   CI       RASSCF       Energy    max ROT   max BLB   max BLB  Level Ln srch  Step   QN    Time(min)
          iter iter root      energy       change     param    element    value    shift minimum  type update     CPU
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Large orbital rotation.                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      Molecular orbital   6 of symmetry 1 MO space 2  weight is    0.131812
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Large orbital rotation.                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      Molecular orbital   7 of symmetry 1 MO space 2  weight is    0.487978
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Large orbital rotation.                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      Molecular orbital   8 of symmetry 1 MO space 2  weight is    0.487978
        1   1   12    1   -56.21346392    0.00E+00  -0.68E+00*   5   9 1  0.35E-02*  0.00   0.00     SX     NO      0.00
        2   7   17    1   -56.26009802   -0.47E-01*  0.19E+00*   4  29 1  0.18E-01*  0.00   0.00     SX     NO      0.00
        3   4   14    1   -56.27286536   -0.13E-01*  0.91E-01    3  22 1  0.60E-02*  0.00   0.00     SX     NO      0.00
        4   4   12    1   -56.27611135   -0.32E-02*  0.47E-01    3  15 1  0.38E-02*  0.00   0.00     SX     NO      0.00
        5   4   12    1   -56.27710524   -0.99E-03*  0.48E-01    1   6 1 -0.33E-02*  0.00   2.28     LS    YES      0.00
        6   4   12    1   -56.27755358   -0.45E-03* -0.14E-01    1   6 1 -0.42E-02*  0.00   1.27     QN    YES      0.00
        7   4   10    1   -56.27761571   -0.62E-04* -0.61E-02    1   6 1 -0.19E-02*  0.00   1.45     LS    YES      0.00
        8   4   11    1   -56.27762235   -0.66E-05* -0.59E-02    1   6 1 -0.82E-03*  0.00   1.03     QN    YES      0.00
        9   4   11    1   -56.27762962   -0.73E-05* -0.37E-02    3  15 1 -0.23E-03*  0.00   1.64     LS    YES      0.00
       10   4   10    1   -56.27763096   -0.13E-05* -0.11E-02    1   6 1  0.57E-03*  0.00   1.01     QN    YES      0.00
       11   3   10    1   -56.27763150   -0.54E-06* -0.83E-03    1   6 1  0.18E-03*  0.00   1.79     LS    YES      0.00
       12   3    9    1   -56.27763163   -0.13E-06*  0.32E-03    1   6 1 -0.13E-03*  0.00   1.00     QN    YES      0.00
       13   3    9    1   -56.27763168   -0.43E-07*  0.40E-03    1   6 1 -0.65E-04   0.00   1.73     QN    YES      0.00
       14   3    7    1   -56.27763169   -0.15E-07* -0.16E-03    5   9 1 -0.15E-04   0.00   1.17     QN    YES      0.00
       15   2    7    1   -56.27763169   -0.20E-08  -0.11E-03    5   9 1 -0.82E-05   0.00   1.67     QN    YES      0.00
      Convergence after 15 iterations
       16   1    7    1   -56.27763169   -0.36E-09  -0.11E-03    1   6 1  0.89E-05   0.00   1.67     QN    YES      0.00
 
      ************************************************************************************************************************
                                                      Wave function printout:
                       occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down)
      ************************************************************************************************************************
 
      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.
 
      printout of CI-coefficients larger than  0.05 for root  1
      energy=     -56.277632
      conf/sym  1111111     Coeff  Weight
             1  2222000   0.98486 0.96995
            74  2202020  -0.06448 0.00416
            99  2ud20ud   0.05301 0.00281
           112  u2d2ud0   0.06423 0.00413
           145  2022002  -0.06448 0.00416
           157  ud22u0d  -0.06423 0.00413
           171  0222200  -0.05985 0.00358
 
      Natural orbitals and occupation numbers for root  1
      sym 1:   1.981004   1.979589   1.979589   1.998908   0.021326   0.019791   0.019791
 
      ************************************************************************************************************************
      *                                                                                                                      *
      *                                                    Final results                                                    *
      *                                                                                                                      *
      ************************************************************************************************************************
 
 
      Wave function specifications:
      -----------------------------
 
      Number of closed shell electrons           2
      Number of electrons in active shells       8
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                1
      Number of active orbitals                  7
      Number of secondary orbitals              21
      Spin quantum number                      0.0
      State symmetry                             1
 
 
      Orbital specifications:
      -----------------------
 
      Symmetry species                           1
                                                 a
      Frozen orbitals                            0
      Inactive orbitals                          1
      Active orbitals                            7
      RAS1 orbitals                              0
      RAS2 orbitals                              7
      RAS3 orbitals                              0
      Secondary orbitals                        21
      Deleted orbitals                           0
      Number of basis functions                 29
 
 
      CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.       490
      Number of determinants                   630
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1
 
 
      Final optimization conditions:
      ------------------------------
 
      Average CI energy                             -56.27763169
      RASSCF energy for state  1                    -56.27763169
      Super-CI energy                                 0.00000000
      RASSCF energy change                            0.00000000
      Max change in MO coefficients              -0.875E-04
      Max non-diagonal density matrix element    -0.105E-03
      Maximum BLB matrix element                  0.891E-05
      (orbital pair   1,   6 in symmetry   1)
      Norm of electronic gradient            0.126E-04
 
 
      Final state energy(ies):
      ------------------------
 
      RASSCF root number  1 Total energy =        -56.27763169
 
 
      Molecular orbitals:
         -------------------
 
      Pseudonatural active orbitals and approximate occupation numbers
 
 
 
 
      Molecular orbitals for symmetry species 1: a  
 
 
      Orbital            1         2         3         4         5         6         7         8
      Energy      -15.4020    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
      Occ. No.      2.0000    1.9810    1.9796    1.9796    1.9989    0.0213    0.0198    0.0198
 
    1 H1    1s      0.0047   -0.2528    0.0000    0.4196    0.0356   -0.5891   -1.1564    0.0000
    2 H1    2s     -0.0010    0.0295    0.0000   -0.0724   -0.0118    0.0984    0.0515    0.0000
    3 H1    2px    -0.0018    0.0363    0.0000   -0.0242   -0.0101    0.0648    0.0589    0.0000
    4 H1    2py     0.0000    0.0000    0.0147    0.0000    0.0000    0.0000    0.0000   -0.0848
    5 H1    2pz    -0.0031   -0.0093    0.0000   -0.0128   -0.0309   -0.0757    0.0125    0.0000
    6 H2    1s      0.0047   -0.2528    0.3634   -0.2098    0.0356   -0.5891    0.5782   -1.0015
    7 H2    2s     -0.0010    0.0295   -0.0627    0.0362   -0.0118    0.0984   -0.0258    0.0446
    8 H2    2px     0.0009   -0.0181    0.0168    0.0050    0.0051   -0.0324   -0.0489   -0.0622
    9 H2    2py    -0.0016    0.0314   -0.0145    0.0168   -0.0088    0.0561   -0.0622    0.0230
   10 H2    2pz    -0.0031   -0.0093   -0.0111    0.0064   -0.0309   -0.0757   -0.0062    0.0108
   11 H3    1s      0.0047   -0.2528   -0.3634   -0.2098    0.0356   -0.5891    0.5782    1.0015
   12 H3    2s     -0.0010    0.0295    0.0627    0.0362   -0.0118    0.0984   -0.0258   -0.0446
   13 H3    2px     0.0009   -0.0181   -0.0168    0.0050    0.0051   -0.0324   -0.0489    0.0622
   14 H3    2py     0.0016   -0.0314   -0.0145   -0.0168    0.0088   -0.0561    0.0622    0.0230
   15 H3    2pz    -0.0031   -0.0093    0.0111    0.0064   -0.0309   -0.0757   -0.0062   -0.0108
   16 N4    1s     -0.9978    0.0618    0.0000    0.0000    0.0772    0.1280    0.0000    0.0000
   17 N4    2s      0.0595   -0.1843    0.0000    0.0000    0.6793    1.0613    0.0000    0.0000
   18 N4    3s     -0.0011    0.1207    0.0000    0.0000   -0.0052   -0.1455    0.0000    0.0000
   19 N4    2px     0.0000    0.0000    0.0000    0.6229    0.0000    0.0000    1.1390    0.0000
   20 N4    3px     0.0000    0.0000    0.0000   -0.0705    0.0000    0.0000   -0.2089    0.0000
   21 N4    2py     0.0000    0.0000    0.6229    0.0000    0.0000    0.0000    0.0000    1.1390
   22 N4    3py     0.0000    0.0000   -0.0705    0.0000    0.0000    0.0000    0.0000   -0.2089
   23 N4    2pz    -0.0583   -0.5855    0.0000    0.0000   -0.6276    0.6016    0.0000    0.0000
   24 N4    3pz    -0.0044    0.0095    0.0000    0.0000   -0.0520   -0.3058    0.0000    0.0000
   25 N4    3d2-    0.0000    0.0000   -0.0258    0.0000    0.0000    0.0000    0.0000   -0.0851
   26 N4    3d1-    0.0000    0.0000    0.0376    0.0000    0.0000    0.0000    0.0000    0.1295
   27 N4    3d0    -0.0015   -0.0114    0.0000    0.0000   -0.0170    0.0254    0.0000    0.0000
   28 N4    3d1+    0.0000    0.0000    0.0000    0.0376    0.0000    0.0000    0.1295    0.0000
   29 N4    3d2+    0.0000    0.0000    0.0000    0.0258    0.0000    0.0000    0.0851    0.0000

      Von Neumann Entropy (Root  1) =  0.24537
 

      Mulliken population Analysis for root number: 1
      -----------------------------------------------
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             H1      H2      H3      N4    
      1s     0.7950  0.7950  0.7950  2.0012
      2s     0.0364  0.0364  0.0364  1.2719
      2px    0.0320  0.0162  0.0162  1.1594
      2pz    0.0324  0.0324  0.0324  1.6754
      2py    0.0110  0.0267  0.0267  1.1594
      3s     0.0000  0.0000  0.0000 -0.0250
      3px    0.0000  0.0000  0.0000 -0.0073
      3pz    0.0000  0.0000  0.0000  0.0095
      3py    0.0000  0.0000  0.0000 -0.0073
      3d2+   0.0000  0.0000  0.0000  0.0089
      3d1+   0.0000  0.0000  0.0000  0.0119
      3d0    0.0000  0.0000  0.0000  0.0007
      3d1-   0.0000  0.0000  0.0000  0.0119
      3d2-   0.0000  0.0000  0.0000  0.0089
      Total  0.9068  0.9068  0.9068  7.2796
 
      N-E    0.0932  0.0932  0.0932 -0.2796
 
      Total electronic charge=   10.000000
 
      Total            charge=    0.000000
 

      Expectation values of various properties for root number:  1
      -----------------------------------------------------------
 
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    1.4914           Total=    1.4914
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0639
                    XX=   -6.3313              XY=    0.0000              XZ=    0.0000              YY=   -6.3313
                    YZ=    0.0000              ZZ=   -9.4439
      In traceless form (Debye*Ang)
                    XX=    1.5563              XY=    0.0000              XZ=    0.0000              YY=    1.5563
                    YZ=    0.0000              ZZ=   -3.1127

      LoProp population Analysis for root number:  1
      -----------------------------------------------
 
 
      LoProp Charges per center                                                                                               
 

                   H1       H2       H3       N4    
      Nuclear      1.0000   1.0000   1.0000   7.0000
      Electronic  -0.7722  -0.7722  -0.7722  -7.6833
 
      Total        0.2278   0.2278   0.2278  -0.6833
 
      Natural Bond Order Analysis for root number:  1
      Based on LoProp computed density
      -------------------------------------------------------------------------------------
      Atom A  Atom B  Bond Order | Atom A  Atom B  Bond Order
        H1          N4            0.974  |   H2          N4          0.974
        H3          N4            0.974  |
      -------------------------------------------------------------------------------------
      NBO located      2.000 core electrons.
      NBO located      1.911 lone pair electrons.
      NBO located      5.846 electrons involved in    3 bonds.
      The remaining    0.243 electrons are to be considered as diffuse
 
      Average orbitals are written to the RASORB           file
      Natural orbitals for root   1 are written to the RASORB.1         file
      Spin density orbitals for root   1 are written to the SPDORB.1         file
 
--- Stop Module:  rasscf at Fri Oct  7 14:27:10 2016 /rc=0 ---
*** 
--- Start Module: loprop at Fri Oct  7 14:27:11 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module LoProp with 2000 MB of memory
                                              at 14:27:12 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
  No dynamic properties will be computed.
 
  Expansion centers of the domains are for the
   atomic domains: the atom center
   bond domains  : the center of the bond
 
 Multipole moments will be processed up to order  2
 
 
 **********************************************************************************
 *                                                                                *
 *                            The Localized properties                            *
 *                                                                                *
 **********************************************************************************
 
 
 
 ====================
 ATOMIC DOMAIN: H1    
 ====================
 Domain center:  :  1.77634256  0.00000000  0.68030140 / bohr
 Expansion center:  1.77634256  0.00000000  0.68030140 / bohr
 Total charge    :  0.22776737
 
 Electronic multipole moments:
Electronic Charge
 -0.77223263
 
Electronic Dipole
 -0.10380536  0.00000000 -0.04703127
... with nuclear contribution
 -0.10380536  0.00000000 -0.04703127
 
Electronic Quadrupole
 -0.50892386  0.00000000 -0.02153746 -0.46418910  0.00000000 -0.47967624
... with nuclear contribution
 -0.50892386  0.00000000 -0.02153746 -0.46418910  0.00000000 -0.47967624
 
 
Dipole magnitude:  0.11396268
 
 
 
 ====================
 ATOMIC DOMAIN: H2    
 ====================
 Domain center:  : -0.88817128  1.53835801  0.68030140 / bohr
 Expansion center: -0.88817128  1.53835801  0.68030140 / bohr
 Total charge    :  0.22776735
 
 Electronic multipole moments:
Electronic Charge
 -0.77223265
 
Electronic Dipole
  0.05190267 -0.08989807 -0.04703126
... with nuclear contribution
  0.05190267 -0.08989807 -0.04703126
 
Electronic Quadrupole
 -0.47537281  0.01937071  0.01076872 -0.49774018 -0.01865198 -0.47967626
... with nuclear contribution
 -0.47537281  0.01937071  0.01076872 -0.49774018 -0.01865198 -0.47967626
 
 
Dipole magnitude:  0.11396267
 
 
 
 ====================
 ATOMIC DOMAIN: H3    
 ====================
 Domain center:  : -0.88817128 -1.53835801  0.68030140 / bohr
 Expansion center: -0.88817128 -1.53835801  0.68030140 / bohr
 Total charge    :  0.22776735
 
 Electronic multipole moments:
Electronic Charge
 -0.77223265
 
Electronic Dipole
  0.05190267  0.08989807 -0.04703126
... with nuclear contribution
  0.05190267  0.08989807 -0.04703126
 
Electronic Quadrupole
 -0.47537281 -0.01937071  0.01076872 -0.49774018  0.01865198 -0.47967626
... with nuclear contribution
 -0.47537281 -0.01937071  0.01076872 -0.49774018  0.01865198 -0.47967626
 
 
Dipole magnitude:  0.11396267
 
 
 
 =========================
 BOND DOMAIN: N4    ,H1    
 =========================
 Domain center:  :  0.88817128  0.00000000  0.34015070 / bohr
 Expansion center:  0.88817128  0.00000000  0.34015070 / bohr
 Total charge    :  0.00000000
 
 Electronic multipole moments:
Electronic Charge
  0.00000000
 
Electronic Dipole
 -0.25404076  0.00000000 -0.10144254
 
Electronic Quadrupole
  0.55210441  0.00000000  0.26855177 -0.12018311  0.00000000 -0.00619076
 
 
Dipole magnitude:  0.27354579
 
 
 
 =========================
 BOND DOMAIN: N4    ,H2    
 =========================
 Domain center:  : -0.44408564  0.76917900  0.34015070 / bohr
 Expansion center: -0.44408564  0.76917900  0.34015070 / bohr
 Total charge    :  0.00000000
 
 Electronic multipole moments:
Electronic Charge
  0.00000000
 
Electronic Dipole
  0.12702037 -0.22000572 -0.10144255
 
Electronic Quadrupole
  0.04788870 -0.29110904 -0.13427587  0.38403259  0.23257266 -0.00619081
 
 
Dipole magnitude:  0.27354576
 
 
 
 =========================
 BOND DOMAIN: N4    ,H3    
 =========================
 Domain center:  : -0.44408564 -0.76917900  0.34015070 / bohr
 Expansion center: -0.44408564 -0.76917900  0.34015070 / bohr
 Total charge    :  0.00000000
 
 Electronic multipole moments:
Electronic Charge
  0.00000000
 
Electronic Dipole
  0.12702037  0.22000572 -0.10144255
 
Electronic Quadrupole
  0.04788870  0.29110904 -0.13427587  0.38403259 -0.23257266 -0.00619081
 
 
Dipole magnitude:  0.27354576
 
 
 
 ====================
 ATOMIC DOMAIN: N4    
 ====================
 Domain center:  :  0.00000000  0.00000000  0.00000000 / bohr
 Expansion center:  0.00000000  0.00000000  0.00000000 / bohr
 Total charge    : -0.68330207
 
 Electronic multipole moments:
Electronic Charge
 -7.68330207
 
Electronic Dipole
  0.00000002  0.00000000  0.56731612
... with nuclear contribution
  0.00000002  0.00000000  0.56731612
 
Electronic Quadrupole
 -3.74332019  0.00000000  0.00000005 -3.74332017  0.00000000 -5.33919050
... with nuclear contribution
 -3.74332019  0.00000000  0.00000005 -3.74332017  0.00000000 -5.33919050
 
 
Dipole magnitude:  0.56731612
 
 
 
 
 **********************************************************************************
 *                                                                                *
 *                        The Molecular Multipole Moments                         *
 *                                                                                *
 **********************************************************************************
 Expansion center:  0.00000000  0.00000000  0.20409042 / bohr
 
 
 
l=0
 
xyz    Nuclear        Electronic     Molecular   
 
000     10.00000000    -10.00000000      0.00000000
 
l=1
 
xyz    Nuclear        Electronic     Molecular   
 
100      0.00000000      0.00000000      0.00000000
010      0.00000000      0.00000000      0.00000000
001      0.00000000      0.58674605      0.58674605
 
l=2
 
xyz    Nuclear        Electronic     Molecular   
 
200      4.73308932     -9.44023060     -4.70714128
110      0.00000000      0.00000000      0.00000000
101      0.00000000      0.00000006      0.00000006
020      4.73309072     -9.44023151     -4.70714079
011      0.00000000      0.00000000      0.00000000
002      0.97190100     -8.09095925     -7.11905825
 
 **********************************************************************************
 *                                                                                *
 *       Errors introduced by zeroing multipole moments greater than l =  1       *
 *                                                                                *
 **********************************************************************************
 
l=2
 
  m     Original       New            Error            Percent
 
 -2      0.00000000      0.00000000      0.00000000      0.00
 -1      0.00000000      0.00000000      0.00000000      0.00
  0     -1.39252105     -0.09828422     -1.29423683     92.94
  1      0.00000006     -0.00000001      0.00000007    118.04
  2     -0.00000025     -0.00000010     -0.00000015     59.03
 
Root mean square =       0.57880031
 
 **********************************************************************************
 *                                                                                *
 *       Errors introduced by zeroing multipole moments greater than l =  0       *
 *                                                                                *
 **********************************************************************************
 
l=1
 
  m     Original       New            Error            Percent
 
 -1      0.00000000      0.00000000      0.00000000      0.00
  0      0.58674605      0.46485136      0.12189469     20.77
  1      0.00000000      0.00000002     -0.00000002    ******
 
Root mean square =       0.07037593
 
l=2
 
  m     Original       New            Error            Percent
 
 -2      0.00000000      0.00000000      0.00000000      0.00
 -1      0.00000000      0.00000000      0.00000000      0.00
  0     -1.39252105     -0.54937637     -0.84314468     60.55
  1      0.00000006      0.00000001      0.00000005     81.34
  2     -0.00000025     -0.00000014     -0.00000011     43.63
 
Root mean square =       0.37706576
--- Stop Module:  loprop at Fri Oct  7 14:27:12 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:27:13 2016 /rc=0 ---
--- Module auto spent 8 seconds