mayer¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | Orca log |
| id | mayer |
| name | Mayer Population Analysis |
| pattern | \s*\*{10,}\s*$\s*\*\s*MAYER\sPOPULATION\sANALYSIS\s*\*\s* |
| endPattern | \s*B\(.*$\s* |
| endOffset | 1 |
| repeat | * |
| xml:base | job/mayer/mayertop.xml |
Comment
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 O 8.3525 8.0000 -0.3525 2.0614 2.0614 -0.0000
1 O 8.3382 8.0000 -0.3382 2.0818 2.0818 -0.0000
2 H 0.8188 1.0000 0.1812 1.0053 1.0053 -0.0000
3 H 0.8463 1.0000 0.1537 1.0862 1.0862 -0.0000
4 H 0.8436 1.0000 0.1564 1.0818 1.0818 -0.0000
5 H 0.8262 1.0000 0.1738 1.0092 1.0092 -0.0000
6 O 8.4386 8.0000 -0.4386 2.0887 2.0887 -0.0000
7 C 5.9033 6.0000 0.0967 4.1112 4.1112 -0.0000
8 C 6.0073 6.0000 -0.0073 4.0178 4.0178 -0.0000
9 C 6.0494 6.0000 -0.0494 4.0104 4.0104 -0.0000
10 H 0.9928 1.0000 0.0072 0.9727 0.9727 -0.0000
11 H 0.9876 1.0000 0.0124 0.9993 0.9993 -0.0000
12 H 0.9849 1.0000 0.0151 1.0076 1.0076 -0.0000
13 H 0.9719 1.0000 0.0281 0.9921 0.9921 -0.0000
14 H 0.9655 1.0000 0.0345 0.9834 0.9834 0.0000
15 H 1.0016 1.0000 -0.0016 1.0579 1.0579 -0.0000
16 O 8.2811 8.0000 -0.2811 2.2519 2.2519 -0.0000
17 N 7.2199 7.0000 -0.2199 3.4766 3.4766 -0.0000
18 N 7.0383 7.0000 -0.0383 3.3061 3.3061 -0.0000
19 C 5.9823 6.0000 0.0177 3.9570 3.9570 -0.0000
20 C 6.1486 6.0000 -0.1486 3.9691 3.9691 -0.0000
21 C 5.9098 6.0000 0.0902 3.9375 3.9375 -0.0000
22 C 5.8671 6.0000 0.1329 3.8708 3.8708 -0.0000
23 C 6.0418 6.0000 -0.0418 4.1091 4.1091 -0.0000
24 C 5.9888 6.0000 0.0112 4.0715 4.0715 -0.0000
25 C 5.9943 6.0000 0.0057 3.8344 3.8344 -0.0000
26 C 5.9954 6.0000 0.0046 4.4228 4.4228 -0.0000
27 H 0.9569 1.0000 0.0431 0.9976 0.9976 -0.0000
28 H 0.9524 1.0000 0.0476 0.9843 0.9843 -0.0000
29 H 0.9694 1.0000 0.0306 0.9981 0.9981 0.0000
30 H 0.9683 1.0000 0.0317 1.0205 1.0205 -0.0000
31 H 0.9333 1.0000 0.0667 1.0034 1.0034 -0.0000
32 H 0.9410 1.0000 0.0590 0.9841 0.9841 -0.0000
33 H 0.9883 1.0000 0.0117 1.1294 1.1294 -0.0000
34 H 0.9605 1.0000 0.0395 0.9849 0.9849 -0.0000
35 H 0.9491 1.0000 0.0509 0.9814 0.9814 -0.0000
36 H 0.9546 1.0000 0.0454 0.9771 0.9771 -0.0000
37 H 0.9590 1.0000 0.0410 1.0101 1.0101 -0.0000
38 H 0.9250 1.0000 0.0750 0.9930 0.9930 -0.0000
39 H 0.8629 1.0000 0.1371 1.0500 1.0500 -0.0000
40 H 0.8835 1.0000 0.1165 1.1064 1.1064 -0.0000
Mayer bond orders larger than 0.1
B( 0-O , 2-H ) : 0.9898 B( 0-O , 3-H ) : 0.9071 B( 1-O , 4-H ) : 0.8801
B( 1-O , 5-H ) : 0.9839 B( 1-O , 33-H ) : 0.1848 B( 3-H , 6-O ) : 0.1409
B( 4-H , 6-O ) : 0.1800 B( 6-O , 7-C ) : 1.3907 B( 6-O , 40-H ) : 0.1566
B( 7-C , 8-C ) : 1.0247 B( 7-C , 10-H ) : 0.8911 B( 7-C , 20-C ) : 0.5980
B( 8-C , 9-C ) : 1.1090 B( 8-C , 11-H ) : 0.9202 B( 8-C , 12-H ) : 0.9273
B( 9-C , 13-H ) : 0.9649 B( 9-C , 14-H ) : 0.9589 B( 9-C , 15-H ) : 0.9474
B( 16-O , 18-N ) : 0.1147 B( 16-O , 26-C ) : 2.0236 B( 17-N , 21-C ) : 1.4568
B( 17-N , 22-C ) : 0.9096 B( 17-N , 25-C ) : 0.9178 B( 18-N , 26-C ) : 1.3955
B( 18-N , 39-H ) : 0.9143 B( 18-N , 40-H ) : 0.8496 B( 19-C , 20-C ) : 1.0614
B( 19-C , 27-H ) : 0.9549 B( 19-C , 28-H ) : 0.9496 B( 19-C , 29-H ) : 0.9517
B( 20-C , 21-C ) : 1.2532 B( 20-C , 30-H ) : 0.9059 B( 21-C , 31-H ) : 0.9486
B( 22-C , 23-C ) : 1.0878 B( 22-C , 32-H ) : 0.9320 B( 22-C , 33-H ) : 0.8878
B( 23-C , 24-C ) : 1.0882 B( 23-C , 34-H ) : 0.9322 B( 23-C , 35-H ) : 0.9356
B( 24-C , 25-C ) : 1.0522 B( 24-C , 36-H ) : 0.9353 B( 24-C , 37-H ) : 0.9328
B( 25-C , 26-C ) : 0.8818 B( 25-C , 38-H ) : 0.8971
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Template definition
<templateList> <xi:include href="mayer/mayer.xml" /> <xi:include href="mayer/bonds.xml" />
</templateList>