CCL:G: Understading the nature of molecular orbital (non bonding or
sigma)
- From: Neus Aguilera <neusaguilera**yahoo.com>
- Subject: CCL:G: Understading the nature of molecular orbital (non
bonding or sigma)
- Date: Thu, 5 Jan 2017 09:32:49 +0000
Dear Utpal,
I would consider relaunching the calculations with some extra keywords to be
able to use a molecular orbital visualizer, as MOLDEN
#P gfinput gfprint IOP(6/7=1)
(source:http://www.cmbi.ru.nl/molden/gauss.html <http://www.cmbi.ru.nl/molden/gauss.html>;)
Then you will be able to open the .out with MOLDEN.
Please let me know if this worked for you,
Have a nice day,
Neus Aguilera-Porta
> El 4 gen 2017, a les 11:47, Utpal Sarkar utpalchemiitkgp]~[gmail.com
<owner-chemistry++ccl.net> va escriure:
>
>
> Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp(0)gmail.com]
> Dear Gaussian users,
>
> I am trying to identify the molecular orbital transition for a particular
peak of UV visible spectrum from Gaussian output. My question is how can I
recognize weather a particular orbital is non bonding n orbital or sigma
orbital?
>
> In my case, I have found for a particular peak at 237.93 nm with oscillator
strength f=0.1806 and the responsible transitions are
>
> 41 -> 44 0.32998
> 41 -> 46 0.16625
> 42 -> 45 -0.21871
> 42 -> 47 0.19689
> 42 -> 48 0.29232
> 42 -> 50 -0.22757
> 42 -> 52 -0.14040
> 43 -> 46 -0.12852
> 43 -> 49 0.27673
>
>
> Now I want to identify weather orbital number 42 is sigma or nonbonding n
orbital.
>
>
> The coefficients of orbital number 42 is given below :
>
>
> 41 42 43 44 45
> O O O V V
>
> Eigenvalues -- -0.27285 -0.24084 -0.23213 -0.05116 -0.04261
>
> 1 1 C 1S 0.00000 -0.00420 0.00000 0.00001 -0.00829
> 2 2S 0.00000 -0.00653 0.00000 0.00002 -0.01337
> 3 2PX 0.00000 -0.02012 -0.00001 0.00001 0.00289
> 4 2PY -0.00001 -0.00168 0.00000 -0.00002 0.01821
> 5 2PZ -0.13793 0.00001 0.02323 0.08393 0.00016
>
> 6 3S -0.00001 0.01777 0.00001 -0.00006 0.04398
> 7 3PX 0.00000 -0.02621 0.00000 0.00002 -0.00073
>
> 8 3PY -0.00001 -0.00037 0.00000 -0.00002 0.02348
> 9 3PZ -0.21271 0.00002 0.03355 0.12668 0.00024
>
> 10 4S 0.00001 0.04010 0.00010 -0.00041 0.13704
> 11 4PX -0.00001 -0.03987 -0.00012 -0.00001 -0.00228
> 12 4PY -0.00003 0.00962 0.00003 0.00003 0.06605
> 13 4PZ -0.20444 0.00003 0.04608 0.20909 0.00040
>
> 14 5S 0.00115 -0.35581 0.00042 0.00562 -2.59840
> 15 5PX -0.00036 0.37640 -0.00053 0.00004 -0.46640
>
> 16 5PY -0.00011 0.03293 0.00005 -0.00263 1.81287
> 17 5PZ -0.00891 0.00007 -0.01617 0.11613 0.00054
> 18 6D 0 0.00000 0.00022 0.00000 0.00000 -0.00167
> 19 6D+1 -0.00349 0.00000 -0.01518 -0.01160 -0.00002
> 20 6D-1 0.00841 0.00000 -0.00111 0.00349 0.00001
> 21 6D+2 0.00000 -0.00233 0.00000 0.00000 0.00518
> 22 6D-2 0.00000 0.00204 0.00000 0.00000 0.00069
> 23 2 C 1S 0.00000 0.00418 0.00000 0.00002 -0.00937
> 24 2S 0.00000 0.00682 0.00000 0.00003 -0.01539
> 25 2PX 0.00001 0.02532 0.00000 0.00003 -0.01284
> 26 2PY -0.00001 -0.00688 0.00001 -0.00001 0.00125
> 27 2PZ -0.03567 0.00001 0.08391 0.01761 -0.00001
> 28 3S -0.00002 -0.01999 0.00000 -0.00010 0.05218
> 29 3PX 0.00002 0.04132 0.00001 0.00005 -0.02390
> 30 3PY -0.00001 -0.00767 0.00002 -0.00002 0.00704
> 31 3PZ -0.05659 0.00002 0.13408 0.02588 -0.00002
> 32 4S -0.00002 -0.03998 -0.00006 -0.00023 0.17293
> 33 4PX -0.00002 0.05482 -0.00005 0.00033 -0.09711
> 34 4PY 0.00000 -0.07317 -0.00016 0.00003 -0.07289
> 35 4PZ -0.03986 0.00001 0.12373 0.02282 -0.00003
>
> 36 5S -0.00032 -0.11569 -0.00081 -0.01228 6.78260
>
> 37 5PX -0.00042 0.05717 -0.00013 0.00494 -1.60116
>
> 38 5PY -0.00059 0.44119 -0.00063 -0.00072 -1.24950
>
> 39 5PZ -0.02588 -0.00006 0.04361 0.17297 -0.00036
> 40 6D 0 0.00000 0.00018 0.00000 0.00001 -0.00208
> 41 6D+1 -0.02147 0.00000 0.00844 0.01814 0.00003
> 42 6D-1 -0.00727 0.00000 -0.01096 0.00789 0.00002
> 43 6D+2 -0.00001 0.00459 0.00000 -0.00001 0.00141
> 44 6D-2 0.00000 0.00783 0.00000 0.00000 0.00323
> 45 3 C 1S 0.00000 -0.00250 0.00001 0.00000 -0.00307
> 46 2S -0.00001 -0.00394 0.00001 0.00001 -0.00527
> 47 2PX 0.00000 -0.02120 0.00002 0.00000 -0.00284
> 48 2PY 0.00001 -0.00889 -0.00001 0.00001 -0.00383
> 49 2PZ 0.04067 0.00002 0.07965 -0.05872 -0.00012
> 50 3S 0.00002 0.00920 -0.00002 -0.00003 0.02598
> 51 3PX -0.00001 -0.03375 0.00006 0.00000 -0.00496
> 52 3PY 0.00002 -0.01359 -0.00002 0.00002 -0.00541
> 53 3PZ 0.06382 0.00003 0.12680 -0.09881 -0.00020
> 54 4S 0.00020 0.01844 -0.00050 0.00003 -0.00626
>
> 55 4PX 0.00001 -0.10072 0.00008 -0.00023 0.03817
>
> 56 4PY -0.00005 -0.02876 -0.00003 0.00013 -0.11338
> 57 4PZ 0.06310 0.00004 0.13146 -0.10786 -0.00029
>
> 58 5S -0.00091 1.35401 -0.00060 -0.00343 1.95224
>
> 59 5PX 0.00011 -0.07907 -0.00052 -0.01066 4.45406
>
> 60 5PY -0.00021 0.25218 -0.00015 0.00362 -2.43405
>
> 61 5PZ 0.02754 0.00003 -0.00041 -0.30749 -0.00068
> 62 6D 0 0.00000 -0.00126 0.00000 0.00001 -0.00313
> 63 6D+1 0.02091 0.00000 0.01506 0.02310 0.00003
> 64 6D-1 -0.00972 0.00000 0.00984 0.00010 -0.00001
> 65 6D+2 0.00001 0.00092 0.00000 0.00001 -0.00749
> 66 6D-2 0.00000 0.00700 -0.00001 0.00000 -0.00141
> 67 4 C 1S 0.00000 0.00209 0.00000 0.00002 -0.01205
> 68 2S 0.00000 0.00332 -0.00001 0.00003 -0.01967
> 69 2PX 0.00000 0.01269 -0.00001 0.00001 -0.00401
> 70 2PY -0.00001 -0.00223 0.00001 0.00002 -0.02944
> 71 2PZ 0.13807 -0.00001 0.03273 0.09279 0.00016
> 72 3S -0.00001 -0.01048 0.00002 -0.00011 0.07052
> 73 3PX 0.00001 0.01699 -0.00002 0.00003 -0.00983
> 74 3PY -0.00002 -0.00209 0.00001 0.00002 -0.03833
> 75 3PZ 0.21444 -0.00001 0.04852 0.14133 0.00025
> 76 4S -0.00007 0.03587 0.00010 0.00012 0.02042
> 77 4PX 0.00005 0.01075 -0.00004 -0.00013 0.06745
> 78 4PY -0.00002 0.03088 0.00003 0.00014 -0.08716
>
> 79 4PZ 0.19966 -0.00001 0.05466 0.21749 0.00040
>
> 80 5S 0.00048 0.24000 0.00046 0.01370 -6.29902
> 81 5PX 0.00014 0.15294 0.00022 -0.00038 0.95984
>
> 82 5PY 0.00016 0.03045 -0.00005 0.00288 -2.02375
> 83 5PZ 0.02481 -0.00001 0.02389 0.30485 0.00041
> 84 6D 0 0.00000 -0.00014 0.00000 0.00000 -0.00113
> 85 6D+1 0.00307 0.00000 -0.01335 0.00485 0.00001
> 86 6D-1 0.00725 0.00000 0.00326 -0.00480 -0.00001
> 87 6D+2 0.00000 0.00252 0.00000 0.00000 0.00556
> 88 6D-2 0.00000 0.00085 0.00000 0.00000 -0.00282
> 89 5 C 1S 0.00000 -0.00128 0.00000 0.00000 -0.00810
> 90 2S 0.00000 -0.00204 0.00000 0.00001 -0.01317
> 91 2PX 0.00000 -0.00832 0.00001 -0.00002 0.02313
> 92 2PY 0.00000 -0.00240 0.00001 0.00000 -0.01084
> 93 2PZ 0.06902 -0.00002 -0.06649 -0.02215 -0.00004
> 94 3S -0.00001 0.00606 0.00000 -0.00002 0.04591
> 95 3PX 0.00000 -0.01115 0.00001 -0.00003 0.03168
> 96 3PY -0.00001 -0.00283 0.00001 0.00001 -0.01523
> 97 3PZ 0.10653 -0.00003 -0.10344 -0.03512 -0.00007
> 98 4S 0.00000 -0.01037 -0.00002 -0.00007 0.04618
> 99 4PX 0.00000 0.00126 0.00003 -0.00004 0.05818
> 100 4PY 0.00002 -0.00822 0.00000 -0.00002 -0.01083
> 101 4PZ 0.09937 -0.00003 -0.10252 -0.04632 -0.00010
>
> 102 5S -0.00035 -0.82701 0.00051 0.00144 0.52163
> 103 5PX 0.00017 0.10769 0.00005 -0.00063 0.66730
>
> 104 5PY 0.00005 -0.08692 0.00039 0.00162 -0.24277
> 105 5PZ 0.01608 0.00001 -0.03265 -0.08881 -0.00014
> 106 6D 0 0.00000 -0.00007 0.00000 0.00000 -0.00241
> 107 6D+1 -0.01473 0.00000 -0.00471 -0.01392 -0.00002
> 108 6D-1 -0.01513 0.00000 -0.00919 -0.01697 -0.00003
> 109 6D+2 0.00000 -0.00040 0.00000 0.00000 -0.00226
> 110 6D-2 0.00000 0.00182 0.00000 -0.00001 0.00809
> 111 6 C 1S 0.00000 0.00206 0.00000 0.00001 -0.00756
> 112 2S 0.00000 0.00328 0.00000 0.00001 -0.01224
> 113 2PX 0.00000 0.01042 0.00000 -0.00002 0.01938
> 114 2PY 0.00000 -0.00458 0.00000 0.00000 0.00515
> 115 2PZ -0.08000 -0.00001 -0.07284 -0.07944 -0.00013
> 116 3S 0.00000 -0.00969 -0.00001 -0.00003 0.04258
> 117 3PX 0.00000 0.01483 0.00000 -0.00003 0.02922
> 118 3PY 0.00001 -0.00640 0.00000 0.00001 0.00699
> 119 3PZ -0.12304 -0.00001 -0.11316 -0.12197 -0.00020
> 120 4S -0.00002 0.00460 0.00005 0.00008 0.05411
> 121 4PX 0.00001 0.00771 -0.00002 -0.00004 0.01724
> 122 4PY 0.00001 -0.00624 0.00003 0.00001 0.01256
> 123 4PZ -0.11495 -0.00001 -0.11594 -0.18994 -0.00033
>
> 124 5S -0.00009 0.16872 -0.00011 -0.00994 4.64091
> 125 5PX 0.00005 -0.06078 -0.00020 0.00194 -0.77473
>
> 126 5PY 0.00014 -0.25334 0.00036 0.00074 0.22739
>
> 127 5PZ -0.02468 -0.00005 -0.01066 -0.15953 -0.00042
> 128 6D 0 0.00000 0.00004 0.00000 0.00000 -0.00184
> 129 6D+1 0.01185 0.00000 -0.00198 -0.01019 -0.00002
> 130 6D-1 -0.01584 0.00000 0.00844 0.00961 0.00002
> 131 6D+2 0.00000 0.00150 0.00000 0.00000 -0.00427
> 132 6D-2 0.00000 0.00180 0.00000 0.00001 -0.00663
> 133 7 H 1S 0.00000 0.00276 0.00000 -0.00001 -0.00016
> 134 2S 0.00000 0.00033 -0.00002 -0.00001 -0.01090
> 135 3S 0.00001 -0.00344 -0.00001 0.00012 -0.13711
> 136 4S 0.00003 -0.06299 -0.00001 0.00187 -1.54608
> 137 5PX 0.00000 -0.00055 0.00000 0.00000 -0.00001
> 138 5PY 0.00000 0.00060 0.00000 0.00001 -0.00575
> 139 5PZ -0.01251 0.00000 0.00163 0.00961 0.00002
> 140 8 H 1S 0.00001 -0.00311 0.00000 0.00000 0.00078
> 141 2S 0.00002 0.00008 -0.00001 -0.00001 -0.00098
> 142 3S 0.00002 0.01171 -0.00001 0.00021 -0.15692
> 143 4S 0.00005 -0.02814 -0.00004 0.00174 -1.97399
> 144 5PX 0.00000 0.00049 0.00000 0.00000 0.00052
> 145 5PY 0.00000 0.00042 0.00000 -0.00001 0.01084
> 146 5PZ 0.01269 0.00000 0.00269 0.01163 0.00002
> 147 9 H 1S 0.00000 -0.00582 0.00000 0.00000 -0.00246
> 148 2S 0.00001 -0.01106 0.00000 0.00000 -0.01231
> 149 3S 0.00000 -0.01276 0.00001 0.00008 -0.10144
> 150 4S -0.00004 -0.03749 0.00007 0.00121 -1.35734
> 151 5PX 0.00000 -0.00017 0.00000 0.00000 -0.00629
> 152 5PY 0.00000 -0.00055 0.00000 0.00000 0.00507
> 153 5PZ 0.00639 0.00000 -0.00659 -0.00303 -0.00001
> 154 10 H 1S 0.00000 0.00742 0.00000 0.00000 -0.00369
> 155 2S 0.00000 0.01212 0.00000 0.00000 -0.01105
> 156 3S -0.00001 0.01434 0.00002 0.00005 -0.06846
> 157 4S -0.00004 0.05825 0.00006 0.00002 -0.75096
> 158 5PX 0.00000 0.00023 0.00000 0.00000 -0.00645
> 159 5PY 0.00000 -0.00057 0.00000 0.00000 -0.00321
> 160 5PZ -0.00740 0.00000 -0.00708 -0.01018 -0.00002
> 161 11 N 1S 0.00000 0.01372 -0.00001 0.00003 -0.00782
> 162 2S -0.00001 0.02167 -0.00001 0.00006 -0.01277
> 163 2PX -0.00002 0.04387 -0.00004 0.00005 -0.01666
> 164 2PY 0.00003 -0.02001 0.00003 0.00001 -0.01927
> 165 2PZ -0.09681 0.00000 -0.09374 -0.07140 -0.00005
> 166 3S 0.00002 -0.05881 0.00002 -0.00018 0.04236
> 167 3PX -0.00002 0.06205 -0.00006 0.00007 -0.02270
> 168 3PY 0.00005 -0.02060 0.00004 0.00001 -0.03001
> 169 3PZ -0.14942 0.00001 -0.14256 -0.10704 -0.00008
>
> 170 4S 0.00002 -0.25348 0.00023 -0.00037 0.09649
>
> 171 4PX -0.00010 0.07780 0.00005 0.00005 -0.05391
> 172 4PY 0.00002 -0.07692 0.00024 -0.00010 0.00907
> 173 4PZ -0.16396 -0.00005 -0.17391 -0.16705 -0.00011
> 174 5S 0.00008 -0.31318 0.00020 -0.00140 0.89693
> 175 5PX -0.00024 -0.09505 0.00045 -0.00043 -0.21030
>
> 176 5PY -0.00024 -0.15548 0.00046 0.00029 -0.33094
>
> 177 5PZ -0.05292 0.00003 -0.05002 -0.17772 -0.00018
> 178 6D 0 0.00000 -0.00185 0.00000 0.00002 -0.00149
> 179 6D+1 0.00364 0.00000 0.00520 -0.02009 -0.00003
> 180 6D-1 -0.00039 0.00000 -0.00057 0.01129 0.00001
> 181 6D+2 0.00000 0.00150 0.00000 -0.00001 0.00611
> 182 6D-2 0.00000 -0.00183 0.00000 0.00000 0.00022
> 183 12 S 1S 0.00000 0.00290 0.00000 -0.00001 0.00163
> 184 2S 0.00000 0.00837 0.00000 -0.00003 0.00464
> 185 3S 0.00000 -0.01879 -0.00001 0.00006 -0.00998
> 186 4S 0.00000 -0.03107 -0.00001 0.00011 -0.01976
> 187 5S 0.00000 0.06171 0.00001 -0.00029 0.05265
>
> 188 6S -0.00006 0.14997 0.00031 0.00004 -0.02952
> 189 7S -0.00086 -0.63601 0.00275 0.00698 -2.70572
>
> 190 7PX 0.00011 0.08675 -0.00009 0.00205 -0.38791
> 191 7PY 0.00022 0.16721 -0.00061 -0.00068 0.46445
>
> 192 7PZ -0.02854 -0.00013 0.04463 -0.19770 -0.00015
> 193 8PX 0.00000 0.01606 0.00000 -0.00004 0.01283
> 194 8PY -0.00003 0.01951 0.00002 -0.00003 0.00473
> 195 8PZ -0.04816 0.00002 0.04326 0.02805 0.00002
> 196 9PX 0.00000 0.03105 0.00000 -0.00008 0.02428
> 197 9PY -0.00006 0.03729 0.00004 -0.00006 0.00882
> 198 9PZ -0.09209 0.00003 0.08258 0.05304 0.00004
> 199 10PX 0.00000 -0.04744 -0.00001 0.00011 -0.03405
> 200 10PY 0.00008 -0.05379 -0.00005 0.00009 -0.01131
> 201 10PZ 0.13230 -0.00004 -0.11935 -0.07694 -0.00007
> 202 11PX 0.00001 -0.08915 -0.00001 0.00029 -0.09302
>
> 203 11PY 0.00018 -0.12713 -0.00019 0.00022 -0.04127
>
> 204 11PZ 0.28539 -0.00008 -0.26406 -0.19142 -0.00016
> 205 12PX 0.00005 -0.03524 0.00007 0.00081 -0.22530
> 206 12PY 0.00014 -0.09592 -0.00016 0.00003 0.02799
> 207 12PZ 0.15826 -0.00003 -0.19006 -0.20245 -0.00022
> 208 13D 0 0.00001 0.00601 -0.00001 0.00005 -0.00229
> 209 13D+1 -0.00454 -0.00001 0.00983 -0.02539 -0.00003
> 210 13D-1 -0.00987 -0.00001 0.00459 -0.04352 -0.00003
> 211 13D+2 0.00000 -0.01900 -0.00002 -0.00003 0.01677
> 212 13D-2 0.00000 0.00397 0.00000 0.00003 -0.01970
> 213 13 C 1S 0.00000 -0.00054 0.00001 -0.00007 0.00707
> 214 2S 0.00000 -0.00087 0.00001 -0.00011 0.01133
> 215 2PX 0.00000 0.00412 0.00000 0.00002 -0.01209
> 216 2PY 0.00000 0.00413 0.00000 0.00006 -0.01879
> 217 2PZ 0.00044 0.00001 0.00137 0.19642 0.0002
> 218 3S 0.00000 -0.00105 -0.00002 0.00032 -0.02794
> 219 3PX 0.00000 0.00728 0.00001 0.00004 -0.02614
> 220 3PY 0.00000 0.01138 0.00001 0.00009 -0.03399
> 221 3PZ 0.00049 0.00002 0.00146 0.30948 0.00035
>
> 222 4S -0.00002 0.11622 -0.00015 0.00089 -0.17612
> 223 4PX 0.00009 0.10208 -0.00035 0.00019 -0.04885
> 224 4PY 0.00008 -0.15266 -0.00010 0.00015 -0.00317
>
> 225 4PZ 0.02778 0.00000 0.02512 0.47540 0.00056
> 226 5S -0.00002 0.24610 -0.00057 -0.00686 2.55118
>
> 227 5PX 0.00063 0.06008 -0.00196 -0.00210 0.82602
> 228 5PY 0.00056 0.32064 -0.00117 0.00218 -0.06420
>
> 229 5PZ 0.00365 -0.00003 0.00989 0.49364 -0.00012
> 230 6D 0 0.00000 0.00053 0.00000 0.00002 -0.00347
> 231 6D+1 -0.00533 -0.00001 -0.03539 0.00094 0.00000
> 232 6D-1 0.01987 0.00000 -0.00369 0.00682 0.00000
> 233 6D+2 0.00000 -0.01008 0.00002 0.00001 -0.00922
> 234 6D-2 0.00001 0.04164 0.00000 0.00000 0.00012
> 235 14 S 1S 0.00000 -0.00023 0.00000 -0.00001 0.00057
> 236 2S 0.00000 -0.00066 0.00000 -0.00002 0.00160
> 237 3S 0.00000 0.00144 0.00000 0.00004 -0.00315
> 238 4S 0.00000 0.00259 0.00000 0.00008 -0.00798
> 239 5S 0.00000 -0.00662 0.00001 -0.00018 0.02430
> 240 6S 0.00011 0.01941 -0.00027 0.00004 -0.03475
>
> 241 7S 0.00088 0.10246 -0.00234 0.00077 0.12869
>
> 242 7PX 0.00021 0.01705 -0.00053 0.00011 0.07181
> 243 7PY 0.00000 0.04548 -0.00001 -0.00031 0.05435
> 244 7PZ 0.00797 0.00000 -0.04975 -0.23449 -0.00012
> 245 8PX 0.00000 -0.01267 0.00005 0.00001 0.00038
> 246 8PY 0.00002 0.09670 -0.00002 0.00000 0.00285
> 247 8PZ -0.00531 -0.00001 -0.07103 0.04261 0.00005
> 248 9PX 0.00001 -0.02407 0.00009 0.00003 0.00077
>
> 249 9PY 0.00003 0.18538 -0.00003 0.00000 0.00564
>
> 250 9PZ -0.01020 -0.00003 -0.13601 0.08045 0.00009
> 251 10PX -0.00001 0.03338 -0.00012 -0.00004 -0.00168
>
> 252 10PY -0.00004 -0.26602 0.00004 0.00001 -0.00954
>
> 253 10PZ 0.01444 0.00004 0.19208 -0.11091 -0.00012
> 254 11PX 0.00002 0.07699 -0.00034 -0.00006 0.00332
>
> 255 11PY -0.00009 -0.53528 0.00009 0.00002 -0.01279
>
> 256 11PZ 0.02904 0.00009 0.41149 -0.29074 -0.00033
> 257 12PX 0.00003 0.06051 -0.00024 0.00035 -0.11187
>
> 258 12PY -0.00008 -0.36514 0.00009 -0.00007 -0.02518
>
> 259 12PZ 0.00517 0.00006 0.25799 -0.27088 -0.00028
> 260 13D 0 0.00000 0.00005 0.00002 0.00006 -0.00304
> 261 13D+1 0.00124 0.00001 0.01518 0.05558 0.00007
> 262 13D-1 0.00295 -0.00001 0.00167 0.00834 0.00001
> 263 13D+2 0.00000 0.00432 -0.00001 -0.00002 0.00215
> 264 13D-2 -0.00001 -0.02106 0.00000 0.00000 -0.00360
> 265 15 H 1S 0.00000 0.00080 0.00001 0.00002 -0.00804
> 266 2S -0.00002 0.01162 0.00008 0.00001 -0.00684
> 267 3S -0.00015 -0.02440 0.00023 0.00024 -0.29261
>
> 268 4S 0.00000 0.10929 0.00001 0.00126 -0.61549
>
> 269 5PX 0.00000 -0.00083 0.00000 0.00000 -0.00002
> 270 5PY 0.00000 0.00011 0.00001 -0.00002 0.01104
> 271 5PZ -0.00915 0.00000 -0.00861 -0.00943 0.00000
>
> Any type of help is highly appreciated.
> regards
> utpal
>
>
>
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