Supplementary material (ESI) for Dalton Transactions S1
This journal is © The Royal Society of Chemistry 2002
Tuning of the Transition Metal Hydrogen Bond- How Do trans Ligands Influence Bond Strength and Hydridicity ?
Heiko Jacobsen and Heinz Berke
Supplementary Material
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep04-2000 18:23:06
carbyne H I BP86
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 -0.004819
C 0.000000 0.000000 -1.858492
P 0.003759 2.413448 0.360303
P -2.401551 -0.360174 0.266585
P -0.003759 -2.413448 0.360303
P 2.401551 0.360174 0.266585
H 0.000000 0.000000 1.893527
C.dz -2.817327 -2.206433 0.142496
C.dz 2.817327 2.206433 0.142496
C.dz -1.729383 -3.026754 0.866683
C.dz 1.729383 3.026754 0.866683
C.dz -3.235829 0.036322 1.887792
C.dz 3.235829 -0.036322 1.887792
C.dz -3.662742 0.325036 -0.920912
C.dz 3.662742 -0.325036 -0.920912
C.dz 0.995372 -3.262318 1.686524
C.dz -0.995372 3.262318 1.686524
C.dz 0.347454 -3.557634 -1.070988
C.dz -0.347454 3.557634 -1.070988
H.dzp 0.000000 0.000000 -2.952443
H.dz -3.702085 1.419850 -0.811114
H.dz 3.702085 -1.419850 -0.811114
H.dz -3.341772 0.089699 -1.946752
H.dz 3.341772 -0.089699 -1.946752
H.dz -4.664109 -0.097358 -0.731196
H.dz 4.664109 0.097358 -0.731196
H.dz -2.683107 -0.459203 2.700131
H.dz 2.683107 0.459203 2.700131
H.dz -3.188258 1.122519 2.060735
H.dz 3.188258 -1.122519 2.060735
H.dz -4.289763 -0.290923 1.889461
H.dz 4.289763 0.290923 1.889461
H.dz -2.831649 -2.453686 -0.934117
H.dz 2.831649 2.453686 -0.934117
H.dz -3.821335 -2.403717 0.558338
H.dz 3.821335 2.403717 0.558338
H.dz 1.806466 2.880742 1.958965
H.dz -1.806466 -2.880742 1.958965
H.dz 1.821396 4.106878 0.655884
H.dz -1.821396 -4.106878 0.655884
H.dz -0.244877 4.615744 -0.776333
H.dz 0.244877 -4.615744 -0.776333
H.dz -1.370266 3.368796 -1.431097
H.dz 1.370266 -3.368796 -1.431097
H.dz 0.349912 3.323768 -1.889008
H.dz -0.349912 -3.323768 -1.889008
H.dz -0.665731 4.306974 1.823673
H.dz 0.665731 -4.306974 1.823673
H.dz -0.876430 2.705016 2.628270
H.dz 0.876430 -2.705016 2.628270
H.dz -2.059005 3.256409 1.400852
H.dz 2.059005 -3.256409 1.400852
Total Bonding Energy:
-9.724455927276848 hartree
-6102.19 kcal/mol
-25531.56 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00010541 0.00100000
gradient max 0.00255935 0.00300000
gradient rms 0.00039250 0.00200000
bond step max 0.00294042 0.01000000
bond step rms 0.00062939 0.00666667
angular step max 0.26474816 0.75000000
angular step rms 0.08986874 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 16:01:17
carbyne H I BLYP
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.014680
C 0.000000 0.000000 -1.847386
P 0.006303 2.454926 0.363757
P -2.440699 -0.372039 0.263902
P -0.006303 -2.454926 0.363757
P 2.440699 0.372039 0.263902
H 0.000000 0.000000 1.936549
C.dz -2.850309 -2.238168 0.112373
C.dz 2.850309 2.238168 0.112373
C.dz -1.762524 -3.081645 0.825929
C.dz 1.762524 3.081645 0.825929
C.dz -3.304473 0.015006 1.892710
C.dz 3.304473 -0.015006 1.892710
C.dz -3.701323 0.323823 -0.946873
C.dz 3.701323 -0.323823 -0.946873
C.dz 0.969706 -3.305316 1.731127
C.dz -0.969706 3.305316 1.731127
C.dz 0.395878 -3.604355 -1.073772
C.dz -0.395878 3.604355 -1.073772
H.dzp 0.000000 0.000000 -2.938972
H.dz -3.744384 1.416942 -0.831697
H.dz 3.744384 -1.416942 -0.831697
H.dz -3.368770 0.093233 -1.968770
H.dz 3.368770 -0.093233 -1.968770
H.dz -4.702597 -0.101825 -0.770351
H.dz 4.702597 0.101825 -0.770351
H.dz -2.756664 -0.477148 2.708593
H.dz 2.756664 0.477148 2.708593
H.dz -3.271240 1.100412 2.066716
H.dz 3.271240 -1.100412 2.066716
H.dz -4.353278 -0.324061 1.880422
H.dz 4.353278 0.324061 1.880422
H.dz -2.867758 -2.468052 -0.966026
H.dz 2.867758 2.468052 -0.966026
H.dz -3.852631 -2.440129 0.526154
H.dz 3.852631 2.440129 0.526154
H.dz 1.856275 2.976634 1.919521
H.dz -1.856275 -2.976634 1.919521
H.dz 1.850188 4.151929 0.574828
H.dz -1.850188 -4.151929 0.574828
H.dz -0.283290 4.661833 -0.784835
H.dz 0.283290 -4.661833 -0.784835
H.dz -1.429560 3.415884 -1.398011
H.dz 1.429560 -3.415884 -1.398011
H.dz 0.274766 3.369189 -1.911997
H.dz -0.274766 -3.369189 -1.911997
H.dz -0.650574 4.353854 1.852346
H.dz 0.650574 -4.353854 1.852346
H.dz -0.811904 2.753599 2.668723
H.dz 0.811904 -2.753599 2.668723
H.dz -2.040784 3.281539 1.480905
H.dz 2.040784 -3.281539 1.480905
Total Bonding Energy:
-9.322553033264459 hartree
-5849.99 kcal/mol
-24476.36 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00001720 0.00100000
gradient max 0.00281101 0.00300000
gradient rms 0.00067961 0.00200000
bond step max 0.00350623 0.01000000
bond step rms 0.00125556 0.00666667
angular step max 0.17407443 0.75000000
angular step rms 0.05340201 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 18:34:29
carbyne H I PW91
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.003108
C 0.000000 0.000000 -1.849087
P 0.003636 2.411812 0.364539
P -2.397980 -0.366309 0.272102
P -0.003636 -2.411812 0.364539
P 2.397980 0.366309 0.272102
H 0.000000 0.000000 1.906538
C.dz -2.809650 -2.208487 0.132523
C.dz 2.809650 2.208487 0.132523
C.dz -1.727666 -3.029379 0.857526
C.dz 1.727666 3.029379 0.857526
C.dz -3.226734 0.018388 1.894368
C.dz 3.226734 -0.018388 1.894368
C.dz -3.652905 0.330051 -0.909156
C.dz 3.652905 -0.330051 -0.909156
C.dz 0.994839 -3.253949 1.689857
C.dz -0.994839 3.253949 1.689857
C.dz 0.358500 -3.546238 -1.066909
C.dz -0.358500 3.546238 -1.066909
H.dzp 0.000000 0.000000 -2.941604
H.dz -3.682234 1.423149 -0.793045
H.dz 3.682234 -1.423149 -0.793045
H.dz -3.331565 0.097589 -1.933591
H.dz 3.331565 -0.097589 -1.933591
H.dz -4.654727 -0.086711 -0.720375
H.dz 4.654727 0.086711 -0.720375
H.dz -2.672538 -0.485055 2.698374
H.dz 2.672538 0.485055 2.698374
H.dz -3.173702 1.101243 2.073581
H.dz 3.173702 -1.101243 2.073581
H.dz -4.279623 -0.306270 1.893195
H.dz 4.279623 0.306270 1.893195
H.dz -2.815067 -2.446077 -0.944497
H.dz 2.815067 2.446077 -0.944497
H.dz -3.814974 -2.407802 0.539469
H.dz 3.814974 2.407802 0.539469
H.dz 1.810631 2.889410 1.947981
H.dz -1.810631 -2.889410 1.947981
H.dz 1.814434 4.106694 0.639370
H.dz -1.814434 -4.106694 0.639370
H.dz -0.257855 4.603641 -0.775573
H.dz 0.257855 -4.603641 -0.775573
H.dz -1.380874 3.350220 -1.419100
H.dz 1.380874 -3.350220 -1.419100
H.dz 0.334984 3.309737 -1.885198
H.dz -0.334984 -3.309737 -1.885198
H.dz -0.672571 4.299561 1.821967
H.dz 0.672571 -4.299561 1.821967
H.dz -0.867337 2.697804 2.629011
H.dz 0.867337 -2.697804 2.629011
H.dz -2.057076 3.236673 1.406095
H.dz 2.057076 -3.236673 1.406095
Total Bonding Energy:
-9.917677229323832 hartree
-6223.44 kcal/mol
-26038.86 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00002490 0.00100000
gradient max 0.00269884 0.00300000
gradient rms 0.00047564 0.00200000
bond step max 0.00178783 0.01000000
bond step rms 0.00051717 0.00666667
angular step max 0.16097586 0.75000000
angular step rms 0.04685481 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep04-2000 19:51:49
nitrosyl II BP86
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.000677
N 0.000000 0.000000 -1.856897
P 0.003220 2.414542 0.327922
P -2.400612 -0.362239 0.255262
P -0.003220 -2.414542 0.327922
P 2.400612 0.362239 0.255262
H 0.000000 0.000000 1.843644
C.dz -2.815430 -2.212414 0.188090
C.dz 2.815430 2.212414 0.188090
C.dz -1.708464 -3.017094 0.901090
C.dz 1.708464 3.017094 0.901090
C.dz -3.269923 0.096071 1.840447
C.dz 3.269923 -0.096071 1.840447
C.dz -3.627200 0.276903 -0.993862
C.dz 3.627200 -0.276903 -0.993862
C.dz 1.048125 -3.318261 1.574821
C.dz -1.048125 3.318261 1.574821
C.dz 0.258535 -3.511101 -1.159113
C.dz -0.258535 3.511101 -1.159113
O 0.000000 0.000000 -3.073353
H.dz -3.699045 1.371802 -0.900616
H.dz 3.699045 -1.371802 -0.900616
H.dz -3.261710 0.037994 -2.004542
H.dz 3.261710 -0.037994 -2.004542
H.dz -4.624976 -0.168272 -0.841557
H.dz 4.624976 0.168272 -0.841557
H.dz -2.744114 -0.378848 2.682549
H.dz 2.744114 0.378848 2.682549
H.dz -3.218828 1.186775 1.978907
H.dz 3.218828 -1.186775 1.978907
H.dz -4.325337 -0.224129 1.823865
H.dz 4.325337 0.224129 1.823865
H.dz -2.858129 -2.487071 -0.881395
H.dz 2.858129 2.487071 -0.881395
H.dz -3.808965 -2.400406 0.632507
H.dz 3.808965 2.400406 0.632507
H.dz 1.752918 2.846140 1.991747
H.dz -1.752918 -2.846140 1.991747
H.dz 1.806670 4.101473 0.715899
H.dz -1.806670 -4.101473 0.715899
H.dz -0.110393 4.574789 -0.908179
H.dz 0.110393 -4.574789 -0.908179
H.dz -1.281709 3.359310 -1.536639
H.dz 1.281709 -3.359310 -1.536639
H.dz 0.440189 3.212681 -1.955183
H.dz -0.440189 -3.212681 -1.955183
H.dz -0.712260 4.363274 1.688716
H.dz 0.712260 -4.363274 1.688716
H.dz -0.979516 2.797665 2.542334
H.dz 0.979516 -2.797665 2.542334
H.dz -2.097371 3.313183 1.240315
H.dz 2.097371 -3.313183 1.240315
Total Bonding Energy:
-9.857594672479790 hartree
-6185.73 kcal/mol
-25881.11 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00006209 0.00100000
gradient max 0.00263087 0.00300000
gradient rms 0.00043046 0.00200000
bond step max 0.00246437 0.01000000
bond step rms 0.00059773 0.00666667
angular step max 0.31223099 0.75000000
angular step rms 0.08304564 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 09:01:04
nitrosyl II BLYP
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.025377
N 0.000000 0.000000 -1.844416
P 0.007436 2.461510 0.317127
P -2.443388 -0.376436 0.248706
P -0.007436 -2.461510 0.317127
P 2.443388 0.376436 0.248706
H 0.000000 0.000000 1.883965
C.dz -2.850480 -2.246481 0.146844
C.dz 2.850480 2.246481 0.146844
C.dz -1.743477 -3.076687 0.847270
C.dz 1.743477 3.076687 0.847270
C.dz -3.343965 0.068502 1.840377
C.dz 3.343965 -0.068502 1.840377
C.dz -3.661345 0.279813 -1.025461
C.dz 3.661345 -0.279813 -1.025461
C.dz 1.026580 -3.379218 1.593830
C.dz -1.026580 3.379218 1.593830
C.dz 0.299505 -3.547077 -1.190538
C.dz -0.299505 3.547077 -1.190538
O 0.000000 0.000000 -3.070576
H.dz -3.738083 1.372315 -0.921177
H.dz 3.738083 -1.372315 -0.921177
H.dz -3.279010 0.051937 -2.031104
H.dz 3.279010 -0.051937 -2.031104
H.dz -4.659219 -0.169436 -0.894266
H.dz 4.659219 0.169436 -0.894266
H.dz -2.826874 -0.408263 2.685175
H.dz 2.826874 0.408263 2.685175
H.dz -3.303013 1.157770 1.984634
H.dz 3.303013 -1.157770 1.984634
H.dz -4.395510 -0.259433 1.807745
H.dz 4.395510 0.259433 1.807745
H.dz -2.895697 -2.499781 -0.925768
H.dz 2.895697 2.499781 -0.925768
H.dz -3.842363 -2.442538 0.587857
H.dz 3.842363 2.442538 0.587857
H.dz 1.803193 2.947248 1.940871
H.dz -1.803193 -2.947248 1.940871
H.dz 1.841244 4.151908 0.621630
H.dz -1.841244 -4.151908 0.621630
H.dz -0.137816 4.611801 -0.957738
H.dz 0.137816 -4.611801 -0.957738
H.dz -1.334454 3.397291 -1.531691
H.dz 1.334454 -3.397291 -1.531691
H.dz 0.372328 3.235246 -2.002845
H.dz -0.372328 -3.235246 -2.002845
H.dz -0.701662 4.428835 1.684195
H.dz 0.701662 -4.428835 1.684195
H.dz -0.922789 2.872300 2.563937
H.dz 0.922789 -2.872300 2.563937
H.dz -2.083978 3.354651 1.291329
H.dz 2.083978 -3.354651 1.291329
Total Bonding Energy:
-9.448005424237776 hartree
-5928.71 kcal/mol
-24805.74 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy 0.00000215 0.00100000
gradient max 0.00214401 0.00300000
gradient rms 0.00040475 0.00200000
bond step max 0.00124821 0.01000000
bond step rms 0.00057963 0.00666667
angular step max 0.15260585 0.75000000
angular step rms 0.04340344 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 20:05:13
nitrosyl II PW91
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.002586
N 0.000000 0.000000 -1.855152
P 0.003394 2.413973 0.324978
P -2.398153 -0.368571 0.256034
P -0.003394 -2.413973 0.324978
P 2.398153 0.368571 0.256034
H 0.000000 0.000000 1.849157
C.dz -2.809053 -2.215278 0.181611
C.dz 2.809053 2.215278 0.181611
C.dz -1.705585 -3.018711 0.893895
C.dz 1.705585 3.018711 0.893895
C.dz -3.261970 0.085111 1.841415
C.dz 3.261970 -0.085111 1.841415
C.dz -3.619255 0.275183 -0.989611
C.dz 3.619255 -0.275183 -0.989611
C.dz 1.050988 -3.313814 1.566556
C.dz -1.050988 3.313814 1.566556
C.dz 0.261209 -3.500170 -1.164304
C.dz -0.261209 3.500170 -1.164304
O 0.000000 0.000000 -3.069539
H.dz -3.683080 1.368948 -0.893907
H.dz 3.683080 -1.368948 -0.893907
H.dz -3.253180 0.035500 -1.998104
H.dz 3.253180 -0.035500 -1.998104
H.dz -4.617029 -0.165250 -0.836609
H.dz 4.617029 0.165250 -0.836609
H.dz -2.734699 -0.395059 2.677463
H.dz 2.734699 0.395059 2.677463
H.dz -3.205209 1.173285 1.982179
H.dz 3.205209 -1.173285 1.982179
H.dz -4.316479 -0.232430 1.823390
H.dz 4.316479 0.232430 1.823390
H.dz -2.847325 -2.484491 -0.887333
H.dz 2.847325 2.484491 -0.887333
H.dz -3.802680 -2.403771 0.621816
H.dz 3.802680 2.403771 0.621816
H.dz 1.750908 2.849838 1.982746
H.dz -1.750908 -2.849838 1.982746
H.dz 1.800050 4.101180 0.705411
H.dz -1.800050 -4.101180 0.705411
H.dz -0.113309 4.563096 -0.917524
H.dz 0.113309 -4.563096 -0.917524
H.dz -1.283646 3.343723 -1.536898
H.dz 1.283646 -3.343723 -1.536898
H.dz 0.435765 3.196452 -1.957896
H.dz -0.435765 -3.196452 -1.957896
H.dz -0.720216 4.359038 1.676236
H.dz 0.720216 -4.359038 1.676236
H.dz -0.978732 2.794475 2.532508
H.dz 0.978732 -2.794475 2.532508
H.dz -2.097818 3.299819 1.230489
H.dz 2.097818 -3.299819 1.230489
Total Bonding Energy:
-10.050792444995550 hartree
-6306.97 kcal/mol
-26388.35 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00003232 0.00100000
gradient max 0.00151554 0.00300000
gradient rms 0.00036602 0.00200000
bond step max 0.00118604 0.01000000
bond step rms 0.00039395 0.00666667
angular step max 0.11221973 0.75000000
angular step rms 0.03592657 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep04-2000 21:20:52
nitride III BP86
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.003930
N 0.000000 0.000000 -1.773381
P 0.003109 2.427987 0.359253
P -2.417033 -0.376595 0.261920
P -0.003109 -2.427987 0.359253
P 2.417033 0.376595 0.261920
H 0.000000 0.000000 1.994644
C.dz -2.813409 -2.229936 0.200754
C.dz 2.813409 2.229936 0.200754
C.dz -1.708739 -3.026138 0.928206
C.dz 1.708739 3.026138 0.928206
C.dz -3.305418 0.098657 1.826454
C.dz 3.305418 -0.098657 1.826454
C.dz -3.601333 0.249187 -1.028485
C.dz 3.601333 -0.249187 -1.028485
C.dz 1.056196 -3.340866 1.587454
C.dz -1.056196 3.340866 1.587454
C.dz 0.248877 -3.478746 -1.157520
C.dz -0.248877 3.478746 -1.157520
H.dz -3.682672 1.343865 -0.942537
H.dz 3.682672 -1.343865 -0.942537
H.dz -3.187611 0.009353 -2.019905
H.dz 3.187611 -0.009353 -2.019905
H.dz -4.600581 -0.202714 -0.911550
H.dz 4.600581 0.202714 -0.911550
H.dz -2.779142 -0.352663 2.680751
H.dz 2.779142 0.352663 2.680751
H.dz -3.266304 1.192265 1.944211
H.dz 3.266304 -1.192265 1.944211
H.dz -4.356931 -0.233350 1.804161
H.dz 4.356931 0.233350 1.804161
H.dz -2.841785 -2.507523 -0.868294
H.dz 2.841785 2.507523 -0.868294
H.dz -3.809994 -2.424093 0.635004
H.dz 3.809994 2.424093 0.635004
H.dz 1.758876 2.846242 2.016904
H.dz -1.758876 -2.846242 2.016904
H.dz 1.803892 4.111793 0.749154
H.dz -1.803892 -4.111793 0.749154
H.dz -0.086592 4.547901 -0.941753
H.dz 0.086592 -4.547901 -0.941753
H.dz -1.274414 3.323381 -1.526202
H.dz 1.274414 -3.323381 -1.526202
H.dz 0.440708 3.135920 -1.942758
H.dz -0.440708 -3.135920 -1.942758
H.dz -0.720564 4.386332 1.695352
H.dz 0.720564 -4.386332 1.695352
H.dz -0.994790 2.824908 2.557785
H.dz 0.994790 -2.824908 2.557785
H.dz -2.102047 3.332918 1.243049
H.dz 2.102047 -3.332918 1.243049
Total Bonding Energy:
-9.585817046920909 hartree
-6015.19 kcal/mol
-25167.56 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00007242 0.00100000
gradient max 0.00265847 0.00300000
gradient rms 0.00047196 0.00200000
bond step max 0.00206662 0.01000000
bond step rms 0.00052970 0.00666667
angular step max 0.18655874 0.75000000
angular step rms 0.05836582 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 13:32:28
nitride III BLYP
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.022563
N 0.000000 0.000000 -1.763323
P 0.007751 2.474390 0.356921
P -2.462268 -0.389621 0.239619
P -0.007751 -2.474390 0.356921
P 2.462268 0.389621 0.239619
H 0.000000 0.000000 2.033140
C.dz -2.848968 -2.263753 0.144777
C.dz 2.848968 2.263753 0.144777
C.dz -1.749331 -3.082370 0.870980
C.dz 1.749331 3.082370 0.870980
C.dz -3.392592 0.070498 1.805608
C.dz 3.392592 -0.070498 1.805608
C.dz -3.632978 0.250928 -1.081006
C.dz 3.632978 -0.250928 -1.081006
C.dz 1.018959 -3.385781 1.639402
C.dz -1.018959 3.385781 1.639402
C.dz 0.307901 -3.534667 -1.163258
C.dz -0.307901 3.534667 -1.163258
H.dz -3.719286 1.343447 -0.985996
H.dz 3.719286 -1.343447 -0.985996
H.dz -3.199824 0.019970 -2.064712
H.dz 3.199824 -0.019970 -2.064712
H.dz -4.631892 -0.204766 -0.987079
H.dz 4.631892 0.204766 -0.987079
H.dz -2.877567 -0.378916 2.666141
H.dz 2.877567 0.378916 2.666141
H.dz -3.370424 1.163114 1.927390
H.dz 3.370424 -1.163114 1.927390
H.dz -4.437758 -0.275410 1.761877
H.dz 4.437758 0.275410 1.761877
H.dz -2.871678 -2.522838 -0.927000
H.dz 2.871678 2.522838 -0.927000
H.dz -3.846972 -2.464751 0.569159
H.dz 3.846972 2.464751 0.569159
H.dz 1.822948 2.939884 1.961849
H.dz -1.822948 -2.939884 1.961849
H.dz 1.841475 4.160136 0.655103
H.dz -1.841475 -4.160136 0.655103
H.dz -0.134618 4.601876 -0.951858
H.dz 0.134618 -4.601876 -0.951858
H.dz -1.347559 3.383523 -1.488261
H.dz 1.347559 -3.383523 -1.488261
H.dz 0.350288 3.193114 -1.973968
H.dz -0.350288 -3.193114 -1.973968
H.dz -0.690635 4.433789 1.732999
H.dz 0.690635 -4.433789 1.732999
H.dz -0.911843 2.869906 2.604173
H.dz 0.911843 -2.869906 2.604173
H.dz -2.076975 3.364375 1.339129
H.dz 2.076975 -3.364375 1.339129
Total Bonding Energy:
-9.192013501629932 hartree
-5768.08 kcal/mol
-24133.63 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy 0.00000050 0.00100000
gradient max 0.00290392 0.00300000
gradient rms 0.00074483 0.00200000
bond step max 0.00398315 0.01000000
bond step rms 0.00143202 0.00666667
angular step max 0.26902104 0.75000000
angular step rms 0.08491511 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep14-2000 21:37:14
nitride III PW91
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.004320
N 0.000000 0.000000 -1.772689
P 0.003248 2.427144 0.356655
P -2.415168 -0.382878 0.255923
P -0.003248 -2.427144 0.356655
P 2.415168 0.382878 0.255923
H 0.000000 0.000000 1.996527
C.dz -2.806547 -2.232463 0.181935
C.dz 2.806547 2.232463 0.181935
C.dz -1.708313 -3.027768 0.913310
C.dz 1.708313 3.027768 0.913310
C.dz -3.302733 0.083701 1.819206
C.dz 3.302733 -0.083701 1.819206
C.dz -3.589231 0.253303 -1.032346
C.dz 3.589231 -0.253303 -1.032346
C.dz 1.054486 -3.334667 1.584287
C.dz -1.054486 3.334667 1.584287
C.dz 0.258174 -3.467283 -1.161031
C.dz -0.258174 3.467283 -1.161031
H.dz -3.661128 1.346679 -0.940063
H.dz 3.661128 -1.346679 -0.940063
H.dz -3.172080 0.015335 -2.020885
H.dz 3.172080 -0.015335 -2.020885
H.dz -4.589636 -0.192680 -0.919248
H.dz 4.589636 0.192680 -0.919248
H.dz -2.776673 -0.373092 2.668647
H.dz 2.776673 0.373092 2.668647
H.dz -3.260091 1.175004 1.941043
H.dz 3.260091 -1.175004 1.941043
H.dz -4.352721 -0.247291 1.791891
H.dz 4.352721 0.247291 1.791891
H.dz -2.824910 -2.502770 -0.887074
H.dz 2.824910 2.502770 -0.887074
H.dz -3.805150 -2.428525 0.606808
H.dz 3.805150 2.428525 0.606808
H.dz 1.764389 2.850474 2.000111
H.dz -1.764389 -2.850474 2.000111
H.dz 1.798991 4.111460 0.730077
H.dz -1.798991 -4.111460 0.730077
H.dz -0.098091 4.535883 -0.949602
H.dz 0.098091 -4.535883 -0.949602
H.dz -1.283659 3.304680 -1.522138
H.dz 1.283659 -3.304680 -1.522138
H.dz 0.428437 3.120966 -1.945168
H.dz -0.428437 -3.120966 -1.945168
H.dz -0.723321 4.380117 1.687867
H.dz 0.723321 -4.380117 1.687867
H.dz -0.986517 2.818853 2.552298
H.dz 0.986517 -2.818853 2.552298
H.dz -2.099069 3.318239 1.241692
H.dz 2.099069 -3.318239 1.241692
Total Bonding Energy:
-9.774557056255748 hartree
-6133.63 kcal/mol
-25663.10 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00005078 0.00100000
gradient max 0.00155029 0.00300000
gradient rms 0.00037345 0.00200000
bond step max 0.00093874 0.01000000
bond step rms 0.00041208 0.00666667
angular step max 0.12649206 0.75000000
angular step rms 0.04454442 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep12-2000 11:57:02
Carbyne Me Ic
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.003344 -0.000488 -0.000090
C 1.863699 0.011402 0.000603
P -0.355201 2.413599 0.003297
P -0.269675 -0.364640 -2.398522
P -0.359981 -2.412545 -0.003982
P -0.269839 0.364446 2.398735
H -1.895610 0.007532 -0.001356
C.dz -0.150710 -2.210793 -2.818968
C.dz -0.124721 2.209578 2.817654
C.dz -0.869529 -3.031018 -1.728079
C.dz -0.842379 3.037843 1.732492
C.dz -1.895177 0.033605 -3.227288
C.dz -1.902979 -0.006031 3.225052
C.dz 0.904978 0.318388 -3.676086
C.dz 0.892617 -0.331551 3.680488
C.dz -1.693688 -3.250258 0.997495
C.dz -1.700905 3.253583 -0.980867
C.dz 1.058804 -3.573789 0.351428
C.dz 1.057240 3.577271 -0.372918
C.dzp 3.335485 0.032321 0.001380
H.dz 0.799901 1.413809 -3.710912
H.dz 0.766918 -1.424477 3.723368
H.dz 1.935541 0.076236 -3.375533
H.dz 1.927575 -0.112116 3.377709
H.dz 0.698212 -0.100251 -4.675613
H.dz 0.694499 0.098455 4.676978
H.dz -2.705550 -0.458855 -2.669238
H.dz -2.703887 0.500323 2.665770
H.dz -2.065095 1.120209 -3.179686
H.dz -2.091800 -1.089491 3.178200
H.dz -1.903240 -0.294666 -4.280783
H.dz -1.906684 0.323644 4.278152
H.dz 0.925102 -2.460892 -2.841178
H.dz 0.954218 2.446832 2.831124
H.dz -0.573486 -2.405202 -3.820589
H.dz -0.536986 2.409695 3.822599
H.dz -1.936078 2.908692 1.817329
H.dz -1.962215 -2.887631 -1.803086
H.dz -0.615371 4.114946 1.820760
H.dz -0.656713 -4.110764 -1.818928
H.dz 0.746813 4.631218 -0.274412
H.dz 0.748552 -4.628251 0.258678
H.dz 1.407904 3.388816 -1.399235
H.dz 1.426345 -3.383072 1.371328
H.dz 1.887545 3.365549 0.317563
H.dz 1.876754 -3.362237 -0.353575
H.dz -1.840801 4.297786 -0.651177
H.dz -1.838757 -4.295143 0.672398
H.dz -2.636541 2.689479 -0.848594
H.dz -2.630233 -2.685340 0.874781
H.dz -1.428967 3.247678 -2.047983
H.dz -1.409105 -3.240884 2.061313
H.dzp 3.761889 -0.987634 -0.006745
H.dzp 3.748301 0.568467 -0.873124
H.dzp 3.733118 0.534938 0.902516
Total Bonding Energy:
-10.331808818950260 hartree
-6483.31 kcal/mol
-27126.16 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy 0.00003186 0.00100000
gradient max 0.00298448 0.00300000
gradient rms 0.00037613 0.00200000
bond step max 0.00090751 0.01000000
bond step rms 0.00019550 0.00666667
angular step max 0.14499257 0.75000000
angular step rms 0.03499795 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep08-2000 12:00:14
Carbyne t-butyl Id
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.009590 0.000182 0.000425
C 1.877711 -0.003276 0.000264
P -0.344718 2.414826 0.003983
P -0.335608 -0.352629 -2.394219
P -0.469686 -2.397452 0.001386
P -0.333535 0.361508 2.393314
H -1.882168 0.060578 -0.006365
C.dz -0.245674 -2.198865 -2.818143
C.dz -0.135794 2.197027 2.824656
C.dz -0.981671 -3.005385 -1.728796
C.dz -0.822385 3.047201 1.735954
C.dz -1.999279 0.047212 -3.144710
C.dz -2.026572 0.064612 3.125289
C.dz 0.765418 0.323446 -3.739174
C.dz 0.709657 -0.390752 3.744275
C.dz -1.879402 -3.138274 0.976560
C.dz -1.711302 3.235262 -0.968841
C.dz 0.850693 -3.654482 0.406490
C.dz 1.037984 3.606688 -0.395012
C.dzp 3.367136 0.032368 -0.000902
H.dz 0.690122 1.421791 -3.749051
H.dz 0.550245 -1.480172 3.756337
H.dz 1.807321 0.049966 -3.520255
H.dz 1.769640 -0.196166 3.527695
H.dz 0.475726 -0.072402 -4.727259
H.dz 0.448087 0.028023 4.730829
H.dz -2.785103 -0.427545 -2.539053
H.dz -2.774257 0.593975 2.516695
H.dz -2.156962 1.135951 -3.107879
H.dz -2.254658 -1.011078 3.079293
H.dz -2.062049 -0.297668 -4.191121
H.dz -2.075876 0.406070 4.173564
H.dz 0.825700 -2.466534 -2.838200
H.dz 0.949197 2.401875 2.847823
H.dz -0.671055 -2.385487 -3.820205
H.dz -0.552041 2.405122 3.826322
H.dz -1.919624 2.950433 1.816130
H.dz -2.071365 -2.844934 -1.810532
H.dz -0.565160 4.117072 1.827232
H.dz -0.786673 -4.088512 -1.817161
H.dz 0.698713 4.652981 -0.309080
H.dz 0.458039 -4.682419 0.329140
H.dz 1.388415 3.414564 -1.420338
H.dz 1.213177 -3.472187 1.429589
H.dz 1.874507 3.429874 0.296624
H.dz 1.694229 -3.523688 -0.286414
H.dz -1.859867 4.278406 -0.639416
H.dz -2.082551 -4.173534 0.651522
H.dz -2.638638 2.660472 -0.826045
H.dz -2.774918 -2.515933 0.829249
H.dz -1.449420 3.231647 -2.038482
H.dz -1.619187 -3.143332 2.046583
C.dz 3.934021 -1.401967 -0.141536
C.dz 3.894426 0.891804 -1.176346
C.dz 3.882478 0.640168 1.326995
H.dz 4.987751 0.692067 1.320299
H.dz 3.485348 1.658801 1.468907
H.dz 3.568567 0.019146 2.181016
H.dz 5.000737 0.918797 -1.167032
H.dz 3.564902 0.470566 -2.139407
H.dz 3.516670 1.924000 -1.102619
H.dz 5.040323 -1.376948 -0.140739
H.dz 3.595018 -2.033756 0.695056
H.dz 3.596252 -1.858412 -1.086914
Total Bonding Energy:
-12.086774759705660 hartree
-7584.57 kcal/mol
-31733.83 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00001752 0.00100000
gradient max 0.00285568 0.00300000
gradient rms 0.00037414 0.00200000
bond step max 0.00061811 0.01000000
bond step rms 0.00018099 0.00666667
angular step max 0.13911412 0.75000000
angular step rms 0.04097444 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep09-2000 05:31:19
Franck Carbyne phenyl Ib
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.008871
C 0.000000 0.000000 1.878305
P -0.005863 2.413417 -0.375516
P 0.005863 -2.413417 -0.375516
P 2.399577 -0.360284 -0.285082
P -2.399577 0.360284 -0.285082
H 0.000000 0.000000 -1.886745
C.dz 2.821471 -2.201924 -0.126856
C.dz -2.821471 2.201924 -0.126856
C.dz 1.740374 -3.036907 -0.844150
C.dz -1.740374 3.036907 -0.844150
C.dz 3.198754 -0.001685 -1.933040
C.dz -3.198754 0.001685 -1.933040
C.dz 3.677077 0.365944 0.859027
C.dz -3.677077 -0.365944 0.859027
C.dz -0.964032 -3.227443 -1.745272
C.dz 0.964032 3.227443 -1.745272
C.dz -0.408306 -3.571494 1.025762
C.dz 0.408306 3.571494 1.025762
C.dzp 0.000000 0.000000 3.306677
H.dz 3.726660 1.453496 0.695121
H.dz -3.726660 -1.453496 0.695121
H.dz 3.367576 0.188628 1.900118
H.dz -3.367576 -0.188628 1.900118
H.dz 4.672191 -0.075105 0.680531
H.dz -4.672191 0.075105 0.680531
H.dz 2.638502 -0.525521 -2.721669
H.dz -2.638502 0.525521 -2.721669
H.dz 3.136169 1.078361 -2.135294
H.dz -3.136169 -1.078361 -2.135294
H.dz 4.256011 -0.317259 -1.943568
H.dz -4.256011 0.317259 -1.943568
H.dz 2.831907 -2.432686 0.953191
H.dz -2.831907 2.432686 0.953191
H.dz 3.828019 -2.403066 -0.534459
H.dz -3.828019 2.403066 -0.534459
H.dz -1.833076 2.917507 -1.938304
H.dz 1.833076 -2.917507 -1.938304
H.dz -1.828518 4.111786 -0.607882
H.dz 1.828518 -4.111786 -0.607882
H.dz 0.300246 4.625530 0.719840
H.dz -0.300246 -4.625530 0.719840
H.dz 1.443512 3.381808 1.347899
H.dz -1.443512 -3.381808 1.347899
H.dz -0.253018 3.358086 1.878560
H.dz 0.253018 -3.358086 1.878560
H.dz 0.644134 4.274207 -1.887505
H.dz -0.644134 -4.274207 -1.887505
H.dz 0.809367 2.658372 -2.674364
H.dz -0.809367 -2.658372 -2.674364
H.dz 2.035212 3.211837 -1.491041
H.dz -2.035212 -3.211837 -1.491041
C.dzp -0.897269 0.808515 4.044695
C.dzp 0.897269 -0.808515 4.044695
C.dzp -0.894818 0.806701 5.434548
C.dzp 0.894818 -0.806701 5.434548
C.dzp 0.000000 0.000000 6.142508
H.dzp -1.597901 1.442634 3.500440
H.dzp 1.597901 -1.442634 3.500440
H.dzp -1.598827 1.441284 5.974195
H.dzp 1.598827 -1.441284 5.974195
H.dzp 0.000000 0.000000 7.232801
Total Bonding Energy:
-12.214536558885680 hartree
-7664.74 kcal/mol
-32069.26 kJ/mol
Total Charge: -0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00001601 0.00100000
gradient max 0.00122332 0.00300000
gradient rms 0.00026122 0.00200000
bond step max 0.00115196 0.01000000
bond step rms 0.00017424 0.00666667
angular step max 0.24364176 0.75000000
angular step rms 0.05032829 0.50000000
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Sep08-2000 17:42:15
CarbyneMesithyl Ia
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W -0.001559 0.003896 -0.002012
C 1.880437 0.001127 -0.003330
P -0.463038 2.404877 0.002386
P -0.464966 -2.397049 -0.019265
P -0.437468 -0.313772 -2.386612
P -0.443028 0.333047 2.381450
H -1.891347 0.011754 -0.006237
C.dz -0.389691 -2.152811 -2.853515
C.dz -0.387357 2.173966 2.839127
C.dz -1.052327 -2.980444 -1.733940
C.dz -1.043329 3.001155 1.715728
C.dz -2.126726 0.099700 -3.068047
C.dz -2.135437 -0.073327 3.058204
C.dz 0.619302 0.408366 -3.741330
C.dz 0.608820 -0.383246 3.742778
C.dz -1.821577 -3.183249 0.994328
C.dz -1.831332 3.180083 -1.005283
C.dz 0.897075 -3.622904 0.327658
C.dz 0.887507 3.636886 -0.369615
C.dzp 3.323018 0.018476 -0.015438
H.dz 0.454964 1.496821 -3.773449
H.dz 0.449625 -1.472355 3.776349
H.dz 1.679436 0.228383 -3.512871
H.dz 1.668257 -0.198292 3.516916
H.dz 0.364589 -0.027264 -4.722191
H.dz 0.349074 0.054071 4.721541
H.dz -2.889626 -0.408446 -2.460420
H.dz -2.894736 0.434117 2.445531
H.dz -2.297200 1.183133 -2.991320
H.dz -2.307009 -1.156910 2.984038
H.dz -2.211743 -0.209980 -4.123806
H.dz -2.224164 0.240314 4.112499
H.dz 0.670496 -2.435105 -2.965370
H.dz 0.674269 2.450345 2.951744
H.dz -0.891071 -2.309844 -3.824945
H.dz -0.889353 2.337891 3.809114
H.dz -2.139045 2.864486 1.735578
H.dz -2.146947 -2.834976 -1.752668
H.dz -0.831415 4.079351 1.823342
H.dz -0.848785 -4.059653 -1.847245
H.dz 0.518547 4.672072 -0.276350
H.dz 0.532991 -4.660235 0.239246
H.dz 1.248606 3.461139 -1.394611
H.dz 1.277755 -3.445721 1.345224
H.dz 1.731864 3.477172 0.315386
H.dz 1.724925 -3.455120 -0.374802
H.dz -2.022178 4.213697 -0.667814
H.dz -2.009500 -4.216958 0.655687
H.dz -2.744128 2.576580 -0.891818
H.dz -2.738444 -2.584309 0.889109
H.dz -1.540254 3.201266 -2.066657
H.dz -1.522517 -3.204400 2.053537
C.dzp 4.068445 0.833352 0.890112
C.dzp 4.074274 -0.759532 -0.944279
C.dzp 5.459059 0.869274 0.835052
C.dzp 5.467099 -0.696631 -0.963789
C.dzp 6.189765 0.116994 -0.086501
C.dz 3.377611 1.680133 1.933701
C.dz 3.393664 -1.664254 -1.945097
H.dzp 5.991741 1.514848 1.538108
H.dzp 6.006485 -1.301762 -1.696385
C.dz 7.700665 0.183253 -0.125842
H.dz 2.307147 -1.547762 -1.870732
H.dz 3.713217 -1.423876 -2.974196
H.dz 3.650463 -2.721067 -1.751267
H.dz 2.298818 1.695463 1.744434
H.dz 3.548897 1.267272 2.944101
H.dz 3.765487 2.713211 1.922042
H.dz 8.097382 -0.404063 -0.969852
H.dz 8.047055 1.225739 -0.242185
H.dz 8.138832 -0.218296 0.805948
Total Bonding Energy:
-13.966032748336870 hartree
-8763.82 kcal/mol
-36667.82 kJ/mol
Total Charge: 0.00
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00001890 0.00100000
gradient max 0.00346726 0.00500000
gradient rms 0.00055851 0.00333333
bond step max 0.00049289 0.01000000
bond step rms 0.00013171 0.00666667
angular step max 0.49128593 0.75000000
angular step rms 0.05139631 0.50000000
======
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Oct17-2000 18:48:30
/usr/aciclu4/JaX/FF/NEW/CH frag
CH Frag BP86
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 -0.055313
C 0.000000 0.000000 -1.873343
P 0.014240 2.400306 0.395727
P -2.387310 -0.369052 0.292959
P -0.014240 -2.400306 0.395727
P 2.387310 0.369052 0.292959
C.dz -2.822067 -2.209411 0.176743
C.dz 2.822067 2.209411 0.176743
C.dz -1.734552 -3.037728 0.888773
C.dz 1.734552 3.037728 0.888773
C.dz -3.229812 0.044506 1.918344
C.dz 3.229812 -0.044506 1.918344
C.dz -3.660119 0.329228 -0.881248
C.dz 3.660119 -0.329228 -0.881248
C.dz 0.995592 -3.266438 1.715977
C.dz -0.995592 3.266438 1.715977
C.dz 0.359151 -3.551936 -1.034694
C.dz -0.359151 3.551936 -1.034694
H.dzp 0.000000 0.000000 -2.965666
H.dz -3.691080 1.423872 -0.767512
H.dz 3.691080 -1.423872 -0.767512
H.dz -3.348110 0.094022 -1.909881
H.dz 3.348110 -0.094022 -1.909881
H.dz -4.661775 -0.089106 -0.682599
H.dz 4.661775 0.089106 -0.682599
H.dz -2.692474 -0.452286 2.741148
H.dz 2.692474 0.452286 2.741148
H.dz -3.178681 1.132054 2.082582
H.dz 3.178681 -1.132054 2.082582
H.dz -4.286290 -0.276690 1.914266
H.dz 4.286290 0.276690 1.914266
H.dz -2.851085 -2.458064 -0.898742
H.dz 2.851085 2.458064 -0.898742
H.dz -3.823251 -2.394196 0.604217
H.dz 3.823251 2.394196 0.604217
H.dz 1.819678 2.919872 1.983734
H.dz -1.819678 -2.919872 1.983734
H.dz 1.816272 4.113657 0.651887
H.dz -1.816272 -4.113657 0.651887
H.dz -0.264442 4.610106 -0.735943
H.dz 0.264442 -4.610106 -0.735943
H.dz -1.382059 3.352281 -1.388802
H.dz 1.382059 -3.352281 -1.388802
H.dz 0.337388 3.324364 -1.855339
H.dz -0.337388 -3.324364 -1.855339
H.dz -0.670468 4.315345 1.834007
H.dz 0.670468 -4.315345 1.834007
H.dz -0.878461 2.732637 2.671781
H.dz 0.878461 -2.732637 2.671781
H.dz -2.057911 3.250636 1.426119
H.dz 2.057911 -3.250636 1.426119
Total Bonding Energy:
-9.570659279908243 hartree
-6005.68 kcal/mol
-25127.77 kJ/mol
Total Charge: -0.00
Spin Polarisation: 1.00
Spin Density:
# Atom Spin
------
1 W 0.6827
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00008489 0.00100000
gradient max 0.00287353 0.00500000
gradient rms 0.00070709 0.00333333
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CH
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Oct18-2000 00:26:40
/usr/aciclu4/JaX/FF/NEW/NO frag
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 -0.037502
N 0.000000 0.000000 -1.860844
P 0.011858 2.407288 0.355130
P -2.390700 -0.370186 0.279092
P -0.011858 -2.407288 0.355130
P 2.390700 0.370186 0.279092
C.dz -2.819138 -2.215563 0.213975
C.dz 2.819138 2.215563 0.213975
C.dz -1.714010 -3.029543 0.915886
C.dz 1.714010 3.029543 0.915886
C.dz -3.273629 0.102555 1.863548
C.dz 3.273629 -0.102555 1.863548
C.dz -3.624234 0.279769 -0.963537
C.dz 3.624234 -0.279769 -0.963537
C.dz 1.048772 -3.326083 1.593764
C.dz -1.048772 3.326083 1.593764
C.dz 0.267054 -3.508570 -1.134258
C.dz -0.267054 3.508570 -1.134258
O 0.000000 0.000000 -3.080665
H.dz -3.687361 1.374942 -0.868538
H.dz 3.687361 -1.374942 -0.868538
H.dz -3.264301 0.038126 -1.975498
H.dz 3.264301 -0.038126 -1.975498
H.dz -4.623591 -0.159925 -0.804458
H.dz 4.623591 0.159925 -0.804458
H.dz -2.764629 -0.373937 2.715725
H.dz 2.764629 0.373937 2.715725
H.dz -3.217095 1.193971 1.995311
H.dz 3.217095 -1.193971 1.995311
H.dz -4.331663 -0.210386 1.838154
H.dz 4.331663 0.210386 1.838154
H.dz -2.872834 -2.488419 -0.854999
H.dz 2.872834 2.488419 -0.854999
H.dz -3.810637 -2.394201 0.666045
H.dz 3.810637 2.394201 0.666045
H.dz 1.765130 2.883697 2.009787
H.dz -1.765130 -2.883697 2.009787
H.dz 1.805510 4.110483 0.707175
H.dz -1.805510 -4.110483 0.707175
H.dz -0.129140 4.573258 -0.880548
H.dz 0.129140 -4.573258 -0.880548
H.dz -1.289686 3.344560 -1.508077
H.dz 1.289686 -3.344560 -1.508077
H.dz 0.433810 3.216223 -1.930705
H.dz -0.433810 -3.216223 -1.930705
H.dz -0.718451 4.375016 1.689931
H.dz 0.718451 -4.375016 1.689931
H.dz -0.981104 2.826218 2.572402
H.dz 0.981104 -2.826218 2.572402
H.dz -2.096852 3.309568 1.256160
H.dz 2.096852 -3.309568 1.256160
Total Bonding Energy:
-9.694468876683626 hartree
-6083.37 kcal/mol
-25452.83 kJ/mol
Total Charge: -0.00
Spin Polarisation: 1.00
Spin Density:
# Atom Spin
------
1 W 0.7719
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00006332 0.00100000
gradient max 0.00221906 0.00500000
gradient rms 0.00058057 0.00333333
======
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Oct17-2000 21:44:28
/usr/aciclu4/JaX/FF/NEW/N frag
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 -0.067407
N 0.000000 0.000000 -1.809605
P 0.015985 2.407200 0.417776
P -2.398740 -0.387239 0.302853
P -0.015985 -2.407200 0.417776
P 2.398740 0.387239 0.302853
C.dz -2.817819 -2.233348 0.245936
C.dz 2.817819 2.233348 0.245936
C.dz -1.716933 -3.042736 0.960710
C.dz 1.716933 3.042736 0.960710
C.dz -3.313829 0.112471 1.861231
C.dz 3.313829 -0.112471 1.861231
C.dz -3.597580 0.251226 -0.978198
C.dz 3.597580 -0.251226 -0.978198
C.dz 1.060042 -3.350404 1.625580
C.dz -1.060042 3.350404 1.625580
C.dz 0.261575 -3.469537 -1.102040
C.dz -0.261575 3.469537 -1.102040
H.dz -3.665524 1.346794 -0.891579
H.dz 3.665524 -1.346794 -0.891579
H.dz -3.198540 0.004397 -1.973816
H.dz 3.198540 -0.004397 -1.973816
H.dz -4.599805 -0.191261 -0.846166
H.dz 4.599805 0.191261 -0.846166
H.dz -2.822225 -0.348168 2.731957
H.dz 2.822225 0.348168 2.731957
H.dz -3.260745 1.206418 1.973044
H.dz 3.260745 -1.206418 1.973044
H.dz -4.370858 -0.202595 1.816597
H.dz 4.370858 0.202595 1.816597
H.dz -2.860402 -2.510545 -0.822347
H.dz 2.860402 2.510545 -0.822347
H.dz -3.813057 -2.411626 0.689132
H.dz 3.813057 2.411626 0.689132
H.dz 1.783190 2.904305 2.054309
H.dz -1.783190 -2.904305 2.054309
H.dz 1.797924 4.122947 0.741724
H.dz -1.797924 -4.122947 0.741724
H.dz -0.118192 4.540582 -0.878636
H.dz 0.118192 -4.540582 -0.878636
H.dz -1.285458 3.295711 -1.467583
H.dz 1.285458 -3.295711 -1.467583
H.dz 0.434696 3.142913 -1.888560
H.dz -0.434696 -3.142913 -1.888560
H.dz -0.731494 4.402021 1.698328
H.dz 0.731494 -4.402021 1.698328
H.dz -1.003848 2.874376 2.616474
H.dz 1.003848 -2.874376 2.616474
H.dz -2.103076 3.324150 1.273486
H.dz 2.103076 -3.324150 1.273486
Total Bonding Energy:
-9.443562893687991 hartree
-5925.93 kcal/mol
-24794.07 kJ/mol
Total Charge: -0.00
Spin Polarisation: 1.00
Spin Density:
# Atom Spin
------
1 W 0.4518
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00030596 0.00100000
gradient max 0.00480186 0.00500000
gradient rms 0.00104760 0.00333333
======
aciclu4
/usr/aciclu4/JaX/FF/NEW/CPh/Frag
++++++++++++++++++++++++++++++++++++++++++++
ADF 2000.02 RunTime: Nov06-2000 09:49:40
/usr/aciclu4/JaX/FF/NEW/CPh frag
GEOMETRY OPTIMIZATION
Final Geometry (x,y,z in Angstrom)
W 0.000000 0.000000 0.057957
C 0.000000 0.000000 1.891259
P -0.015527 2.399250 -0.414476
P 0.015527 -2.399250 -0.414476
P 2.385175 -0.367629 -0.312580
P -2.385175 0.367629 -0.312580
C.dz 2.824800 -2.203591 -0.161845
C.dz -2.824800 2.203591 -0.161845
C.dz 1.744441 -3.046016 -0.868167
C.dz -1.744441 3.046016 -0.868167
C.dz 3.194199 0.007710 -1.964203
C.dz -3.194199 -0.007710 -1.964203
C.dz 3.672050 0.369906 0.819672
C.dz -3.672050 -0.369906 0.819672
C.dz -0.964900 -3.233678 -1.776543
C.dz 0.964900 3.233678 -1.776543
C.dz -0.419809 -3.559978 0.988521
C.dz 0.419809 3.559978 0.988521
C.dzp 0.000000 0.000000 3.319381
H.dz 3.715408 1.457341 0.652586
H.dz -3.715408 -1.457341 0.652586
H.dz 3.369319 0.192634 1.862835
H.dz -3.369319 -0.192634 1.862835
H.dz 4.667254 -0.068775 0.633701
H.dz -4.667254 0.068775 0.633701
H.dz 2.645600 -0.512085 -2.764971
H.dz -2.645600 0.512085 -2.764971
H.dz 3.134742 1.090376 -2.154983
H.dz -3.134742 -1.090376 -2.154983
H.dz 4.252319 -0.307617 -1.970490
H.dz -4.252319 0.307617 -1.970490
H.dz 2.848094 -2.434530 0.917469
H.dz -2.848094 2.434530 0.917469
H.dz 3.829308 -2.392897 -0.579496
H.dz -3.829308 2.392897 -0.579496
H.dz -1.845663 2.953867 -1.964151
H.dz 1.845663 -2.953867 -1.964151
H.dz -1.821371 4.116209 -0.606443
H.dz 1.821371 -4.116209 -0.606443
H.dz 0.318465 4.614905 0.681291
H.dz -0.318465 -4.614905 0.681291
H.dz 1.454906 3.359883 1.305141
H.dz -1.454906 -3.359883 1.305141
H.dz -0.240735 3.349662 1.842886
H.dz 0.240735 -3.349662 1.842886
H.dz 0.647262 4.284002 -1.900983
H.dz -0.647262 -4.284002 -1.900983
H.dz 0.815736 2.687255 -2.720631
H.dz -0.815736 -2.687255 -2.720631
H.dz 2.034449 3.211772 -1.515671
H.dz -2.034449 -3.211772 -1.515671
C.dzp -0.896720 0.809893 4.053863
C.dzp 0.896720 -0.809893 4.053863
C.dzp -0.893855 0.808565 5.443533
C.dzp 0.893855 -0.808565 5.443533
C.dzp 0.000000 0.000000 6.152033
H.dzp -1.596331 1.441941 3.506057
H.dzp 1.596331 -1.441941 3.506057
H.dzp -1.596227 1.444948 5.983648
H.dzp 1.596227 -1.444948 5.983648
H.dzp 0.000000 0.000000 7.239242
Total Bonding Energy:
-12.059349123262550 hartree
-7567.36 kcal/mol
-31661.82 kJ/mol
Total Charge: -0.00
Spin Polarisation: 1.00
Spin Density:
# Atom Spin
------
1 W 0.6947
Summary Geometry Optimization (Upper Bounds):
Item Value Criterion
------
change in energy -0.00013875 0.00100000
gradient max 0.00296264 0.00300000
gradient rms 0.00063656 0.00200000
======