Dear all
I am partially optimizing a structure by fixing some dihedral angles using a DFT calculation. The structure requires the use of cvr_scaling because when I run the calculation it give the following error.
!!There are insufficient internal variables: expected 617 got 618
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
that error can be corrected by using a cvr_scaling = 2. What seems to be a problem now is that it looks like when I introduce cvr_scaling in the zcoord block the programs ability to keep the dihedral angles constant is disabled. that is so because the code runs without an error but when you check the output the angles are not fixed. The input file is as follows:
Input
echo
memory total 10000 Mb
start p3ht_8_p
charge 0
geometry units angstroms print xyz autosym
C -6.13339 0.95187 -0.04048
C -4.95385 1.75319 0.26251
C -3.83965 0.93755 0.35900
S -4.24768 -0.70888 0.18597
C -5.91406 -0.41720 -0.17287
H -7.11463 1.38897 -0.17738
C -4.90042 3.26307 0.44816
C -6.25300 3.95089 0.30665
H -4.19920 3.68709 -0.28295
H -4.48805 3.47513 1.44407
C -6.23579 5.46092 0.56978
H -6.96008 3.48717 1.00517
H -6.63621 3.77624 -0.70654
C -7.67603 5.97402 0.46979
H -5.59701 5.96968 -0.16202
H -5.82832 5.67150 1.56577
C -7.82821 7.47200 0.70876
H -8.29428 5.43535 1.19915
H -8.07214 5.72961 -0.52387
C -9.29688 7.86648 0.60324
H -7.24605 8.03503 -0.02906
H -7.45100 7.73915 1.70216
H -9.69871 7.61635 -0.38471
H -9.42253 8.94146 0.75984
H -9.89690 7.34038 1.35384
C -6.88894 -1.49051 -0.53577
S -8.60513 -1.18973 -0.46163
C -9.10345 -2.74938 -1.02797
C -7.93084 -3.49317 -1.24289
C -6.65667 -2.80449 -0.98130
C -10.55733 -3.14770 -1.25620
H -7.95641 -4.51691 -1.59649
S -10.91428 -4.66022 -2.05798
C -12.65287 -4.50721 -2.12811
C -12.94419 -3.31737 -1.45776
C -11.78890 -2.52036 -0.94913
C -13.59614 -5.52650 -2.80953
H -13.96639 -2.98476 -1.32594
C -5.24376 -3.38611 -1.15392
C -4.98567 -4.75228 -1.80060
H -4.79375 -3.42826 -0.15311
H -4.67621 -2.66250 -1.75463
C -3.45382 -5.03117 -1.83910
H -5.38534 -4.76916 -2.81980
H -5.48375 -5.54244 -1.22919
C -3.07959 -6.36243 -2.50720
H -3.05824 -5.02530 -0.81467
H -2.94694 -4.21588 -2.37238
C -1.56132 -6.61095 -2.50776
H -3.44207 -6.36445 -3.54148
H -3.57704 -7.18558 -1.98227
C -1.20120 -7.94199 -3.15869
H -1.17826 -6.60714 -1.48026
H -1.04664 -5.80529 -3.04513
H -1.67526 -8.77828 -2.63498
H -0.11743 -8.10173 -3.13272
H -1.51831 -7.96750 -4.20614
C -11.95008 -1.17280 -0.20335
C -13.38940 -0.68543 0.10477
H -11.45969 -0.39768 -0.80522
H -11.41057 -1.24784 0.74966
C -13.44230 0.66773 0.86477
H -13.91019 -1.44238 0.70286
H -13.94361 -0.57498 -0.83485
C -14.88748 1.12423 1.16927
H -12.94274 1.44194 0.26951
H -12.88982 0.58095 1.80822
C -14.95687 2.46136 1.92803
H -15.39335 0.35459 1.76442
H -15.44301 1.22214 0.22893
C -16.39423 2.89742 2.20738
H -14.46028 3.24856 1.34898
H -14.42602 2.37844 2.88355
H -16.95539 3.03764 1.27770
H -16.40778 3.84979 2.75024
H -16.92276 2.15915 2.81928
C -2.40977 1.31755 0.61184
H -2.26328 2.40265 0.57394
H -1.74457 0.88012 -0.14158
H -2.08401 0.97678 1.60038
S -15.35327 -5.24433 -2.98523
C -15.74071 -6.72775 -3.85327
C -14.52068 -7.41884 -3.96300
C -13.30425 -6.78148 -3.39593
C -17.15089 -7.16344 -4.39233
H -14.46611 -8.38694 -4.44792
C -11.88712 -7.39926 -3.41688
C -11.55777 -8.64381 -4.26082
H -11.60838 -7.61385 -2.37586
H -11.21590 -6.62465 -3.79915
C -10.02776 -8.95464 -4.23637
H -11.86812 -8.47845 -5.29800
H -12.10608 -9.51355 -3.88299
C -9.63595 -10.12615 -5.15609
H -9.71484 -9.18268 -3.20905
H -9.46616 -8.06295 -4.54437
C -8.12549 -10.42252 -5.17248
H -9.95810 -9.90075 -6.17920
H -10.16955 -11.02833 -4.83644
C -7.79124 -11.58865 -6.10083
H -7.77383 -10.66469 -4.16269
H -7.56775 -9.53895 -5.50529
H -8.30910 -12.50194 -5.79004
H -6.71511 -11.79550 -6.09268
H -8.08006 -11.36635 -7.13345
S -17.24919 -8.53582 -5.53720
C -18.99464 -8.58814 -5.76631
C -19.48421 -7.52347 -4.98262
C -18.48386 -6.70302 -4.17919
H -20.54438 -7.29672 -4.94026
C -18.88938 -5.50956 -3.23410
C -20.40246 -5.17493 -3.00102
H -18.40978 -4.60488 -3.62945
H -18.44543 -5.71218 -2.25082
C -20.66395 -3.97246 -2.02372
H -20.91266 -6.05736 -2.59788
H -20.87455 -4.93789 -3.96152
C -22.16978 -3.64198 -1.81042
H -20.16442 -3.07516 -2.40923
H -20.21645 -4.19277 -1.04663
C -22.43102 -2.44453 -0.86691
H -22.67878 -4.52139 -1.39851
H -22.63313 -3.42384 -2.77964
C -23.92191 -2.13213 -0.70436
H -21.93307 -1.54569 -1.24908
H -22.01294 -2.64738 0.12615
H -24.38145 -1.86687 -1.66227
H -24.06826 -1.28347 -0.02425
H -24.46715 -2.98494 -0.28680
C -19.74159 -9.65791 -6.67709
S -21.50364 -9.80315 -6.77952
C -21.60836 -11.22443 -7.91259
C -20.30763 -11.48780 -8.19375
C -19.24803 -10.67107 -7.53973
H -20.06955 -12.30067 -8.88647
C -22.90484 -11.96276 -8.47296
C -17.78793 -10.95621 -7.80167
C -17.50645 -12.16834 -8.70677
H -17.30718 -11.13940 -6.83598
H -17.33664 -10.06703 -8.25638
C -16.01641 -12.49764 -8.74856
H -17.86954 -11.96938 -9.72402
H -18.04592 -13.04982 -8.33686
C -15.73640 -13.74561 -9.58916
H -15.65806 -12.66386 -7.72571
H -15.46354 -11.64320 -9.15485
C -14.24694 -14.08994 -9.57735
H -16.07108 -13.58235 -10.62083
H -16.31075 -14.59311 -9.19459
C -13.95606 -15.35437 -10.36933
H -13.90653 -14.22952 -8.54458
H -13.67006 -13.25875 -9.99914
H -14.50886 -16.20779 -9.96371
H -12.88820 -15.59092 -10.32546
H -14.23438 -15.23184 -11.42071
S -22.97882 -13.44711 -9.47002
C -24.78411 -13.56765 -9.65000
C -25.25714 -12.45160 -8.94128
C -24.21725 -11.59050 -8.28122
C -25.58431 -14.70358 -10.44208
S -27.38988 -14.73456 -10.63979
C -27.46798 -16.20631 -11.57486
C -26.19074 -16.67048 -11.73850
C -25.13432 -15.86638 -11.11566
C -28.72175 -16.90222 -12.13711
H -28.45760 -17.82444 -12.69448
H -29.27188 -16.29078 -12.86185
H -29.41816 -17.24065 -11.36083
H -26.02336 -17.58927 -12.30022
H -26.31875 -12.23624 -8.85928
C -23.70517 -16.31648 -11.21831
C -23.49802 -17.55832 -12.08195
H -23.34428 -16.53555 -10.20869
H -23.11365 -15.50431 -11.64796
C -22.04082 -17.97348 -12.11098
H -23.83980 -17.37563 -13.11160
H -24.08716 -18.40393 -11.69790
C -21.95133 -19.21755 -12.96984
H -21.68818 -18.18442 -11.09492
H -21.42174 -17.16989 -12.52429
C -20.53495 -19.74097 -13.07438
H -22.33704 -19.00001 -13.97448
H -22.59718 -19.99765 -12.54513
C -20.58131 -21.00179 -13.91470
H -20.13469 -19.95800 -12.07746
H -19.88472 -18.99048 -13.53837
H -21.26521 -21.73044 -13.46482
H -19.59337 -21.45524 -13.99985
H -20.95434 -20.77123 -14.91865
C -24.44679 -10.40058 -7.42345
C -25.84437 -10.09407 -7.13150
H -23.99701 -9.50584 -7.87365
H -23.98035 -10.59394 -6.44775
C -25.86040 -8.98224 -6.11399
H -26.34209 -10.98398 -6.72532
H -26.36897 -9.79105 -8.04522
C -27.32027 -8.90041 -5.89117
H -25.44173 -8.04095 -6.49464
H -25.32755 -9.22768 -5.18392
C -27.66372 -7.82120 -4.94417
H -27.67942 -9.86277 -5.49852
H -27.82457 -8.72645 -6.85198
C -29.16913 -7.90164 -4.92725
H -27.29932 -6.85069 -5.30188
H -27.21440 -8.01441 -3.96238
H -29.54786 -7.70495 -5.90847
H -29.55739 -7.17635 -4.24307
H -29.47054 -8.88069 -4.61822
end
basis
* library 3-21G
end
driver
maxiter 10000
end
dft
xc b3lyp
mult 1
end
geometry adjust
zcoord
torsion 4 5 26 27 180.0 alpha constant
torsion 27 28 31 33 180.0 beta constant
torsion 33 34 37 81 180.0 gamma constant
torsion 81 82 85 106 180.0 delta constant
torsion 106 107 130 131 180.0 zeta constant
torsion 131 132 136 156 180.0 eta constant
torsion 156 157 160 161 180.0 theta constant
end
end
title "p3ht 8 plana optimisation "
task dft optimize
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