AMBER Archive (2007)
Subject: AMBER: SCF convergence issues

From: Steven Winfield (saw44_at_cam.ac.uk)
Date: Fri Feb 23 2007 - 05:27:38 CST

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Dear all,

I'm running some preliminary hybrid QM/MM simulations on pure water (see
attached files) using a fully patched and tested AMBER 9, but I seem to
be getting a lot of SCF calculations not converging. The quantum region
doesn't seem to have any close contacts (see quantum_region.pdb). I
turned the verbosity up to level 3 and the output is slightly confusing...

It seems one set of SCF iterations converges successfully, and it is
then reported that the forces are returned (which get dumped to
forcedump.dat) but then several more SCF iteration cycles are run, one
of which fails to converge.

So my questions are:
Why the extra SCF cycles?
Are the converged quantum forces really dumped to 'forcedump.dat' after
the first set of iterations, or only after the last set (despite the
output from 'NSTEP = 0' being printed after the first set)

Any thoughts would be greatly appreciated.

Steve Winfield.

LOTF generated input file for sander
&cntrl
imin = 0,
nstlim = 1,
ntb = 1,
ntp = 0,
irest = 0,
ntx = 1,
ntpr = 0,
ntwr = 0,
ntwx = 0,
ntwe = 0,
ntt = 0,
ntc= 2,
ntf = 2,
ifqnt = 1,
dt = 0.00050000,
cut = 6.50000000
/
&qmmm
iqmatoms(1) = 1,
iqmatoms(2) = 3,
iqmatoms(3) = 2,
iqmatoms(4) = 802,
iqmatoms(5) = 212,
iqmatoms(6) = 213,
iqmatoms(7) = 1213,
iqmatoms(8) = 1215,
iqmatoms(9) = 1214,
iqmatoms(10) = 803,
iqmatoms(11) = 826,
iqmatoms(12) = 827,
iqmatoms(13) = 74,
iqmatoms(14) = 211,
iqmatoms(15) = 590,
iqmatoms(16) = 828,
iqmatoms(17) = 73,
iqmatoms(18) = 75,
iqmatoms(19) = 412,
iqmatoms(20) = 413,
iqmatoms(21) = 414,
iqmatoms(22) = 589,
iqmatoms(23) = 591,
iqmatoms(24) = 142,
iqmatoms(25) = 143,
iqmatoms(26) = 804,
iqmatoms(27) = 933,
iqmatoms(28) = 931,
iqmatoms(29) = 630,
iqmatoms(30) = 1046,
iqmatoms(31) = 144,
iqmatoms(32) = 90,
iqmatoms(33) = 462,
iqmatoms(34) = 837,
iqmatoms(35) = 1180,
iqmatoms(36) = 628,
iqmatoms(37) = 442,
iqmatoms(38) = 705,
iqmatoms(39) = 1045,
iqmatoms(40) = 1047,
iqmatoms(41) = 587,
iqmatoms(42) = 624,
iqmatoms(43) = 865,
iqmatoms(44) = 622,
iqmatoms(45) = 866,
iqmatoms(46) = 598,
iqmatoms(47) = 932,
iqmatoms(48) = 88,
iqmatoms(49) = 460,
iqmatoms(50) = 835,
iqmatoms(51) = 1181,
iqmatoms(52) = 1182,
iqmatoms(53) = 629,
iqmatoms(54) = 443,
iqmatoms(55) = 444,
iqmatoms(56) = 703,
iqmatoms(57) = 586,
iqmatoms(58) = 867,
iqmatoms(59) = 623,
iqmatoms(60) = 599,
iqmatoms(61) = 600,
iqmatoms(62) = 89,
iqmatoms(63) = 461,
iqmatoms(64) = 836,
iqmatoms(65) = 704,
iqmatoms(66) = 588,
qmcharge = 0,
qmtheory = 1,
qmshake = 0,
qmcut = 3.50000000,
idc = 0,
scfconv = 0.00000100,
pseudo_diag = 0,
verbosity = 3,
itrmax = 1000
/
&debugf
do_debugf = 1,
dumpfrc = 1
/

          -------------------------------------------------------
          Amber 9 SANDER 2006
          -------------------------------------------------------

| Run on 02/22/2007 at 14:37:45
[-O]verwriting output

Here is the input file:

LOTF generated input file for sander
&cntrl
imin = 0,
nstlim = 1,
ntb = 1,
ntp = 0,
irest = 0,
ntx = 1,
ntpr = 0,
ntwr = 0,
ntwx = 0,
ntwe = 0,
ntt = 0,
ntc= 2,
ntf = 2,
ifqnt = 1,
dt = 0.00050000,
cut = 6.50000000
/
&qmmm
iqmatoms(1) = 1,
iqmatoms(2) = 3,
iqmatoms(3) = 2,
iqmatoms(4) = 802,
iqmatoms(5) = 212,
iqmatoms(6) = 213,
iqmatoms(7) = 1213,
iqmatoms(8) = 1215,
iqmatoms(9) = 1214,
iqmatoms(10) = 803,
iqmatoms(11) = 826,
iqmatoms(12) = 827,
iqmatoms(13) = 74,
iqmatoms(14) = 211,
iqmatoms(15) = 590,
iqmatoms(16) = 828,
iqmatoms(17) = 73,
iqmatoms(18) = 75,
iqmatoms(19) = 412,
iqmatoms(20) = 413,
iqmatoms(21) = 414,
iqmatoms(22) = 589,
iqmatoms(23) = 591,
iqmatoms(24) = 142,
iqmatoms(25) = 143,
iqmatoms(26) = 804,
iqmatoms(27) = 933,
iqmatoms(28) = 931,
iqmatoms(29) = 630,
iqmatoms(30) = 1046,
iqmatoms(31) = 144,
iqmatoms(32) = 90,
iqmatoms(33) = 462,
iqmatoms(34) = 837,
iqmatoms(35) = 1180,
iqmatoms(36) = 628,
iqmatoms(37) = 442,
iqmatoms(38) = 705,
iqmatoms(39) = 1045,
iqmatoms(40) = 1047,
iqmatoms(41) = 587,
iqmatoms(42) = 624,
iqmatoms(43) = 865,
iqmatoms(44) = 622,
iqmatoms(45) = 866,
iqmatoms(46) = 598,
iqmatoms(47) = 932,
iqmatoms(48) = 88,
iqmatoms(49) = 460,
iqmatoms(50) = 835,
iqmatoms(51) = 1181,
iqmatoms(52) = 1182,
iqmatoms(53) = 629,
iqmatoms(54) = 443,
iqmatoms(55) = 444,
iqmatoms(56) = 703,
iqmatoms(57) = 586,
iqmatoms(58) = 867,
iqmatoms(59) = 623,
iqmatoms(60) = 599,
iqmatoms(61) = 600,
iqmatoms(62) = 89,
iqmatoms(63) = 461,
iqmatoms(64) = 836,
iqmatoms(65) = 704,
iqmatoms(66) = 588,
qmcharge = 0,
qmtheory = 1,
qmshake = 0,
qmcut = 3.50000000,
idc = 0,
scfconv = 0.00000100,
pseudo_diag = 0,
verbosity = 3,
itrmax = 1000
/
&debugf
do_debugf = 1,
dumpfrc = 1
/

--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 12.069
| New format PARM file being parsed.
| Version = 1.000 Date = 01/17/07 Time = 17:17:44
NATOM = 1377 NTYPES = 2 NBONH = 1377 MBONA = 0
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 1836 NRES = 460
NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2
NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 1
IFBOX = 1 NMXRS = 3 IFCAP = 0 NEXTRA = 0
NCOPY = 0

BOX TYPE: RECTILINEAR

--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

watbox25

General flags:
imin = 0, nmropt = 0

Nature and format of input:
ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
     ntxo = 1, ntpr = 0, ntrx = 1, ntwr = 0
     iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
     ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0

Potential function:
     ntf = 2, ntb = 1, igb = 0, nsnb = 25
     ipol = 0, gbsa = 0, iesp = 0
     dielc = 1.00000, cut = 6.50000, intdiel = 1.00000
     scnb = 2.00000, scee = 1.20000

Frozen or restrained atoms:
ibelly = 0, ntr = 0

Molecular dynamics:
nstlim = 1, nscm = 1000, nrespa = 1
t = 0.00000, dt = 0.00050, vlimit = 20.00000

SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
     vdwmeth = 1, eedmeth = 1, netfrc = 1
     Box X = 24.137 Box Y = 24.137 Box Z = 24.137
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 24 NFFT2 = 24 NFFT3 = 24
     Cutoff= 6.500 Tol =0.100E-04
     Ewald Coefficient = 0.43448
     Interpolation order = 4

QMMM options:
             ifqnt = True nquant = 66
              qmgb = 0 qmcharge = 0 adjust_q = 2
              spin = 1 qmcut = 3.5000 qmshake = 0
     lnk_atomic_no = 1 lnk_dis = 1.0900
          qmtheory = PM3 verbosity = 3
      tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT])
           scfconv = 0.100E-05 itrmax = 1000
      printcharges = False peptide_corr = False
    qmqmrij_incore = True qmmmrij_incore = True
  qmqm_erep_incore = True
       pseudo_diag = False
          qm_ewald = 1 qm_pme = True
            kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27

--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

watbox25
begin time read from input coords = 0.000 ps

Number of triangulated 3-point waters found: 437

Sum of charges from parm topology file = 0.00000000
Forcing neutrality...
QMMM: ADJUSTING CHARGES
QMMM: ----------------------------------------------------------------------
QMMM: adjust_q = 2
QMMM: Uniformally adjusting the charge of MM atoms to conserve total charge.
QMMM: qm_charge = 0
QMMM: QM atom RESP charge sum (inc MM link) = 0.000
QMMM: Adjusting each MM atom resp charge by = 0.000
QMMM: Sum of MM + QM region is now = 0.000
QMMM: ----------------------------------------------------------------------
DEBUG FORCE!; calling force routine
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 169896
| TOTAL SIZE OF NONBOND LIST = 169896

QMMM: Ewald - kmaxq(x,y,z) = 5 , 5 , 5
QMMM: Ewald - ksqmaxq = 27
QMMM: Ewald - Total number of k vectors = 309

QMMM: No. QMMM Pairs per QM atom: 137

--------------------------------------------------------------------------------
3.1 QM CALCULATION INFO
--------------------------------------------------------------------------------

QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 88

| QMMM: Parameter sets in use:
| QMMM: O : J.J.P.STEWART, JCC, 10, 209 (1989)
| QMMM: H : J.J.P.STEWART, JCC, 10, 209 (1989)

| QMMM: Estimated QM Dynamic Memory Usage (per thread)
| QMMM: ---------------------------------------------------
| QMMM: QM Atom Type Info : 1216 bytes
| QMMM: QM RESP Charge Storage : 528 bytes
| QMMM: QM Atom Number List : 264 bytes
| QMMM: Link Atom Pairs : 0 bytes
| QMMM: QM Atomic Number List : 264 bytes
| QMMM: QM-MM Pair List : 5248 bytes
| QMMM: QM Atom Mask : 2754 bytes
| QMMM: QM Coordinate Arrays : 45648 bytes
| QMMM: Scaled MM Charge Array : 11016 bytes
| QMMM: SCF Mulliken Charge Storage : 528 bytes
| QMMM: QM Ewald Arrays : 997272 bytes
| QMMM: QM Force Arrays : 34632 bytes
| QMMM: Density Matrix : 70224 bytes
| QMMM: Density Matrix Copies : 140448 bytes
| QMMM: Fock2 Density Matrix Workspace : 8448 bytes
| QMMM: Fock Matrix : 70224 bytes
| QMMM: Eigen Vector Storage : 139392 bytes
| QMMM: QM-QM Elec Repulsion Integrals : 377520 bytes
| QMMM: QM 2-Elec Repulsion Integrals : 269808 bytes
| QMMM: 1-Electron Matrix : 70224 bytes
| QMMM: _REAL_ parameter storage : 24864 bytes
| QMMM: integer parameter storage : 1848 bytes
| QMMM: QM-QM RIJ Eqns storage : 120120 bytes
| QMMM: QM-MM RIJ Eqns storage : 807752 bytes
| QMMM: _REAL_ Scratch arrays : 33840 bytes
| QMMM: Integer Scratch arrays : 16524 bytes
| QMMM: ---------------------------------------------------
| QMMM: Total Dynamic Memory Usage: 3.100 Mb

  QMMM: QM Region Cartesian Coordinates (*=link atom)
  QMMM: NO. ATOM X Y Z
  QMMM: 1 O 0.1286 0.1602 -0.3453
  QMMM: 2 H 0.1819 0.5553 0.5249
  QMMM: 3 H -0.6974 0.4838 -0.7050
  QMMM: 4 O -1.6718 2.2270 1.4332
  QMMM: 5 H -2.4602 1.9660 0.9573
  QMMM: 6 H -1.4596 3.0941 1.0879
  QMMM: 7 O -0.2058 -5.2311 -0.7440
  QMMM: 8 H -1.1198 -5.4333 -0.9441
  QMMM: 9 H -0.2186 -4.3155 -0.4652
  QMMM: 10 O 0.3274 -0.2916 2.7084
  QMMM: 11 H 1.2547 -0.3314 2.9425
  QMMM: 12 H -0.0877 0.1512 3.4486
  QMMM: 13 O -2.6732 1.0912 -1.7283
  QMMM: 14 H -1.9207 0.9407 -2.3003
  QMMM: 15 H -3.2855 0.3891 -1.9483
  QMMM: 16 O 1.3496 2.7423 2.1544
  QMMM: 17 H 0.7107 2.2494 1.6394
  QMMM: 18 H 2.1979 2.3922 1.8824
  QMMM: 19 O 1.8726 -1.1402 -4.2593
  QMMM: 20 H 2.1109 -0.3780 -4.7871
  QMMM: 21 H 2.6775 -1.3716 -3.7957
  QMMM: 22 O -4.5748 -0.3550 -3.0476
  QMMM: 23 H -5.2072 -0.9215 -3.4894
  QMMM: 24 H -3.8683 -0.9445 -2.7839
  QMMM: 25 O 4.8577 1.6332 -1.1920
  QMMM: 26 H 4.0156 1.9101 -0.8308
  QMMM: 27 H 5.2072 2.4183 -1.6137
  QMMM: 28 O 2.2091 2.2169 -0.8731
  QMMM: 29 H 2.0381 1.2768 -0.8159
  QMMM: 30 H 1.6648 2.5154 -1.6016
  QMMM: 31 O 2.7834 -0.6739 3.8900
  QMMM: 32 H 3.0319 -0.4507 4.7871
  QMMM: 33 H 3.3962 -1.3641 3.6364
  QMMM: 34 O 4.1301 -0.9126 -0.4899
  QMMM: 35 H 4.6443 -0.1064 -0.4474
  QMMM: 36 H 3.7339 -0.9901 0.3780
  QMMM: 37 O -4.0023 2.8667 -0.1914
  QMMM: 38 H -4.2289 3.6021 -0.7605
  QMMM: 39 H -3.5220 2.2637 -0.7589
  QMMM: 40 O 2.3042 -4.2443 0.5502
  QMMM: 41 H 1.7230 -4.8320 0.0674
  QMMM: 42 H 1.9948 -3.3661 0.3287
  QMMM: 43 O -2.3167 -1.9524 -1.9922
  QMMM: 44 H -1.8198 -2.0695 -1.1825
  QMMM: 45 H -1.8990 -2.5447 -2.6174
  QMMM: 46 O -0.2605 -2.4695 -0.0106
  QMMM: 47 H -0.9314 -2.6897 0.6357
  QMMM: 48 H -0.0377 -1.5576 0.1768
  QMMM: 49 O -2.5530 -3.2279 1.5132
  QMMM: 50 H -3.2250 -3.9057 1.5858
  QMMM: 51 H -3.0448 -2.4109 1.4303
  QMMM: 52 O 3.8305 1.7218 1.8368
  QMMM: 53 H 4.0332 0.8264 2.1078
  QMMM: 54 H 4.6162 2.0163 1.3761
  QMMM: 55 O 0.6153 3.1889 -2.8914
  QMMM: 56 H 1.0540 3.9470 -3.2776
  QMMM: 57 H -0.2079 3.5373 -2.5490
  QMMM: 58 O -2.3621 0.6941 3.6344
  QMMM: 59 H -2.1124 1.2469 2.8940
  QMMM: 60 H -1.6776 0.8435 4.2865
  QMMM: 61 O -1.5223 4.6740 -2.1098
  QMMM: 62 H -1.9204 5.4333 -2.5355
  QMMM: 63 H -1.4211 4.9379 -1.1953
  QMMM: 64 O -0.6746 0.8652 -3.4508
  QMMM: 65 H 0.0789 1.4546 -3.4858
  QMMM: 66 H -0.3522 0.0422 -3.8182

--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------

QMMM: Allocating qmmmrijdata array as 11 x 9179
QMMM: to hold min npairs of 137 and nquant per thread of 66
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1154071.3784319 -1154071.3784319 0.0000000000000
QMMM: 2 -1178494.0134120 -24422.634980073 0.48114415015426
QMMM: 3 -1178738.5825756 -244.56916360115 0.13532832995106
QMMM: 4 -1178840.7742204 -102.19164482690 0.61627775536160E-01
QMMM: 5 -1178776.2232474 64.550973045407 0.69000134615347E-02
QMMM: 6 -1178777.1727654 -0.94951799069531 0.32062907224433E-02
QMMM: 7 -1178777.7499710 -0.57720566354692 0.13069085719852E-02
QMMM: 8 -1178777.7262037 0.23767296923324E-01 0.79177537776198E-04
QMMM: 9 -1178777.7216381 0.45656166039407E-02 0.39795438890433E-04
QMMM: 10 -1178777.7185422 0.30959276482463E-02 0.20575778045595E-04
QMMM: 11 -1178777.7189051 -0.36288704723120E-03 0.35191326468453E-05
QMMM: 12 -1178777.7190071 -0.10201800614595E-03 0.21251117823251E-05
QMMM: 13 -1178777.7190652 -0.58130826801062E-04 0.12848770831742E-05
QMMM: 14 -1178777.7190429 0.22310530766845E-04 0.14056458330636E-06
QMMM: 15 -1178777.7190356 0.72554685175419E-05 0.79132685071315E-07
QMMM: 16 -1178777.7190305 0.51942188292742E-05 0.47519244539274E-07
QMMM: 17 -1178777.7190313 -0.84377825260162E-06 0.77192119363190E-08
QMMM: SCF Converged to 0.1000E-05 in: 17 Cycles
QMMM:
QMMM: SCF Energy = -1364.18748820465225 KCal/mol, -5707.76045064826485 KJ/mol
QMMM:
QMMM: Electronic energy = -51115.63761464 eV ( -1178777.71903130 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = 98.19739382 eV ( 2264.53009882 KCal/mol)
QMMM: Total core - core energy = 43959.49881477 eV ( 1013750.00216741 KCal/mol)
QMMM: Total energy = -7156.13879987 eV ( -165027.71686389 KCal/mol)
DEBUG FORCE!; back from force routine

NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -5469.4772 EKtot = 0.0000 EPtot = -5469.4772
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 598.7020
EELEC = -4703.9917 EHBOND = 0.0000 RESTRAINT = 0.0000
PM3ESCF= -1364.1875
EKCMT = 0.0000 VIRIAL = 69.4293 VOLUME = 14062.2170
Density = 0.9765
Ewald error estimate: 0.1033E+00
------------------------------------------------------------------------------

QMMM: No. QMMM Pairs per QM atom: 137

QMMM: Link Atom Information
QMMM: ------------------------------------------------------------------------
QMMM: nlink = 0
QMMM: ------------------------------------------------------------------------
QMMM:
QMMM: SCF Convergence Information
QMMM: Cycle Energy dE dP
QMMM: 1 -1125624.8713706 -1125624.8713706 0.0000000000000
QMMM: 2 -1124492.8316880 1132.0396825243 1.3883122834465
QMMM: 3 -1113778.8313103 10714.000377751 1.8159042725511
QMMM: 4 -1059225.2560357 54553.575274576 1.9999532188455
QMMM: 5 -1060172.4638030 -947.20776728680 1.9999999999965
QMMM: 6 -1068008.2173048 -7835.7535018555 1.9504643823506
QMMM: 7 -1076406.8357742 -8398.6184693309 1.9013174899179
QMMM: 8 -1080306.0057250 -3899.1699507893 1.8523735448306
QMMM: 9 -1085752.5209882 -5446.5152632243 1.8036095108090
QMMM: 10 -1092691.4512420 -6938.9302537874 1.7548063232174
QMMM: 11 -1095534.6927125 -2843.2414705169 1.7056806829554
QMMM: 12 -1099778.7371230 -4244.0444105288 1.6550647885350
QMMM: 13 -1110150.0515926 -10371.314469530 1.6030958283215
QMMM: 14 -1107762.6239435 2387.4276491047 1.5484041475980
QMMM: 15 -1109739.6963963 -1977.0724528478 1.4932219054509
QMMM: 16 -1117992.2418104 -8252.5454141288 1.4372285761406
QMMM: 17 -1115560.7655254 2431.4762850341 1.3779434972860
QMMM: 18 -1117382.4787397 -1821.7132143143 1.5137649593932
QMMM: 19 -1119289.7849099 -1907.3061702258 1.2586300952979
QMMM: 20 -1119739.1240787 -449.33916878607 1.2998867134433
QMMM: 21 -1121279.7410314 -1540.6169526950 1.1335452572259
QMMM: 22 -1123300.0675331 -2020.3265016498 1.0729247454668
QMMM: 23 -1122952.5660885 347.50144458422 1.0068737380763
QMMM: 24 -1123562.0082526 -609.44216414285 0.94700537668441
QMMM: 25 -1123606.9261178 -44.917865215568 0.88433472565172
QMMM: 26 -1124863.9816605 -1257.0555426818 1.2247452166735
QMMM: 27 -1124959.9394741 -95.957813543733 0.98936610517751
QMMM: 28 -1125655.9662256 -696.02675155038 0.87287157946219
QMMM: 29 -1125121.6580549 534.30817067903 0.77630533288295
QMMM: 30 -1125173.1070477 -51.448992735706 0.74339411518449
QMMM: 31 -1125142.2752115 30.831836187979 0.70287472477299
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QMMM: 824 -1124975.2860964 35.837582589593 0.87642758813649
QMMM: 825 -1125074.6020441 -99.315947675612 0.74208310931786
QMMM: 826 -1125180.3372412 -105.73519710475 0.65742829546120
QMMM: 827 -1125956.4033117 -776.06607049447 0.44870601881533
QMMM: 828 -1125956.4728580 -0.69546330953017E-01 0.35538900344911
QMMM: 829 -1125858.5852240 97.887634050334 0.27826413363929
QMMM: 830 -1125670.8177489 187.76747506368 0.19007379255578
QMMM: 831 -1124868.6644669 802.15328198439 1.4602380701052
QMMM: 832 -1125122.4200848 -253.75561789819 1.0085551042552
QMMM: 833 -1125095.0253407 27.394744121470 0.66180470656577
QMMM: 834 -1125148.3084369 -53.283096156549 0.63117667580266
QMMM: 835 -1127653.9300733 -2505.6216364906 0.44970009476076
QMMM: 836 -1126018.5777013 1635.3523720650 0.28837612013991
QMMM: 837 -1125860.3462099 158.23149138526 0.25046365110399
QMMM: 838 -1125591.6105990 268.73561091977 0.19987142108938
QMMM: 839 -1124804.2086032 787.40199574176 1.4476483269326
QMMM: 840 -1124970.3445204 -166.13591713924 1.0007266649428
QMMM: 841 -1125065.1742095 -94.829689156497 0.78314236302059
QMMM: 842 -1125113.4874490 -48.313239511335 0.62137544480934
QMMM: 843 -1125914.4346864 -800.94723740290 0.44230696701375
QMMM: 844 -1126034.7298823 -120.29519589921 0.34772533627355
QMMM: 845 -1125796.6930269 238.03685540636 0.23925840404257
QMMM: 846 -1125678.3946358 118.29839113913 0.18775397037096
QMMM: 847 -1125010.6421204 667.75251538283 1.4669822692299
QMMM: 848 -1124975.1471089 35.495011543855 0.87818572900705
QMMM: 849 -1125074.6880321 -99.540923196822 0.74379496142242
QMMM: 850 -1125180.5437535 -105.85572140245 0.65921303114887
QMMM: 851 -1125956.3446141 -775.80086061172 0.44684403049510
QMMM: 852 -1125956.0118168 0.33279732288793 0.35355708083511
QMMM: 853 -1125857.9663659 98.045450828969 0.27644745721948
QMMM: 854 -1125669.9061668 188.06019915757 0.18821435039328
QMMM: 855 -1124868.0851959 801.82097088150 1.4621547635112
QMMM: 856 -1125122.3740261 -254.28883017576 1.0103587844452
QMMM: 857 -1125095.1374256 27.236600452336 0.66348671453538
QMMM: 858 -1125148.5779077 -53.440482107224 0.63297852723077
QMMM: 859 -1127653.4803739 -2504.9024661707 0.44784418094912
QMMM: 860 -1126018.0840541 1635.3963197651 0.28664684570403
QMMM: 861 -1125859.6536155 158.43043867988 0.24869474938940
QMMM: 862 -1125590.0325615 269.62105396087 0.19808579185813
QMMM: 863 -1124802.9482373 787.08432423021 1.4495542684730
QMMM: 864 -1124969.5736530 -166.62541571748 1.0025249501653
QMMM: 865 -1125064.8469922 -95.273339208681 0.78493120946572
QMMM: 866 -1125113.3429733 -48.495981071377 0.62331646521527
QMMM: 867 -1125913.9842708 -800.64129751502 0.44041007651940
QMMM: 868 -1126033.7246294 -119.74035860458 0.34586401000122
QMMM: 869 -1125795.8695955 237.85503392597 0.23739640448609
QMMM: 870 -1125677.4434518 118.42614361015 0.18589957000689
QMMM: 871 -1125010.1565205 667.28693132172 1.4689099982674
QMMM: 872 -1124975.0067663 35.149754229700 0.87994297679720
QMMM: 873 -1125074.7720474 -99.765281077242 0.74550457802370
QMMM: 874 -1125180.7493444 -105.97729699477 0.66099100976269
QMMM: 875 -1125956.2831718 -775.53382746782 0.44498014438574
QMMM: 876 -1125955.5478782 0.73529359721579 0.35172421673403
QMMM: 877 -1125857.3455776 98.202300599078 0.27462995674050
QMMM: 878 -1125668.9921609 188.35341673298 0.18635387110627
QMMM: 879 -1124867.5032941 801.48886678391 1.4640704504962
QMMM: 880 -1125122.3270294 -254.82373525482 1.0121612893891
QMMM: 881 -1125095.2469855 27.080043892376 0.66516568033446
QMMM: 882 -1125148.8448582 -53.597872737795 0.63477215510583
QMMM: 883 -1127653.0277820 -2504.1829237849 0.44598774397610
QMMM: 884 -1126017.5870227 1635.4407592642 0.28491796688536
QMMM: 885 -1125858.9580548 158.62896797224 0.24692587909819
QMMM: 886 -1125588.4437070 270.51434774231 0.19630003504132
QMMM: 887 -1124801.6745963 786.76911072852 1.4514582592153
QMMM: 888 -1124968.7914617 -167.11686539534 1.0043218921596
QMMM: 889 -1125064.5138667 -95.722404964734 0.78671744132879
QMMM: 890 -1125113.1916985 -48.677831803216 0.62524720768074
QMMM: 891 -1125913.5271682 -800.33546976629 0.43851135004499
QMMM: 892 -1126032.7079969 -119.18082866631 0.34400179297228
QMMM: 893 -1125795.0423614 237.66563547193 0.23553341877537
QMMM: 894 -1125676.4876393 118.55472213286 0.18403961695680
QMMM: 895 -1125009.6669723 666.82066696021 1.4708282675790
QMMM: 896 -1124974.8655377 34.801434610970 0.88169828528881
QMMM: 897 -1125074.8545005 -99.988962798147 0.74721105355168
QMMM: 898 -1125180.9546604 -106.10015990399 0.66276091378919
QMMM: 899 -1125956.2192612 -775.26460080594 0.44311490534009
QMMM: 900 -1125955.0813109 1.1379502753261 0.34989098051360
QMMM: 901 -1125856.7231418 98.358169187093 0.27281221244482
QMMM: 902 -1125668.0759102 188.64723152388 0.18449298250410
QMMM: 903 -1124866.9189299 801.15698037646 1.4659845762942
QMMM: 904 -1125122.2792302 -255.36030035373 1.0139621651486
QMMM: 905 -1125095.3541521 26.925078063505 0.66684118224884
QMMM: 906 -1125149.1093832 -53.755231081974 0.63655738831288
QMMM: 907 -1127652.5726313 -2503.4632480992 0.44413137378756
QMMM: 908 -1126017.0868075 1635.4858237910 0.28318997833912
QMMM: 909 -1125858.2597414 158.82706609648 0.24515755696342
QMMM: 910 -1125586.8442687 271.41547274310 0.19451466934891
QMMM: 911 -1124800.3876084 786.45666026953 1.4533598689355
QMMM: 912 -1124967.9978230 -167.61021458614 1.0061171907775
QMMM: 913 -1125064.1752483 -96.177425317699 0.78850078483402
QMMM: 914 -1125113.0336946 -48.858446312835 0.62716773600493
QMMM: 915 -1125913.0628930 -800.02919839090 0.43661036085569
QMMM: 916 -1126031.6808979 -118.61800484639 0.34213922778403
QMMM: 917 -1125794.2112803 237.46961756609 0.23366962757281
QMMM: 918 -1125675.5255084 118.68577191955 0.18216847177949
QMMM: 919 -1125009.1735509 666.35195745854 1.4727257296265
QMMM: 920 -1124974.7244210 34.449129910674 0.88345004536770
QMMM: 921 -1125074.9362219 -100.21180090192 0.74891319836186
QMMM: 922 -1125181.1609460 -106.22472404572 0.66452049611976
QMMM: 923 -1125956.1531990 -774.99225305696 0.44124842901957
QMMM: 924 -1125954.6125037 1.5406953482889 0.34805766375934
QMMM: 925 -1125856.0995103 98.512993365526 0.27099456377394
QMMM: 926 -1125667.1575226 188.94198769075 0.18263213640000
QMMM: 927 -1124866.3322209 800.82530169026 1.4678967792432
QMMM: 928 -1125122.2307212 -255.89850021969 1.0157611200745
QMMM: 929 -1125095.4590051 26.771716023562 0.66851293935386
QMMM: 930 -1125149.3715196 -53.912514430471 0.63833419048623
QMMM: 931 -1127652.1152284 -2502.7437088797 0.44227550052760
QMMM: 932 -1126016.5835720 1635.5316564927 0.28146323251769
QMMM: 933 -1125857.5588555 159.02471641731 0.24339015633781
QMMM: 934 -1125585.2345618 272.32429373800 0.19273007058443
QMMM: 935 -1124799.0872153 786.14734652895 1.4552588006938
QMMM: 936 -1124967.1926142 -168.10539894248 1.0079106741560
QMMM: 937 -1125063.8316590 -96.639044784009 0.79028108683649
QMMM: 938 -1125112.8690736 -49.037414646009 0.62907819564533
QMMM: 939 -1125912.5896348 -799.72056116327 0.43470433854581
QMMM: 940 -1126030.6460520 -118.05641723238 0.34027680191973
QMMM: 941 -1125793.3761753 237.26987669989 0.23180451746714
QMMM: 942 -1125674.5512361 118.82493922045 0.18026654429115
QMMM: 943 -1125008.6764504 665.87478569080 1.4745664558810
QMMM: 944 -1124974.5863084 34.090142025147 0.88519401077894
QMMM: 945 -1125075.0195256 -100.43321719067 0.75060842108224
QMMM: 946 -1125181.3714583 -106.35193267441 0.66626423298028
QMMM: 947 -1125956.0855874 -774.71412916738 0.43938010344079
QMMM: 948 -1125954.1424479 1.9431395691354 0.34622429363133
QMMM: 949 -1125855.4759065 98.666541396407 0.26917718396510
QMMM: 950 -1125666.2370911 189.23881539609 0.18077179946849
QMMM: 951 -1124865.7433094 800.49378171074 1.4698067429345
QMMM: 952 -1125122.1815798 -256.43827048200 1.0175578894423
QMMM: 953 -1125095.5615933 26.619986576959 0.67018067845239
QMMM: 954 -1125149.6312572 -54.069663891336 0.64010254072579
QMMM: 955 -1127651.6559074 -2502.0246502559 0.44042056522072
QMMM: 956 -1126016.0775172 1635.5783901953 0.27973809382188
QMMM: 957 -1125856.8556352 159.22188200150 0.24162406534350
QMMM: 958 -1125583.6150137 273.24062153883 0.19094663012560
QMMM: 959 -1124797.7733834 785.84163023136 1.4571547393439
QMMM: 960 -1124966.3757224 -168.60233893711 1.0097021747099
QMMM: 961 -1125063.4837690 -97.108046616428 0.79205819787732
QMMM: 962 -1125112.6980238 -49.214254779508 0.63097870651880
QMMM: 963 -1125912.0977983 -799.39977456140 0.43277761639895
QMMM: 964 -1126029.6163389 -117.51854056283 0.33841529196105
QMMM: 965 -1125792.5360834 237.08025552891 0.22993449283439
QMMM: 966 -1125673.5351925 119.00089085312 0.17823478672357
QMMM: 967 -1125008.1769059 665.35828657984 1.4761733912982
QMMM: 968 -1124974.4642194 33.712686510757 0.88691064369316
QMMM: 969 -1125075.1144972 -100.65027774475 0.75228705934479
QMMM: 970 -1125181.5989438 -106.48444666550 0.66797177890049
QMMM: 971 -1125956.0187302 -774.41978632938 0.43750675150602
QMMM: 972 -1125953.6759269 2.3428032731172 0.34439058424123
QMMM: 973 -1125854.8582948 98.817632087739 0.26736033644140
QMMM: 974 -1125665.3151868 189.54310800065 0.17891326544407
QMMM: 975 -1124865.1528062 800.16238061944 1.4717135580429
QMMM: 976 -1125122.1319894 -256.97918320284 1.0193516466528
QMMM: 977 -1125095.6620308 26.469958554488 0.67184359474093
QMMM: 978 -1125149.8885696 -54.226538762916 0.64186195087890
QMMM: 979 -1127651.1952728 -2501.3067031621 0.43856772722861
QMMM: 980 -1126015.5692511 1635.6260216436 0.27801557403976
QMMM: 981 -1125856.1508477 159.41840344202 0.23986034144119
QMMM: 982 -1125581.9862835 274.16456416319 0.18916541242869
QMMM: 983 -1124796.4461710 785.54011253989 1.4590467328747
QMMM: 984 -1124965.5471121 -169.10094110924 1.0114910261473
QMMM: 985 -1125063.1325383 -97.585426169913 0.79383150903535
QMMM: 986 -1125112.5209616 -49.388423311058 0.63286895642543
QMMM: 987 -1125911.4415756 -798.92061404395 0.43058588764907
QMMM: 988 -1126028.7802790 -117.33870334551 0.33655811882859
QMMM: 989 -1125791.6772540 237.10302491952 0.22800687483658
QMMM: 990 -1125672.0317425 119.64551154454 0.17459772757255
QMMM: 991 -1125007.7020516 664.32969086175 1.4749597737165
QMMM: 992 -1124974.5299771 33.172074537026 0.88832374527034
QMMM: 993 -1125075.3497023 -100.81972525083 0.75384793894646
QMMM: 994 -1125181.9756553 -106.62595296698 0.66945819459694
QMMM: 995 -1125955.9832728 -774.00761752762 0.43560047270242
QMMM: 996 -1125953.2881052 2.6951676858589 0.34256252418752
QMMM: 997 -1125854.3393372 98.948767964263 0.26555453462748
QMMM: 998 -1125664.4087143 189.93062291807 0.17707488825399
QMMM: 999 -1124864.5726334 799.83608091413 1.4736005883546
QMMM: 1000 -1125122.0853714 -257.51273804600 1.0211274579936

QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.1125E+07 DeltaE = -0.2575E+03 DeltaP = 0.1021E+01
QMMM: Smallest DeltaE = -0.6955E-01 DeltaP = 0.3554E+00 Step = 828

QMMM:
QMMM: SCF Energy = -868.18294713338400 KCal/mol, -3632.47745080607865 KJ/mol
QMMM:
QMMM: Electronic energy = -48788.95474487 eV ( -1125122.08537140 KCal/mol)
QMMM: QM core - QM core energy = 43861.30142095 eV ( 1011485.47206859 KCal/mol)
QMMM: QM core - MM atom energy = -2206.97710507 eV ( -50895.09902001 KCal/mol)
QMMM: Total core - core energy = 41654.32431588 eV ( 960590.37304858 KCal/mol)
QMMM: Total energy = -7134.63042898 eV ( -164531.71232282 KCal/mol)
QMMM: No. QMMM Pairs per QM atom: 137

watbox25
  1377
  12.1178326 12.0152187 11.9980412 12.1712127 12.4102898 12.8682718
  11.2918921 12.3387749 11.6383669 1.8024612 0.5925981 22.9103634
   1.2559333 0.4925487 23.6898050 1.3232618 0.1325758 22.2211759
  11.8829284 13.4762591 22.9515779 11.3059556 14.0777543 22.4808999
  11.5814518 13.5161379 23.8591865 3.1571467 19.2966832 7.4597597
   2.6888393 18.4676716 7.3614765 4.0770960 19.0442247 7.5384373
  23.7494951 0.3460118 4.2529952 24.5167438 -0.1654429 3.9961385
  23.0250334 -0.2790195 4.2261066 12.1753721 16.1734263 20.1337973
  12.8205940 15.5271611 19.8469836 12.5642052 16.5705071 20.9131352
   7.7873306 9.8685796 4.2815218 6.8610712 9.9508437 4.0545677
   7.9070770 8.9368392 4.4652404 14.8370007 1.9980470 12.0216138
  15.6135316 2.2095582 12.5397785 14.4645505 2.8488598 11.7900312
   2.7563967 8.5759660 14.4124081 2.3259550 9.4287313 14.4735886
   3.3643969 8.5609869 15.1515584 9.1343367 2.2789030 0.1714759
   9.5050539 2.9022016 0.7962154 8.3802098 1.9037922 0.6262466
  13.7295181 3.1999413 2.4721241 14.6613789 3.3721401 2.6070872
  13.5071604 3.6915439 1.6814814 12.9539310 8.2436838 17.5063058
  12.9764887 9.0764549 17.0349087 13.8389464 7.8912986 17.4124746
   2.8243967 20.6766217 19.7333959 3.0691318 19.7617767 19.8726628
   3.5118228 21.1778933 20.1720347 14.2895332 17.8150959 13.1518412
  14.5680525 18.2540197 13.9555853 13.8835801 17.0016774 13.4514814
  10.1184444 21.7818869 15.2664240 9.9342577 22.5008461 14.6619367
  10.4500205 22.2110909 16.0551402 8.2577851 15.7404555 2.8771256
   7.3289233 15.9632219 2.8152969 8.4692596 15.3568592 2.0260297
   7.3952144 16.7443023 14.9773414 8.2104353 16.3645447 14.6495750
   7.6360849 17.6296215 15.2501474 23.6051205 18.7276782 15.6988900
  24.1846406 19.4685545 15.8763460 23.8947494 18.0463536 16.3056381
   5.3876361 21.0593020 0.5509870 6.2706028 21.1223110 0.1868010
   4.9430298 21.8474449 0.2389164 3.7079609 19.4293579 14.3615784
   3.1340101 19.2246919 15.0997682 4.3876915 19.9903582 14.7350447
   3.1465082 4.3787804 8.1546453 2.4881360 3.6872076 8.0875268
   2.8976419 5.0125043 7.4818217 19.3217860 11.6423434 4.3832144
  18.7991995 10.9915516 4.8518352 20.1392779 11.6947375 4.8783849
   1.1152996 14.9066010 11.6354529 1.6426345 15.1661154 12.3909673
   0.6652718 15.7088097 11.3705604 17.2005290 14.2450762 4.4324711
  17.1749127 14.0060344 5.3589886 17.6695702 13.5243316 4.0120434
  10.3174798 14.0819708 13.7766392 9.5290446 13.8209860 13.3007308
  10.5296701 14.9491197 13.4312990 20.7920578 4.0234661 14.9203168
  21.6271449 4.4674762 14.7729518 20.4398844 3.8780494 14.0422168
  10.4586965 18.7570933 5.3465343 10.5578511 19.6941961 5.1784906
  11.0078044 18.5917785 6.1129437 13.8308888 6.4355662 20.9370326
  13.8521645 6.7375890 21.8450863 12.9199283 6.5520074 20.6671727
  10.7336013 0.3575081 17.0482541 11.6464950 0.4751629 17.3109598
  10.2738667 1.0996907 17.4407348 11.7834282 6.6239107 11.5993886
  10.8694631 6.4217293 11.3993332 11.7707049 7.5395316 11.8781507
  10.4416259 5.0913980 19.3758253 10.3195184 4.3685824 19.9913406
  11.0827051 4.7633167 18.7452604 7.7815731 8.6681420 16.6037516
   7.8555294 7.7913672 16.9806181 8.2718419 8.6182585 15.7831543
  21.0151696 10.2022096 14.7656037 21.6881412 10.7694686 14.3893613
  20.5673832 9.8265272 14.0075919 1.7235163 23.2967122 2.7873547
   1.5556941 23.9315039 2.0908585 2.6635892 23.1247507 2.7332781
  18.0669794 7.4268663 12.0357541 17.1819859 7.4735250 11.6740341
  18.3337611 8.3407932 12.1347348 5.8082302 12.1984311 2.1761681
   6.3151610 12.8877534 2.6052227 5.9162373 12.3688208 1.2404685
   6.6217200 11.9509691 15.3925011 6.8182220 11.3273969 14.6933755
   7.4557972 12.3876031 15.5654109 21.3424394 22.8226356 3.5769385
  21.4895721 22.8573245 2.6317503 21.1639748 21.8997838 3.7578442
  23.4889938 11.0980895 20.3685792 22.6171624 11.1813096 19.9822939
  23.9655937 10.5293758 19.7638899 3.0729993 12.7095466 1.7312542
   3.9513028 12.8054936 2.0995055 3.1143210 13.1663647 0.8911104
  18.9164439 21.2829753 2.1589119 19.3120803 20.8586392 2.9202545
  19.3658074 20.8950260 1.4080460 6.9448907 6.9983388 14.0958043
   7.3017977 6.2005569 13.7054283 6.0082209 6.9614538 13.9021010
   9.1039836 22.3023120 7.5656116 9.4973290 21.8101151 6.8450192
   9.0908876 23.2085199 7.2576382 16.3097937 18.2214613 11.1538932
  16.9093933 18.8295881 11.5862054 15.5214806 18.2358842 11.6966508
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chemical/x-pdb attachment: quantum_region.pdb

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       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2 1 2 2
       1 2 2 1 2 2 1 2 2 1
       2 2 1 2 2 1 2 2 1 2
       2 1 2 2 1 2 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1 2 1 1
       2 1 1 2 1 1 2 1 1 2
       1 1 2 1 1 2 1 1 2 1
       1 2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
       1 -1 -1 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
x25 WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
       0 1 4 7 10 13 16 19 22 25
      28 31 34 37 40 43 46 49 52 55
      58 61 64 67 70 73 76 79 82 85
      88 91 94 97 100 103 106 109 112 115
     118 121 124 127 130 133 136 139 142 145
     148 151 154 157 160 163 166 169 172 175
     178 181 184 187 190 193 196 199 202 205
     208 211 214 217 220 223 226 229 232 235
     238 241 244 247 250 253 256 259 262 265
     268 271 274 277 280 283 286 289 292 295
     298 301 304 307 310 313 316 319 322 325
     328 331 334 337 340 343 346 349 352 355
     358 361 364 367 370 373 376 379 382 385
     388 391 394 397 400 403 406 409 412 415
     418 421 424 427 430 433 436 439 442 445
     448 451 454 457 460 463 466 469 472 475
     478 481 484 487 490 493 496 499 502 505
     508 511 514 517 520 523 526 529 532 535
     538 541 544 547 550 553 556 559 562 565
     568 571 574 577 580 583 586 589 592 595
     598 601 604 607 610 613 616 619 622 625
     628 631 634 637 640 643 646 649 652 655
     658 661 664 667 670 673 676 679 682 685
     688 691 694 697 700 703 706 709 712 715
     718 721 724 727 730 733 736 739 742 745
     748 751 754 757 760 763 766 769 772 775
     778 781 784 787 790 793 796 799 802 805
     808 811 814 817 820 823 826 829 832 835
     838 841 844 847 850 853 856 859 862 865
     868 871 874 877 880 883 886 889 892 895
     898 901 904 907 910 913 916 919 922 925
     928 931 934 937 940 943 946 949 952 955
     958 961 964 967 970 973 976 979 982 985
     988 991 994 997 1000 1003 1006 1009 1012 1015
    1018 1021 1024 1027 1030 1033 1036 1039 1042 1045
    1048 1051 1054 1057 1060 1063 1066 1069 1072 1075
    1078 1081 1084 1087 1090 1093 1096 1099 1102 1105
    1108 1111 1114 1117 1120 1123 1126 1129 1132 1135
    1138 1141 1144 1147 1150 1153 1156 1159 1162 1165
    1168 1171 1174 1177 1180 1183 1186 1189 1192 1195
    1198 1201 1204 1207 1210 1213 1216 1219 1222 1225
    1228 1231 1234 1237 1240 1243 1246 1249 1252 1255
    1258 1261 1264 1267 1270 1273 1276 1279 1282 1285
    1288 1291 1294 1297 1300 1303 1306 1309 1312 1315
    1318 1321 1324 1327 1330 1333 1336 1339 1342 1345
    1348 1351 1354 1357 1360 1363 1366 1369 1372 1375
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
  5.53000000E+02 5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
  9.57200000E-01 1.51360000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)

%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)

%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)

%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)

%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)

%FLAG SOLTY
%FORMAT(5E16.8)
  0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
  5.81935564E+05 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
  5.94825035E+02 0.00000000E+00 0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
       3 0 1 6 0 1 6 3 2 12
       9 1 15 9 1 15 12 2 21 18
       1 24 18 1 24 21 2 30 27 1
      33 27 1 33 30 2 39 36 1 42
      36 1 42 39 2 48 45 1 51 45
       1 51 48 2 57 54 1 60 54 1
      60 57 2 66 63 1 69 63 1 69
      66 2 75 72 1 78 72 1 78 75
       2 84 81 1 87 81 1 87 84 2
      93 90 1 96 90 1 96 93 2 102
      99 1 105 99 1 105 102 2 111 108
       1 114 108 1 114 111 2 120 117 1
     123 117 1 123 120 2 129 126 1 132
     126 1 132 129 2 138 135 1 141 135
       1 141 138 2 147 144 1 150 144 1
     150 147 2 156 153 1 159 153 1 159
     156 2 165 162 1 168 162 1 168 165
       2 174 171 1 177 171 1 177 174 2
     183 180 1 186 180 1 186 183 2 192
     189 1 195 189 1 195 192 2 201 198
       1 204 198 1 204 201 2 210 207 1
     213 207 1 213 210 2 219 216 1 222
     216 1 222 219 2 228 225 1 231 225
       1 231 228 2 237 234 1 240 234 1
     240 237 2 246 243 1 249 243 1 249
     246 2 255 252 1 258 252 1 258 255
       2 264 261 1 267 261 1 267 264 2
     273 270 1 276 270 1 276 273 2 282
     279 1 285 279 1 285 282 2 291 288
       1 294 288 1 294 291 2 300 297 1
     303 297 1 303 300 2 309 306 1 312
     306 1 312 309 2 318 315 1 321 315
       1 321 318 2 327 324 1 330 324 1
     330 327 2 336 333 1 339 333 1 339
     336 2 345 342 1 348 342 1 348 345
       2 354 351 1 357 351 1 357 354 2
     363 360 1 366 360 1 366 363 2 372
     369 1 375 369 1 375 372 2 381 378
       1 384 378 1 384 381 2 390 387 1
     393 387 1 393 390 2 399 396 1 402
     396 1 402 399 2 408 405 1 411 405
       1 411 408 2 417 414 1 420 414 1
     420 417 2 426 423 1 429 423 1 429
     426 2 435 432 1 438 432 1 438 435
       2 444 441 1 447 441 1 447 444 2
     453 450 1 456 450 1 456 453 2 462
     459 1 465 459 1 465 462 2 471 468
       1 474 468 1 474 471 2 480 477 1
     483 477 1 483 480 2 489 486 1 492
     486 1 492 489 2 498 495 1 501 495
       1 501 498 2 507 504 1 510 504 1
     510 507 2 516 513 1 519 513 1 519
     516 2 525 522 1 528 522 1 528 525
       2 534 531 1 537 531 1 537 534 2
     543 540 1 546 540 1 546 543 2 552
     549 1 555 549 1 555 552 2 561 558
       1 564 558 1 564 561 2 570 567 1
     573 567 1 573 570 2 579 576 1 582
     576 1 582 579 2 588 585 1 591 585
       1 591 588 2 597 594 1 600 594 1
     600 597 2 606 603 1 609 603 1 609
     606 2 615 612 1 618 612 1 618 615
       2 624 621 1 627 621 1 627 624 2
     633 630 1 636 630 1 636 633 2 642
     639 1 645 639 1 645 642 2 651 648
       1 654 648 1 654 651 2 660 657 1
     663 657 1 663 660 2 669 666 1 672
     666 1 672 669 2 678 675 1 681 675
       1 681 678 2 687 684 1 690 684 1
     690 687 2 696 693 1 699 693 1 699
     696 2 705 702 1 708 702 1 708 705
       2 714 711 1 717 711 1 717 714 2
     723 720 1 726 720 1 726 723 2 732
     729 1 735 729 1 735 732 2 741 738
       1 744 738 1 744 741 2 750 747 1
     753 747 1 753 750 2 759 756 1 762
     756 1 762 759 2 768 765 1 771 765
       1 771 768 2 777 774 1 780 774 1
     780 777 2 786 783 1 789 783 1 789
     786 2 795 792 1 798 792 1 798 795
       2 804 801 1 807 801 1 807 804 2
     813 810 1 816 810 1 816 813 2 822
     819 1 825 819 1 825 822 2 831 828
       1 834 828 1 834 831 2 840 837 1
     843 837 1 843 840 2 849 846 1 852
     846 1 852 849 2 858 855 1 861 855
       1 861 858 2 867 864 1 870 864 1
     870 867 2 876 873 1 879 873 1 879
     876 2 885 882 1 888 882 1 888 885
       2 894 891 1 897 891 1 897 894 2
     903 900 1 906 900 1 906 903 2 912
     909 1 915 909 1 915 912 2 921 918
       1 924 918 1 924 921 2 930 927 1
     933 927 1 933 930 2 939 936 1 942
     936 1 942 939 2 948 945 1 951 945
       1 951 948 2 957 954 1 960 954 1
     960 957 2 966 963 1 969 963 1 969
     966 2 975 972 1 978 972 1 978 975
       2 984 981 1 987 981 1 987 984 2
     993 990 1 996 990 1 996 993 2 1002
     999 1 1005 999 1 1005 1002 2 1011 1008
       1 1014 1008 1 1014 1011 2 1020 1017 1
    1023 1017 1 1023 1020 2 1029 1026 1 1032
    1026 1 1032 1029 2 1038 1035 1 1041 1035
       1 1041 1038 2 1047 1044 1 1050 1044 1
    1050 1047 2 1056 1053 1 1059 1053 1 1059
    1056 2 1065 1062 1 1068 1062 1 1068 1065
       2 1074 1071 1 1077 1071 1 1077 1074 2
    1083 1080 1 1086 1080 1 1086 1083 2 1092
    1089 1 1095 1089 1 1095 1092 2 1101 1098
       1 1104 1098 1 1104 1101 2 1110 1107 1
    1113 1107 1 1113 1110 2 1119 1116 1 1122
    1116 1 1122 1119 2 1128 1125 1 1131 1125
       1 1131 1128 2 1137 1134 1 1140 1134 1
    1140 1137 2 1146 1143 1 1149 1143 1 1149
    1146 2 1155 1152 1 1158 1152 1 1158 1155
       2 1164 1161 1 1167 1161 1 1167 1164 2
    1173 1170 1 1176 1170 1 1176 1173 2 1182
    1179 1 1185 1179 1 1185 1182 2 1191 1188
       1 1194 1188 1 1194 1191 2 1200 1197 1
    1203 1197 1 1203 1200 2 1209 1206 1 1212
    1206 1 1212 1209 2 1218 1215 1 1221 1215
       1 1221 1218 2 1227 1224 1 1230 1224 1
    1230 1227 2 1236 1233 1 1239 1233 1 1239
    1236 2 1245 1242 1 1248 1242 1 1248 1245
       2 1254 1251 1 1257 1251 1 1257 1254 2
    1263 1260 1 1266 1260 1 1266 1263 2 1272
    1269 1 1275 1269 1 1275 1272 2 1281 1278
       1 1284 1278 1 1284 1281 2 1290 1287 1
    1293 1287 1 1293 1290 2 1299 1296 1 1302
    1296 1 1302 1299 2 1308 1305 1 1311 1305
       1 1311 1308 2 1317 1314 1 1320 1314 1
    1320 1317 2 1326 1323 1 1329 1323 1 1329
    1326 2 1335 1332 1 1338 1332 1 1338 1335
       2 1344 1341 1 1347 1341 1 1347 1344 2
    1353 1350 1 1356 1350 1 1356 1353 2 1362
    1359 1 1365 1359 1 1365 1362 2 1371 1368
       1 1374 1368 1 1374 1371 2 1380 1377 1
    1383 1377 1 1383 1380 2 1389 1386 1 1392
    1386 1 1392 1389 2 1398 1395 1 1401 1395
       1 1401 1398 2 1407 1404 1 1410 1404 1
    1410 1407 2 1416 1413 1 1419 1413 1 1419
    1416 2 1425 1422 1 1428 1422 1 1428 1425
       2 1434 1431 1 1437 1431 1 1437 1434 2
    1443 1440 1 1446 1440 1 1446 1443 2 1452
    1449 1 1455 1449 1 1455 1452 2 1461 1458
       1 1464 1458 1 1464 1461 2 1470 1467 1
    1473 1467 1 1473 1470 2 1479 1476 1 1482
    1476 1 1482 1479 2 1488 1485 1 1491 1485
       1 1491 1488 2 1497 1494 1 1500 1494 1
    1500 1497 2 1506 1503 1 1509 1503 1 1509
    1506 2 1515 1512 1 1518 1512 1 1518 1515
       2 1524 1521 1 1527 1521 1 1527 1524 2
    1533 1530 1 1536 1530 1 1536 1533 2 1542
    1539 1 1545 1539 1 1545 1542 2 1551 1548
       1 1554 1548 1 1554 1551 2 1560 1557 1
    1563 1557 1 1563 1560 2 1569 1566 1 1572
    1566 1 1572 1569 2 1578 1575 1 1581 1575
       1 1581 1578 2 1587 1584 1 1590 1584 1
    1590 1587 2 1596 1593 1 1599 1593 1 1599
    1596 2 1605 1602 1 1608 1602 1 1608 1605
       2 1614 1611 1 1617 1611 1 1617 1614 2
    1623 1620 1 1626 1620 1 1626 1623 2 1632
    1629 1 1635 1629 1 1635 1632 2 1641 1638
       1 1644 1638 1 1644 1641 2 1650 1647 1
    1653 1647 1 1653 1650 2 1659 1656 1 1662
    1656 1 1662 1659 2 1668 1665 1 1671 1665
       1 1671 1668 2 1677 1674 1 1680 1674 1
    1680 1677 2 1686 1683 1 1689 1683 1 1689
    1686 2 1695 1692 1 1698 1692 1 1698 1695
       2 1704 1701 1 1707 1701 1 1707 1704 2
    1713 1710 1 1716 1710 1 1716 1713 2 1722
    1719 1 1725 1719 1 1725 1722 2 1731 1728
       1 1734 1728 1 1734 1731 2 1740 1737 1
    1743 1737 1 1743 1740 2 1749 1746 1 1752
    1746 1 1752 1749 2 1758 1755 1 1761 1755
       1 1761 1758 2 1767 1764 1 1770 1764 1
    1770 1767 2 1776 1773 1 1779 1773 1 1779
    1776 2 1785 1782 1 1788 1782 1 1788 1785
       2 1794 1791 1 1797 1791 1 1797 1794 2
    1803 1800 1 1806 1800 1 1806 1803 2 1812
    1809 1 1815 1809 1 1815 1812 2 1821 1818
       1 1824 1818 1 1824 1821 2 1830 1827 1
    1833 1827 1 1833 1830 2 1839 1836 1 1842
    1836 1 1842 1839 2 1848 1845 1 1851 1845
       1 1851 1848 2 1857 1854 1 1860 1854 1
    1860 1857 2 1866 1863 1 1869 1863 1 1869
    1866 2 1875 1872 1 1878 1872 1 1878 1875
       2 1884 1881 1 1887 1881 1 1887 1884 2
    1893 1890 1 1896 1890 1 1896 1893 2 1902
    1899 1 1905 1899 1 1905 1902 2 1911 1908
       1 1914 1908 1 1914 1911 2 1920 1917 1
    1923 1917 1 1923 1920 2 1929 1926 1 1932
    1926 1 1932 1929 2 1938 1935 1 1941 1935
       1 1941 1938 2 1947 1944 1 1950 1944 1
    1950 1947 2 1956 1953 1 1959 1953 1 1959
    1956 2 1965 1962 1 1968 1962 1 1968 1965
       2 1974 1971 1 1977 1971 1 1977 1974 2
    1983 1980 1 1986 1980 1 1986 1983 2 1992
    1989 1 1995 1989 1 1995 1992 2 2001 1998
       1 2004 1998 1 2004 2001 2 2010 2007 1
    2013 2007 1 2013 2010 2 2019 2016 1 2022
    2016 1 2022 2019 2 2028 2025 1 2031 2025
       1 2031 2028 2 2037 2034 1 2040 2034 1
    2040 2037 2 2046 2043 1 2049 2043 1 2049
    2046 2 2055 2052 1 2058 2052 1 2058 2055
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%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)

%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)

%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
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%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
  0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
  0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)
  0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
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HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0 0 0 0
       0 0 0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
       1 459 1
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3 3
       3 3 3 3 3 3 3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
  9.00000000E+01 2.41370727E+01 2.41370727E+01 2.41370727E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
  1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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AMBER Archive (2007)Subject: AMBER: SCF convergence issues

AMBER Archive (2007)
Subject: AMBER: SCF convergence issues