------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | Run on 04/23/2006 at 11:17:09 [-O]verwriting output File Assignments: | MDIN: md_qmmm.in | MDOUT: md_qmmm.out |INPCRD: min_qmmm.rst | PARM: NMA.prmtop |RESTRT: md_qmmm.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md_qmmm.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: 300K constant temp QMMMMD &cntrl imin=0, ntb=1 cut=8.0, ntc=2, ntf=2, tempi=300.0, temp0=300.0, ntt=3, gamma_ln=1.0, nstlim=1000, dt=0.002, ntpr=1, ntwx=1,ifqnt=1 / &qmmm qmmask=':1-2', qmcharge=0, qmtheory=1, qmshake=1, qm_ewald=1, qm_pme=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 = 19.430 | New format PARM file being parsed. | Version = 1.000 Date = 04/22/06 Time = 14:22:14 NATOM = 4578 NTYPES = 9 NBONH = 4573 MBONA = 4 NTHETH = 14 MTHETA = 4 NPHIH = 22 MPHIA = 3 NHPARM = 0 NPARM = 0 NNB = 6134 NRES = 1524 NBONA = 4 NTHETA = 4 NPHIA = 3 NUMBND = 9 NUMANG = 10 NPTRA = 7 NATYP = 9 NPHB = 1 IFBOX = 1 NMXRS = 6 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 304239 | Hollerith 28994 | Integer 119793 | Max Pairs 1526000 | nblistReal 54936 | nblist Int 248585 | Total 10319 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals LOADING THE QUANTUM ATOMS AS GROUPS Mask :1-2; matches 12 atoms BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- 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 = 1, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 1, 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 = 8.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 71277 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 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 = 38.861 Box Y = 40.343 Box Z = 40.136 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 QMMM options: ifqnt = True nquant = 12 qmgb = 0 qmcharge = 0 adjust_q = 2 spin = 1 qmcut = 8.0000 qmshake = 1 lnk_atomic_no = 1 lnk_dis = 1.0900 qmtheory = PM3 verbosity = 0 tight_p_conv = False (converge density to 0.05xSqrt[SCFCRT]) scfconv = 0.100E-07 itrmax = 1000 printcharges = False peptide_corr = False qmqmrij_incore = True qmmmrij_incore = True qmqm_erep_incore = True pseudo_diag = True pseudo_diag_criteria = 0.0500 qm_ewald = 1 qm_pme = True kmaxqx = 5 kmaxqy = 5 kmaxqz = 5 ksqmaxq = 27 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 1522 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: ---------------------------------------------------------------------- --------------------------------------------------- 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 = 727242 | TOTAL SIZE OF NONBOND LIST = 727242 QMMM: Link Atom Information QMMM: ------------------------------------------------------------------------ QMMM: nlink = 0 QMMM: ------------------------------------------------------------------------ -------------------------------------------------------------------------------- 3.1 QM CALCULATION INFO -------------------------------------------------------------------------------- QMMM: SINGLET STATE CALCULATION QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 15 | QMMM: Parameter sets in use: | QMMM: H : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: C : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: O : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: N : J.J.P.STEWART, JCC, 10, 209 (1989) | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- | QMMM: QM Atom Type Info : 784 bytes | QMMM: QM RESP Charge Storage : 96 bytes | QMMM: QM Atom Number List : 48 bytes | QMMM: Link Atom Pairs : 0 bytes | QMMM: QM Atomic Number List : 48 bytes | QMMM: QM-MM Pair List : 18268 bytes | QMMM: QM Atom Mask : 9156 bytes | QMMM: QM Coordinate Arrays : 146784 bytes | QMMM: Scaled MM Charge Array : 36624 bytes | QMMM: SCF Mulliken Charge Storage : 96 bytes | QMMM: QM Ewald Arrays : 195480 bytes | QMMM: QM Force Arrays : 110160 bytes | QMMM: Density Matrix : 3024 bytes | QMMM: Density Matrix Copies : 6048 bytes | QMMM: Fock2 Density Matrix Workspace : 1536 bytes | QMMM: Fock Matrix : 3024 bytes | QMMM: Eigen Vector Storage : 5832 bytes | QMMM: QM-QM Elec Repulsion Integrals : 11616 bytes | QMMM: QM 2-Elec Repulsion Integrals : 10968 bytes | QMMM: 1-Electron Matrix : 3024 bytes | QMMM: _REAL_ parameter storage : 66816 bytes | QMMM: integer parameter storage : 360 bytes | QMMM: QM-QM RIJ Eqns storage : 3696 bytes | QMMM: QM-MM RIJ Eqns storage : 396968 bytes | QMMM: _REAL_ Scratch arrays : 110214 bytes | QMMM: Integer Scratch arrays : 54936 bytes | QMMM: --------------------------------------------------- | QMMM: Total Dynamic Memory Usage: 1.140 Mb QMMM: QM Region Cartesian Coordinates (*=link atom) QMMM: NO. ATOM X Y Z QMMM: 1 H 0.3940 -1.0442 2.1072 QMMM: 2 C -0.3530 -1.2963 1.3545 QMMM: 3 H -1.2920 -1.4822 1.8757 QMMM: 4 H -0.0426 -2.2327 0.8909 QMMM: 5 C -0.5116 -0.2139 0.3271 QMMM: 6 O -1.5944 0.2176 -0.0851 QMMM: 7 N 0.7047 0.2661 -0.2055 QMMM: 8 H 1.5944 0.0182 0.2032 QMMM: 9 C 0.6997 1.3814 -1.1473 QMMM: 10 H -0.3161 1.7329 -1.3281 QMMM: 11 H 1.2804 2.2327 -0.7919 QMMM: 12 H 1.0927 1.0465 -2.1072 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 455.28 PRESS = 0.0 Etot = -9041.3222 EKtot = 4144.0991 EPtot = -13185.4213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.6951 EELEC = -14012.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.2042 Ewald error estimate: 0.5641E-01 ------------------------------------------------------------------------------ NSTEP = 1 TIME(PS) = 0.002 TEMP(K) = 346.23 PRESS = 0.0 Etot = -10033.9525 EKtot = 3151.4687 EPtot = -13185.4213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 881.6951 EELEC = -14012.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.2042 Ewald error estimate: 0.5641E-01 ------------------------------------------------------------------------------ NSTEP = 2 TIME(PS) = 0.004 TEMP(K) = 299.72 PRESS = 0.0 Etot = -10434.5833 EKtot = 2728.1504 EPtot = -13162.7337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 887.6183 EELEC = -13997.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.5554 Ewald error estimate: 0.5678E-01 ------------------------------------------------------------------------------ NSTEP = 3 TIME(PS) = 0.006 TEMP(K) = 293.10 PRESS = 0.0 Etot = -10429.6906 EKtot = 2667.9209 EPtot = -13097.6115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 902.7971 EELEC = -13950.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.3080 Ewald error estimate: 0.5762E-01 ------------------------------------------------------------------------------ NSTEP = 4 TIME(PS) = 0.008 TEMP(K) = 284.05 PRESS = 0.0 Etot = -10424.6586 EKtot = 2585.5054 EPtot = -13010.1640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 926.7503 EELEC = -13888.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -48.6968 Ewald error estimate: 0.5862E-01 ------------------------------------------------------------------------------ NSTEP = 5 TIME(PS) = 0.010 TEMP(K) = 275.02 PRESS = 0.0 Etot = -10421.0846 EKtot = 2503.3385 EPtot = -12924.4231 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 958.8459 EELEC = -13833.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -49.3936 Ewald error estimate: 0.5947E-01 ------------------------------------------------------------------------------ NSTEP = 6 TIME(PS) = 0.012 TEMP(K) = 267.68 PRESS = 0.0 Etot = -10421.4413 EKtot = 2436.5259 EPtot = -12857.9672 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 998.3057 EELEC = -13804.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.3914 Ewald error estimate: 0.5974E-01 ------------------------------------------------------------------------------ NSTEP = 7 TIME(PS) = 0.014 TEMP(K) = 263.84 PRESS = 0.0 Etot = -10419.6543 EKtot = 2401.5587 EPtot = -12821.2129 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1044.3666 EELEC = -13812.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.4896 Ewald error estimate: 0.5939E-01 ------------------------------------------------------------------------------ NSTEP = 8 TIME(PS) = 0.016 TEMP(K) = 263.40 PRESS = 0.0 Etot = -10417.3490 EKtot = 2397.5383 EPtot = -12814.8873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1095.8844 EELEC = -13856.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.6251 Ewald error estimate: 0.5840E-01 ------------------------------------------------------------------------------ NSTEP = 9 TIME(PS) = 0.018 TEMP(K) = 265.30 PRESS = 0.0 Etot = -10417.4431 EKtot = 2414.8725 EPtot = -12832.3157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1151.4229 EELEC = -13929.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.0305 Ewald error estimate: 0.5699E-01 ------------------------------------------------------------------------------ NSTEP = 10 TIME(PS) = 0.020 TEMP(K) = 268.95 PRESS = 0.0 Etot = -10417.0713 EKtot = 2448.0361 EPtot = -12865.1074 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1209.9649 EELEC = -14020.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.0939 Ewald error estimate: 0.5546E-01 ------------------------------------------------------------------------------ NSTEP = 11 TIME(PS) = 0.022 TEMP(K) = 272.84 PRESS = 0.0 Etot = -10415.4272 EKtot = 2483.4771 EPtot = -12898.9043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1269.8292 EELEC = -14115.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.5364 Ewald error estimate: 0.5404E-01 ------------------------------------------------------------------------------ NSTEP = 12 TIME(PS) = 0.024 TEMP(K) = 275.73 PRESS = 0.0 Etot = -10414.8291 EKtot = 2509.7442 EPtot = -12924.5733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1329.1349 EELEC = -14199.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.7795 Ewald error estimate: 0.5287E-01 ------------------------------------------------------------------------------ NSTEP = 13 TIME(PS) = 0.026 TEMP(K) = 276.84 PRESS = 0.0 Etot = -10414.8158 EKtot = 2519.9026 EPtot = -12934.7185 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1386.7069 EELEC = -14268.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.1610 Ewald error estimate: 0.5208E-01 ------------------------------------------------------------------------------ NSTEP = 14 TIME(PS) = 0.028 TEMP(K) = 276.31 PRESS = 0.0 Etot = -10416.7408 EKtot = 2515.0266 EPtot = -12931.7674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1441.1017 EELEC = -14320.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.6600 Ewald error estimate: 0.5162E-01 ------------------------------------------------------------------------------ NSTEP = 15 TIME(PS) = 0.030 TEMP(K) = 274.82 PRESS = 0.0 Etot = -10419.5222 EKtot = 2501.4975 EPtot = -12921.0196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1491.3400 EELEC = -14360.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.6723 Ewald error estimate: 0.5138E-01 ------------------------------------------------------------------------------ NSTEP = 16 TIME(PS) = 0.032 TEMP(K) = 273.22 PRESS = 0.0 Etot = -10423.4894 EKtot = 2486.9298 EPtot = -12910.4192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1536.3559 EELEC = -14395.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.5241 Ewald error estimate: 0.5119E-01 ------------------------------------------------------------------------------ NSTEP = 17 TIME(PS) = 0.034 TEMP(K) = 272.79 PRESS = 0.0 Etot = -10421.4817 EKtot = 2483.0586 EPtot = -12904.5403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1576.6790 EELEC = -14430.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.0108 Ewald error estimate: 0.5086E-01 ------------------------------------------------------------------------------ NSTEP = 18 TIME(PS) = 0.036 TEMP(K) = 273.62 PRESS = 0.0 Etot = -10418.9717 EKtot = 2490.6073 EPtot = -12909.5790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1611.9896 EELEC = -14469.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.0973 Ewald error estimate: 0.5043E-01 ------------------------------------------------------------------------------ NSTEP = 19 TIME(PS) = 0.038 TEMP(K) = 274.96 PRESS = 0.0 Etot = -10419.5103 EKtot = 2502.7642 EPtot = -12922.2745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1643.1055 EELEC = -14512.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.9872 Ewald error estimate: 0.4984E-01 ------------------------------------------------------------------------------ NSTEP = 20 TIME(PS) = 0.040 TEMP(K) = 276.63 PRESS = 0.0 Etot = -10419.1602 EKtot = 2518.0072 EPtot = -12937.1674 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1670.4786 EELEC = -14555.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.2636 Ewald error estimate: 0.4943E-01 ------------------------------------------------------------------------------ NSTEP = 21 TIME(PS) = 0.042 TEMP(K) = 278.31 PRESS = 0.0 Etot = -10420.2029 EKtot = 2533.2349 EPtot = -12953.4378 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1694.9587 EELEC = -14597.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.7367 Ewald error estimate: 0.4902E-01 ------------------------------------------------------------------------------ NSTEP = 22 TIME(PS) = 0.044 TEMP(K) = 280.29 PRESS = 0.0 Etot = -10419.1726 EKtot = 2551.3019 EPtot = -12970.4744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1717.4283 EELEC = -14637.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.6883 Ewald error estimate: 0.4858E-01 ------------------------------------------------------------------------------ NSTEP = 23 TIME(PS) = 0.046 TEMP(K) = 282.49 PRESS = 0.0 Etot = -10415.9726 EKtot = 2571.3288 EPtot = -12987.3014 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1738.1594 EELEC = -14673.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.5874 Ewald error estimate: 0.4816E-01 ------------------------------------------------------------------------------ NSTEP = 24 TIME(PS) = 0.048 TEMP(K) = 284.53 PRESS = 0.0 Etot = -10413.2890 EKtot = 2589.8646 EPtot = -13003.1536 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1757.3109 EELEC = -14708.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.2458 Ewald error estimate: 0.4790E-01 ------------------------------------------------------------------------------ NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 286.40 PRESS = 0.0 Etot = -10413.3375 EKtot = 2606.9336 EPtot = -13020.2712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1775.7197 EELEC = -14743.7411 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.2498 Ewald error estimate: 0.4758E-01 ------------------------------------------------------------------------------ NSTEP = 26 TIME(PS) = 0.052 TEMP(K) = 288.66 PRESS = 0.0 Etot = -10410.9686 EKtot = 2627.5242 EPtot = -13038.4929 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1792.8917 EELEC = -14780.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.4600 Ewald error estimate: 0.4736E-01 ------------------------------------------------------------------------------ NSTEP = 27 TIME(PS) = 0.054 TEMP(K) = 291.06 PRESS = 0.0 Etot = -10409.0040 EKtot = 2649.3452 EPtot = -13058.3491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1809.3134 EELEC = -14819.1109 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -48.5517 Ewald error estimate: 0.4708E-01 ------------------------------------------------------------------------------ NSTEP = 28 TIME(PS) = 0.056 TEMP(K) = 293.12 PRESS = 0.0 Etot = -10409.5859 EKtot = 2668.1127 EPtot = -13077.6986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1825.0442 EELEC = -14854.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -47.7876 Ewald error estimate: 0.4683E-01 ------------------------------------------------------------------------------ NSTEP = 29 TIME(PS) = 0.058 TEMP(K) = 295.35 PRESS = 0.0 Etot = -10406.6588 EKtot = 2688.4187 EPtot = -13095.0775 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1840.2556 EELEC = -14887.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -48.2676 Ewald error estimate: 0.4656E-01 ------------------------------------------------------------------------------ NSTEP = 30 TIME(PS) = 0.060 TEMP(K) = 296.66 PRESS = 0.0 Etot = -10406.6497 EKtot = 2700.3217 EPtot = -13106.9713 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1855.1653 EELEC = -14912.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -49.1416 Ewald error estimate: 0.4624E-01 ------------------------------------------------------------------------------ NSTEP = 31 TIME(PS) = 0.062 TEMP(K) = 297.25 PRESS = 0.0 Etot = -10407.4149 EKtot = 2705.7071 EPtot = -13113.1220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1869.6082 EELEC = -14932.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.0411 Ewald error estimate: 0.4618E-01 ------------------------------------------------------------------------------ NSTEP = 32 TIME(PS) = 0.064 TEMP(K) = 297.67 PRESS = 0.0 Etot = -10404.1574 EKtot = 2709.5129 EPtot = -13113.6703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1883.5198 EELEC = -14948.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -49.1877 Ewald error estimate: 0.4614E-01 ------------------------------------------------------------------------------ NSTEP = 33 TIME(PS) = 0.066 TEMP(K) = 297.79 PRESS = 0.0 Etot = -10401.6486 EKtot = 2710.5597 EPtot = -13112.2083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.7864 EELEC = -14960.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -48.1919 Ewald error estimate: 0.4605E-01 ------------------------------------------------------------------------------ NSTEP = 34 TIME(PS) = 0.068 TEMP(K) = 298.23 PRESS = 0.0 Etot = -10399.0520 EKtot = 2714.6006 EPtot = -13113.6526 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.9773 EELEC = -14974.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -47.9743 Ewald error estimate: 0.4577E-01 ------------------------------------------------------------------------------ NSTEP = 35 TIME(PS) = 0.070 TEMP(K) = 298.87 PRESS = 0.0 Etot = -10399.6610 EKtot = 2720.4468 EPtot = -13120.1078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.5638 EELEC = -14990.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -48.9697 Ewald error estimate: 0.4554E-01 ------------------------------------------------------------------------------ NSTEP = 36 TIME(PS) = 0.072 TEMP(K) = 299.76 PRESS = 0.0 Etot = -10404.1724 EKtot = 2728.4976 EPtot = -13132.6701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1928.5329 EELEC = -15010.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.7318 Ewald error estimate: 0.4521E-01 ------------------------------------------------------------------------------ NSTEP = 37 TIME(PS) = 0.074 TEMP(K) = 301.56 PRESS = 0.0 Etot = -10405.8857 EKtot = 2744.8574 EPtot = -13150.7431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.9842 EELEC = -15034.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.0175 Ewald error estimate: 0.4480E-01 ------------------------------------------------------------------------------ NSTEP = 38 TIME(PS) = 0.076 TEMP(K) = 304.01 PRESS = 0.0 Etot = -10405.7937 EKtot = 2767.2086 EPtot = -13173.0023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.9542 EELEC = -15062.4580 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.4985 Ewald error estimate: 0.4449E-01 ------------------------------------------------------------------------------ NSTEP = 39 TIME(PS) = 0.078 TEMP(K) = 306.84 PRESS = 0.0 Etot = -10403.5688 EKtot = 2792.9778 EPtot = -13196.5466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.0279 EELEC = -15091.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.4631 Ewald error estimate: 0.4414E-01 ------------------------------------------------------------------------------ NSTEP = 40 TIME(PS) = 0.080 TEMP(K) = 310.14 PRESS = 0.0 Etot = -10396.9863 EKtot = 2822.9597 EPtot = -13219.9461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.7479 EELEC = -15117.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.2168 Ewald error estimate: 0.4384E-01 ------------------------------------------------------------------------------ NSTEP = 41 TIME(PS) = 0.082 TEMP(K) = 312.39 PRESS = 0.0 Etot = -10393.6535 EKtot = 2843.4995 EPtot = -13237.1531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.0893 EELEC = -15137.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.7456 Ewald error estimate: 0.4363E-01 ------------------------------------------------------------------------------ NSTEP = 42 TIME(PS) = 0.084 TEMP(K) = 313.40 PRESS = 0.0 Etot = -10394.9912 EKtot = 2852.6443 EPtot = -13247.6355 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.3782 EELEC = -15150.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.2940 Ewald error estimate: 0.4357E-01 ------------------------------------------------------------------------------ NSTEP = 43 TIME(PS) = 0.086 TEMP(K) = 313.93 PRESS = 0.0 Etot = -10394.6533 EKtot = 2857.4863 EPtot = -13252.1396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.2435 EELEC = -15158.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.4381 Ewald error estimate: 0.4370E-01 ------------------------------------------------------------------------------ NSTEP = 44 TIME(PS) = 0.088 TEMP(K) = 313.72 PRESS = 0.0 Etot = -10397.6142 EKtot = 2855.5530 EPtot = -13253.1673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.0588 EELEC = -15163.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.3813 Ewald error estimate: 0.4387E-01 ------------------------------------------------------------------------------ NSTEP = 45 TIME(PS) = 0.090 TEMP(K) = 313.87 PRESS = 0.0 Etot = -10397.8749 EKtot = 2856.9552 EPtot = -13254.8300 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.7248 EELEC = -15168.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.9581 Ewald error estimate: 0.4402E-01 ------------------------------------------------------------------------------ NSTEP = 46 TIME(PS) = 0.092 TEMP(K) = 314.67 PRESS = 0.0 Etot = -10393.5877 EKtot = 2864.2282 EPtot = -13257.8159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1972.4122 EELEC = -15175.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.1374 Ewald error estimate: 0.4412E-01 ------------------------------------------------------------------------------ NSTEP = 47 TIME(PS) = 0.094 TEMP(K) = 315.37 PRESS = 0.0 Etot = -10393.4094 EKtot = 2870.6027 EPtot = -13264.0121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.7953 EELEC = -15185.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.8634 Ewald error estimate: 0.4404E-01 ------------------------------------------------------------------------------ NSTEP = 48 TIME(PS) = 0.096 TEMP(K) = 316.13 PRESS = 0.0 Etot = -10395.6842 EKtot = 2877.5574 EPtot = -13273.2415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1982.1015 EELEC = -15200.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.9796 Ewald error estimate: 0.4396E-01 ------------------------------------------------------------------------------ NSTEP = 49 TIME(PS) = 0.098 TEMP(K) = 317.16 PRESS = 0.0 Etot = -10393.0452 EKtot = 2886.8768 EPtot = -13279.9220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.5946 EELEC = -15214.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.9392 Ewald error estimate: 0.4377E-01 ------------------------------------------------------------------------------ NSTEP = 50 TIME(PS) = 0.100 TEMP(K) = 317.86 PRESS = 0.0 Etot = -10389.0604 EKtot = 2893.2895 EPtot = -13282.3499 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.5300 EELEC = -15226.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.9095 Ewald error estimate: 0.4378E-01 ------------------------------------------------------------------------------ NSTEP = 51 TIME(PS) = 0.102 TEMP(K) = 317.47 PRESS = 0.0 Etot = -10390.1263 EKtot = 2889.6804 EPtot = -13279.8066 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2005.7601 EELEC = -15235.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.1463 Ewald error estimate: 0.4382E-01 ------------------------------------------------------------------------------ NSTEP = 52 TIME(PS) = 0.104 TEMP(K) = 315.99 PRESS = 0.0 Etot = -10395.7926 EKtot = 2876.2712 EPtot = -13272.0638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.9613 EELEC = -15237.9503 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -50.0748 Ewald error estimate: 0.4387E-01 ------------------------------------------------------------------------------ NSTEP = 53 TIME(PS) = 0.106 TEMP(K) = 314.34 PRESS = 0.0 Etot = -10399.7355 EKtot = 2861.2016 EPtot = -13260.9371 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2026.9642 EELEC = -15236.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -51.4991 Ewald error estimate: 0.4400E-01 ------------------------------------------------------------------------------ NSTEP = 54 TIME(PS) = 0.108 TEMP(K) = 313.06 PRESS = 0.0 Etot = -10399.1635 EKtot = 2849.6157 EPtot = -13248.7791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2037.8888 EELEC = -15233.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.2091 Ewald error estimate: 0.4417E-01 ------------------------------------------------------------------------------ NSTEP = 55 TIME(PS) = 0.110 TEMP(K) = 312.04 PRESS = 0.0 Etot = -10397.1246 EKtot = 2840.3059 EPtot = -13237.4305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2048.1933 EELEC = -15231.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.8835 Ewald error estimate: 0.4430E-01 ------------------------------------------------------------------------------ NSTEP = 56 TIME(PS) = 0.112 TEMP(K) = 311.37 PRESS = 0.0 Etot = -10395.1319 EKtot = 2834.1882 EPtot = -13229.3202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2056.8103 EELEC = -15231.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.1937 Ewald error estimate: 0.4424E-01 ------------------------------------------------------------------------------ NSTEP = 57 TIME(PS) = 0.114 TEMP(K) = 311.02 PRESS = 0.0 Etot = -10392.3479 EKtot = 2831.0116 EPtot = -13223.3595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2063.4140 EELEC = -15233.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.6529 Ewald error estimate: 0.4405E-01 ------------------------------------------------------------------------------ NSTEP = 58 TIME(PS) = 0.116 TEMP(K) = 310.67 PRESS = 0.0 Etot = -10391.3789 EKtot = 2827.8647 EPtot = -13219.2436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2067.8477 EELEC = -15233.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.4169 Ewald error estimate: 0.4383E-01 ------------------------------------------------------------------------------ NSTEP = 59 TIME(PS) = 0.118 TEMP(K) = 310.12 PRESS = 0.0 Etot = -10392.2714 EKtot = 2822.8346 EPtot = -13215.1060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2069.9392 EELEC = -15231.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.3901 Ewald error estimate: 0.4374E-01 ------------------------------------------------------------------------------ NSTEP = 60 TIME(PS) = 0.120 TEMP(K) = 309.53 PRESS = 0.0 Etot = -10394.1280 EKtot = 2817.4893 EPtot = -13211.6173 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2069.5680 EELEC = -15227.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.5703 Ewald error estimate: 0.4369E-01 ------------------------------------------------------------------------------ NSTEP = 61 TIME(PS) = 0.122 TEMP(K) = 308.87 PRESS = 0.0 Etot = -10398.1641 EKtot = 2811.4358 EPtot = -13209.5999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2067.8692 EELEC = -15223.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.0778 Ewald error estimate: 0.4375E-01 ------------------------------------------------------------------------------ NSTEP = 62 TIME(PS) = 0.124 TEMP(K) = 308.57 PRESS = 0.0 Etot = -10401.9776 EKtot = 2808.6856 EPtot = -13210.6632 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2065.2096 EELEC = -15221.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.1407 Ewald error estimate: 0.4388E-01 ------------------------------------------------------------------------------ NSTEP = 63 TIME(PS) = 0.126 TEMP(K) = 309.24 PRESS = 0.0 Etot = -10401.7937 EKtot = 2814.8114 EPtot = -13216.6052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2061.7560 EELEC = -15223.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.0841 Ewald error estimate: 0.4391E-01 ------------------------------------------------------------------------------ NSTEP = 64 TIME(PS) = 0.128 TEMP(K) = 310.51 PRESS = 0.0 Etot = -10399.6889 EKtot = 2826.3531 EPtot = -13226.0420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2058.0820 EELEC = -15228.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.9875 Ewald error estimate: 0.4397E-01 ------------------------------------------------------------------------------ NSTEP = 65 TIME(PS) = 0.130 TEMP(K) = 311.90 PRESS = 0.0 Etot = -10397.3044 EKtot = 2838.9962 EPtot = -13236.3007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2054.5978 EELEC = -15235.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.6445 Ewald error estimate: 0.4406E-01 ------------------------------------------------------------------------------ NSTEP = 66 TIME(PS) = 0.132 TEMP(K) = 313.19 PRESS = 0.0 Etot = -10395.6408 EKtot = 2850.7296 EPtot = -13246.3703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2051.5425 EELEC = -15243.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.8997 Ewald error estimate: 0.4397E-01 ------------------------------------------------------------------------------ NSTEP = 67 TIME(PS) = 0.134 TEMP(K) = 313.77 PRESS = 0.0 Etot = -10398.1443 EKtot = 2856.0145 EPtot = -13254.1588 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2049.2219 EELEC = -15249.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.1680 Ewald error estimate: 0.4385E-01 ------------------------------------------------------------------------------ NSTEP = 68 TIME(PS) = 0.136 TEMP(K) = 313.99 PRESS = 0.0 Etot = -10399.9552 EKtot = 2858.0478 EPtot = -13258.0030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2048.1764 EELEC = -15252.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.4563 Ewald error estimate: 0.4376E-01 ------------------------------------------------------------------------------ NSTEP = 69 TIME(PS) = 0.138 TEMP(K) = 313.71 PRESS = 0.0 Etot = -10401.1071 EKtot = 2855.5256 EPtot = -13256.6327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2048.4185 EELEC = -15252.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.9037 Ewald error estimate: 0.4365E-01 ------------------------------------------------------------------------------ NSTEP = 70 TIME(PS) = 0.140 TEMP(K) = 312.45 PRESS = 0.0 Etot = -10407.5290 EKtot = 2843.9868 EPtot = -13251.5158 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2049.6168 EELEC = -15248.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.9029 Ewald error estimate: 0.4353E-01 ------------------------------------------------------------------------------ NSTEP = 71 TIME(PS) = 0.142 TEMP(K) = 311.04 PRESS = 0.0 Etot = -10414.4830 EKtot = 2831.2195 EPtot = -13245.7025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2051.8144 EELEC = -15243.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.2953 Ewald error estimate: 0.4359E-01 ------------------------------------------------------------------------------ NSTEP = 72 TIME(PS) = 0.144 TEMP(K) = 309.81 PRESS = 0.0 Etot = -10419.6498 EKtot = 2819.9911 EPtot = -13239.6408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2054.9319 EELEC = -15239.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.1869 Ewald error estimate: 0.4367E-01 ------------------------------------------------------------------------------ NSTEP = 73 TIME(PS) = 0.146 TEMP(K) = 308.87 PRESS = 0.0 Etot = -10423.2082 EKtot = 2811.4472 EPtot = -13234.6554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2058.8441 EELEC = -15238.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.4527 Ewald error estimate: 0.4369E-01 ------------------------------------------------------------------------------ NSTEP = 74 TIME(PS) = 0.148 TEMP(K) = 308.64 PRESS = 0.0 Etot = -10421.5100 EKtot = 2809.3124 EPtot = -13230.8224 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2063.2819 EELEC = -15239.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.4555 Ewald error estimate: 0.4368E-01 ------------------------------------------------------------------------------ NSTEP = 75 TIME(PS) = 0.150 TEMP(K) = 308.84 PRESS = 0.0 Etot = -10418.8045 EKtot = 2811.1230 EPtot = -13229.9275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2067.1123 EELEC = -15243.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.1607 Ewald error estimate: 0.4365E-01 ------------------------------------------------------------------------------ NSTEP = 76 TIME(PS) = 0.152 TEMP(K) = 309.34 PRESS = 0.0 Etot = -10416.1988 EKtot = 2815.7476 EPtot = -13231.9464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2070.1188 EELEC = -15249.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.1126 Ewald error estimate: 0.4372E-01 ------------------------------------------------------------------------------ NSTEP = 77 TIME(PS) = 0.154 TEMP(K) = 310.13 PRESS = 0.0 Etot = -10414.4589 EKtot = 2822.9468 EPtot = -13237.4056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2072.0440 EELEC = -15257.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.2200 Ewald error estimate: 0.4362E-01 ------------------------------------------------------------------------------ NSTEP = 78 TIME(PS) = 0.156 TEMP(K) = 310.80 PRESS = 0.0 Etot = -10412.5427 EKtot = 2829.0472 EPtot = -13241.5899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2073.5071 EELEC = -15261.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.3803 Ewald error estimate: 0.4366E-01 ------------------------------------------------------------------------------ NSTEP = 79 TIME(PS) = 0.158 TEMP(K) = 311.20 PRESS = 0.0 Etot = -10411.4744 EKtot = 2832.6771 EPtot = -13244.1515 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2073.6546 EELEC = -15262.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.2108 Ewald error estimate: 0.4360E-01 ------------------------------------------------------------------------------ NSTEP = 80 TIME(PS) = 0.160 TEMP(K) = 311.27 PRESS = 0.0 Etot = -10409.7242 EKtot = 2833.3044 EPtot = -13243.0287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2072.0876 EELEC = -15259.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.7833 Ewald error estimate: 0.4358E-01 ------------------------------------------------------------------------------ NSTEP = 81 TIME(PS) = 0.162 TEMP(K) = 310.97 PRESS = 0.0 Etot = -10409.9203 EKtot = 2830.5800 EPtot = -13240.5003 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2069.1770 EELEC = -15254.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.6046 Ewald error estimate: 0.4353E-01 ------------------------------------------------------------------------------ NSTEP = 82 TIME(PS) = 0.164 TEMP(K) = 310.52 PRESS = 0.0 Etot = -10410.2337 EKtot = 2826.4301 EPtot = -13236.6638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2065.0185 EELEC = -15247.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.5525 Ewald error estimate: 0.4352E-01 ------------------------------------------------------------------------------ NSTEP = 83 TIME(PS) = 0.166 TEMP(K) = 310.34 PRESS = 0.0 Etot = -10409.5781 EKtot = 2824.8576 EPtot = -13234.4357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2059.1684 EELEC = -15239.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.7039 Ewald error estimate: 0.4357E-01 ------------------------------------------------------------------------------ NSTEP = 84 TIME(PS) = 0.168 TEMP(K) = 310.69 PRESS = 0.0 Etot = -10408.5697 EKtot = 2827.9712 EPtot = -13236.5410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2052.5076 EELEC = -15235.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.3083 Ewald error estimate: 0.4343E-01 ------------------------------------------------------------------------------ NSTEP = 85 TIME(PS) = 0.170 TEMP(K) = 311.36 PRESS = 0.0 Etot = -10408.9826 EKtot = 2834.0640 EPtot = -13243.0466 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2044.9979 EELEC = -15234.1526 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.8919 Ewald error estimate: 0.4342E-01 ------------------------------------------------------------------------------ NSTEP = 86 TIME(PS) = 0.172 TEMP(K) = 312.07 PRESS = 0.0 Etot = -10412.0157 EKtot = 2840.5273 EPtot = -13252.5430 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2036.9716 EELEC = -15235.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.4823 Ewald error estimate: 0.4340E-01 ------------------------------------------------------------------------------ NSTEP = 87 TIME(PS) = 0.174 TEMP(K) = 312.87 PRESS = 0.0 Etot = -10413.0611 EKtot = 2847.8317 EPtot = -13260.8928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2028.7891 EELEC = -15235.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.1055 Ewald error estimate: 0.4339E-01 ------------------------------------------------------------------------------ NSTEP = 88 TIME(PS) = 0.176 TEMP(K) = 313.94 PRESS = 0.0 Etot = -10411.4774 EKtot = 2857.5833 EPtot = -13269.0607 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2021.2702 EELEC = -15236.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.7374 Ewald error estimate: 0.4338E-01 ------------------------------------------------------------------------------ NSTEP = 89 TIME(PS) = 0.178 TEMP(K) = 315.08 PRESS = 0.0 Etot = -10409.7996 EKtot = 2867.9395 EPtot = -13277.7392 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.1277 EELEC = -15237.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.3429 Ewald error estimate: 0.4320E-01 ------------------------------------------------------------------------------ NSTEP = 90 TIME(PS) = 0.180 TEMP(K) = 315.88 PRESS = 0.0 Etot = -10409.8644 EKtot = 2875.2793 EPtot = -13285.1437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2007.7868 EELEC = -15238.5165 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.4140 Ewald error estimate: 0.4300E-01 ------------------------------------------------------------------------------ NSTEP = 91 TIME(PS) = 0.182 TEMP(K) = 316.02 PRESS = 0.0 Etot = -10414.2048 EKtot = 2876.5571 EPtot = -13290.7619 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2002.1335 EELEC = -15239.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.7691 Ewald error estimate: 0.4271E-01 ------------------------------------------------------------------------------ NSTEP = 92 TIME(PS) = 0.184 TEMP(K) = 316.42 PRESS = 0.0 Etot = -10417.4684 EKtot = 2880.1326 EPtot = -13297.6010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1997.1506 EELEC = -15240.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.2438 Ewald error estimate: 0.4250E-01 ------------------------------------------------------------------------------ NSTEP = 93 TIME(PS) = 0.186 TEMP(K) = 317.32 PRESS = 0.0 Etot = -10416.3926 EKtot = 2888.3292 EPtot = -13304.7218 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.9655 EELEC = -15242.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.0965 Ewald error estimate: 0.4228E-01 ------------------------------------------------------------------------------ NSTEP = 94 TIME(PS) = 0.188 TEMP(K) = 318.34 PRESS = 0.0 Etot = -10413.5360 EKtot = 2897.5955 EPtot = -13311.1316 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1989.4157 EELEC = -15245.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.8446 Ewald error estimate: 0.4219E-01 ------------------------------------------------------------------------------ NSTEP = 95 TIME(PS) = 0.190 TEMP(K) = 318.84 PRESS = 0.0 Etot = -10415.0495 EKtot = 2902.1605 EPtot = -13317.2100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.4632 EELEC = -15248.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.4379 Ewald error estimate: 0.4229E-01 ------------------------------------------------------------------------------ NSTEP = 96 TIME(PS) = 0.192 TEMP(K) = 319.08 PRESS = 0.0 Etot = -10417.0580 EKtot = 2904.3394 EPtot = -13321.3974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.6018 EELEC = -15248.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.2413 Ewald error estimate: 0.4250E-01 ------------------------------------------------------------------------------ NSTEP = 97 TIME(PS) = 0.194 TEMP(K) = 319.19 PRESS = 0.0 Etot = -10418.0513 EKtot = 2905.4017 EPtot = -13323.4530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.8173 EELEC = -15247.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.8668 Ewald error estimate: 0.4276E-01 ------------------------------------------------------------------------------ NSTEP = 98 TIME(PS) = 0.196 TEMP(K) = 318.58 PRESS = 0.0 Etot = -10422.2013 EKtot = 2899.7921 EPtot = -13321.9933 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.0509 EELEC = -15243.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.0970 Ewald error estimate: 0.4308E-01 ------------------------------------------------------------------------------ NSTEP = 99 TIME(PS) = 0.198 TEMP(K) = 318.03 PRESS = 0.0 Etot = -10423.2556 EKtot = 2894.8496 EPtot = -13318.1052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.2543 EELEC = -15238.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.3605 Ewald error estimate: 0.4334E-01 ------------------------------------------------------------------------------ NSTEP = 100 TIME(PS) = 0.200 TEMP(K) = 318.08 PRESS = 0.0 Etot = -10420.0567 EKtot = 2895.2778 EPtot = -13315.3345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1972.4418 EELEC = -15234.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.8732 Ewald error estimate: 0.4347E-01 ------------------------------------------------------------------------------ NSTEP = 101 TIME(PS) = 0.202 TEMP(K) = 318.20 PRESS = 0.0 Etot = -10417.9792 EKtot = 2896.3442 EPtot = -13314.3234 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.5821 EELEC = -15231.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -52.7870 Ewald error estimate: 0.4343E-01 ------------------------------------------------------------------------------ NSTEP = 102 TIME(PS) = 0.204 TEMP(K) = 317.68 PRESS = 0.0 Etot = -10421.2572 EKtot = 2891.6732 EPtot = -13312.9304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.8151 EELEC = -15226.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.4198 Ewald error estimate: 0.4336E-01 ------------------------------------------------------------------------------ NSTEP = 103 TIME(PS) = 0.206 TEMP(K) = 316.74 PRESS = 0.0 Etot = -10427.5097 EKtot = 2883.1032 EPtot = -13310.6130 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1964.2440 EELEC = -15220.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -53.9552 Ewald error estimate: 0.4333E-01 ------------------------------------------------------------------------------ NSTEP = 104 TIME(PS) = 0.208 TEMP(K) = 315.93 PRESS = 0.0 Etot = -10431.7848 EKtot = 2875.7293 EPtot = -13307.5141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.8400 EELEC = -15214.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -54.7710 Ewald error estimate: 0.4323E-01 ------------------------------------------------------------------------------ NSTEP = 105 TIME(PS) = 0.210 TEMP(K) = 315.43 PRESS = 0.0 Etot = -10433.3966 EKtot = 2871.1676 EPtot = -13304.5642 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1959.4426 EELEC = -15208.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.4272 Ewald error estimate: 0.4317E-01 ------------------------------------------------------------------------------ NSTEP = 106 TIME(PS) = 0.212 TEMP(K) = 314.89 PRESS = 0.0 Etot = -10436.1569 EKtot = 2866.1926 EPtot = -13302.3495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.2007 EELEC = -15203.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.7939 Ewald error estimate: 0.4315E-01 ------------------------------------------------------------------------------ NSTEP = 107 TIME(PS) = 0.214 TEMP(K) = 314.52 PRESS = 0.0 Etot = -10437.9316 EKtot = 2862.8959 EPtot = -13300.8275 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.8474 EELEC = -15200.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.6636 Ewald error estimate: 0.4319E-01 ------------------------------------------------------------------------------ NSTEP = 108 TIME(PS) = 0.216 TEMP(K) = 314.48 PRESS = 0.0 Etot = -10438.5851 EKtot = 2862.5343 EPtot = -13301.1194 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.0948 EELEC = -15197.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.8965 Ewald error estimate: 0.4327E-01 ------------------------------------------------------------------------------ NSTEP = 109 TIME(PS) = 0.218 TEMP(K) = 314.45 PRESS = 0.0 Etot = -10438.8937 EKtot = 2862.2534 EPtot = -13301.1470 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.0994 EELEC = -15194.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.4901 Ewald error estimate: 0.4321E-01 ------------------------------------------------------------------------------ NSTEP = 110 TIME(PS) = 0.220 TEMP(K) = 314.17 PRESS = 0.0 Etot = -10442.3446 EKtot = 2859.6688 EPtot = -13302.0134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.9601 EELEC = -15191.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.1342 Ewald error estimate: 0.4315E-01 ------------------------------------------------------------------------------ NSTEP = 111 TIME(PS) = 0.222 TEMP(K) = 313.90 PRESS = 0.0 Etot = -10444.2523 EKtot = 2857.2199 EPtot = -13301.4722 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.8569 EELEC = -15187.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.5693 Ewald error estimate: 0.4293E-01 ------------------------------------------------------------------------------ NSTEP = 112 TIME(PS) = 0.224 TEMP(K) = 313.76 PRESS = 0.0 Etot = -10444.2462 EKtot = 2855.9285 EPtot = -13300.1748 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.9434 EELEC = -15183.3721 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.7460 Ewald error estimate: 0.4270E-01 ------------------------------------------------------------------------------ NSTEP = 113 TIME(PS) = 0.226 TEMP(K) = 313.61 PRESS = 0.0 Etot = -10442.7625 EKtot = 2854.5411 EPtot = -13297.3036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.1975 EELEC = -15177.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.5424 Ewald error estimate: 0.4248E-01 ------------------------------------------------------------------------------ NSTEP = 114 TIME(PS) = 0.228 TEMP(K) = 313.63 PRESS = 0.0 Etot = -10439.2487 EKtot = 2854.7826 EPtot = -13294.0313 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.6238 EELEC = -15172.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.9118 Ewald error estimate: 0.4227E-01 ------------------------------------------------------------------------------ NSTEP = 115 TIME(PS) = 0.230 TEMP(K) = 313.40 PRESS = 0.0 Etot = -10439.7619 EKtot = 2852.6414 EPtot = -13292.4033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.6615 EELEC = -15168.7659 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.2988 Ewald error estimate: 0.4207E-01 ------------------------------------------------------------------------------ NSTEP = 116 TIME(PS) = 0.232 TEMP(K) = 313.57 PRESS = 0.0 Etot = -10438.1424 EKtot = 2854.2483 EPtot = -13292.3908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1931.6021 EELEC = -15167.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.3711 Ewald error estimate: 0.4195E-01 ------------------------------------------------------------------------------ NSTEP = 117 TIME(PS) = 0.234 TEMP(K) = 314.01 PRESS = 0.0 Etot = -10435.5216 EKtot = 2858.2431 EPtot = -13293.7647 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1931.8116 EELEC = -15169.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.1612 Ewald error estimate: 0.4193E-01 ------------------------------------------------------------------------------ NSTEP = 118 TIME(PS) = 0.236 TEMP(K) = 314.29 PRESS = 0.0 Etot = -10436.7071 EKtot = 2860.8107 EPtot = -13297.5178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.0140 EELEC = -15174.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.8153 Ewald error estimate: 0.4184E-01 ------------------------------------------------------------------------------ NSTEP = 119 TIME(PS) = 0.238 TEMP(K) = 314.89 PRESS = 0.0 Etot = -10437.6938 EKtot = 2866.1894 EPtot = -13303.8833 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.6539 EELEC = -15182.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.7048 Ewald error estimate: 0.4174E-01 ------------------------------------------------------------------------------ NSTEP = 120 TIME(PS) = 0.240 TEMP(K) = 315.82 PRESS = 0.0 Etot = -10437.5734 EKtot = 2874.7014 EPtot = -13312.2749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.7985 EELEC = -15192.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.8292 Ewald error estimate: 0.4167E-01 ------------------------------------------------------------------------------ NSTEP = 121 TIME(PS) = 0.242 TEMP(K) = 316.56 PRESS = 0.0 Etot = -10440.1269 EKtot = 2881.4504 EPtot = -13321.5773 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.0474 EELEC = -15201.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.8115 Ewald error estimate: 0.4161E-01 ------------------------------------------------------------------------------ NSTEP = 122 TIME(PS) = 0.244 TEMP(K) = 317.39 PRESS = 0.0 Etot = -10440.5580 EKtot = 2889.0019 EPtot = -13329.5599 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.1203 EELEC = -15210.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2997 Ewald error estimate: 0.4159E-01 ------------------------------------------------------------------------------ NSTEP = 123 TIME(PS) = 0.246 TEMP(K) = 318.35 PRESS = 0.0 Etot = -10435.5082 EKtot = 2897.7393 EPtot = -13333.2475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1943.1333 EELEC = -15216.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0705 Ewald error estimate: 0.4169E-01 ------------------------------------------------------------------------------ NSTEP = 124 TIME(PS) = 0.248 TEMP(K) = 318.38 PRESS = 0.0 Etot = -10434.1000 EKtot = 2897.9626 EPtot = -13332.0626 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.1876 EELEC = -15218.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3996 Ewald error estimate: 0.4190E-01 ------------------------------------------------------------------------------ NSTEP = 125 TIME(PS) = 0.250 TEMP(K) = 317.47 PRESS = 0.0 Etot = -10437.9395 EKtot = 2889.6876 EPtot = -13327.6272 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.3927 EELEC = -15218.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.9896 Ewald error estimate: 0.4211E-01 ------------------------------------------------------------------------------ NSTEP = 126 TIME(PS) = 0.252 TEMP(K) = 316.31 PRESS = 0.0 Etot = -10442.9226 EKtot = 2879.1610 EPtot = -13322.0836 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.0650 EELEC = -15215.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.3009 Ewald error estimate: 0.4224E-01 ------------------------------------------------------------------------------ NSTEP = 127 TIME(PS) = 0.254 TEMP(K) = 315.25 PRESS = 0.0 Etot = -10446.7900 EKtot = 2869.5405 EPtot = -13316.3305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.0268 EELEC = -15212.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.1149 Ewald error estimate: 0.4235E-01 ------------------------------------------------------------------------------ NSTEP = 128 TIME(PS) = 0.256 TEMP(K) = 314.48 PRESS = 0.0 Etot = -10446.9445 EKtot = 2862.4582 EPtot = -13309.4028 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.2058 EELEC = -15207.8601 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.7484 Ewald error estimate: 0.4238E-01 ------------------------------------------------------------------------------ NSTEP = 129 TIME(PS) = 0.258 TEMP(K) = 314.17 PRESS = 0.0 Etot = -10443.6510 EKtot = 2859.6825 EPtot = -13303.3335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1959.2554 EELEC = -15204.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3518 Ewald error estimate: 0.4226E-01 ------------------------------------------------------------------------------ NSTEP = 130 TIME(PS) = 0.260 TEMP(K) = 314.12 PRESS = 0.0 Etot = -10436.9606 EKtot = 2859.1821 EPtot = -13296.1427 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.5724 EELEC = -15200.8692 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8460 Ewald error estimate: 0.4217E-01 ------------------------------------------------------------------------------ NSTEP = 131 TIME(PS) = 0.262 TEMP(K) = 313.42 PRESS = 0.0 Etot = -10436.6773 EKtot = 2852.8289 EPtot = -13289.5061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.4532 EELEC = -15197.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.1354 Ewald error estimate: 0.4199E-01 ------------------------------------------------------------------------------ NSTEP = 132 TIME(PS) = 0.264 TEMP(K) = 312.61 PRESS = 0.0 Etot = -10440.7022 EKtot = 2845.4997 EPtot = -13286.2019 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.2377 EELEC = -15197.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.3945 Ewald error estimate: 0.4187E-01 ------------------------------------------------------------------------------ NSTEP = 133 TIME(PS) = 0.266 TEMP(K) = 312.36 PRESS = 0.0 Etot = -10442.5944 EKtot = 2843.1700 EPtot = -13285.7644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1970.8598 EELEC = -15197.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7540 Ewald error estimate: 0.4173E-01 ------------------------------------------------------------------------------ NSTEP = 134 TIME(PS) = 0.268 TEMP(K) = 312.08 PRESS = 0.0 Etot = -10447.0431 EKtot = 2840.6340 EPtot = -13287.6771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.2667 EELEC = -15201.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.7280 Ewald error estimate: 0.4162E-01 ------------------------------------------------------------------------------ NSTEP = 135 TIME(PS) = 0.270 TEMP(K) = 311.98 PRESS = 0.0 Etot = -10450.2184 EKtot = 2839.7705 EPtot = -13289.9889 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.6765 EELEC = -15206.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6578 Ewald error estimate: 0.4165E-01 ------------------------------------------------------------------------------ NSTEP = 136 TIME(PS) = 0.272 TEMP(K) = 312.33 PRESS = 0.0 Etot = -10450.2714 EKtot = 2842.9633 EPtot = -13293.2347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.2697 EELEC = -15212.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9572 Ewald error estimate: 0.4153E-01 ------------------------------------------------------------------------------ NSTEP = 137 TIME(PS) = 0.274 TEMP(K) = 312.38 PRESS = 0.0 Etot = -10453.6964 EKtot = 2843.4060 EPtot = -13297.1024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.9456 EELEC = -15219.3180 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7300 Ewald error estimate: 0.4152E-01 ------------------------------------------------------------------------------ NSTEP = 138 TIME(PS) = 0.276 TEMP(K) = 312.41 PRESS = 0.0 Etot = -10457.0413 EKtot = 2843.6430 EPtot = -13300.6843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.5423 EELEC = -15224.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6593 Ewald error estimate: 0.4150E-01 ------------------------------------------------------------------------------ NSTEP = 139 TIME(PS) = 0.278 TEMP(K) = 312.42 PRESS = 0.0 Etot = -10459.1571 EKtot = 2843.7069 EPtot = -13302.8640 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.3510 EELEC = -15228.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8729 Ewald error estimate: 0.4139E-01 ------------------------------------------------------------------------------ NSTEP = 140 TIME(PS) = 0.280 TEMP(K) = 312.00 PRESS = 0.0 Etot = -10462.7423 EKtot = 2839.8888 EPtot = -13302.6311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1989.1062 EELEC = -15230.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2010 Ewald error estimate: 0.4140E-01 ------------------------------------------------------------------------------ NSTEP = 141 TIME(PS) = 0.282 TEMP(K) = 311.68 PRESS = 0.0 Etot = -10463.4196 EKtot = 2837.0139 EPtot = -13300.4336 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1991.3886 EELEC = -15231.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2862 Ewald error estimate: 0.4142E-01 ------------------------------------------------------------------------------ NSTEP = 142 TIME(PS) = 0.284 TEMP(K) = 311.22 PRESS = 0.0 Etot = -10463.6972 EKtot = 2832.7948 EPtot = -13296.4920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.3416 EELEC = -15229.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.8432 Ewald error estimate: 0.4153E-01 ------------------------------------------------------------------------------ NSTEP = 143 TIME(PS) = 0.286 TEMP(K) = 310.43 PRESS = 0.0 Etot = -10467.5391 EKtot = 2825.6640 EPtot = -13293.2031 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.0170 EELEC = -15226.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6045 Ewald error estimate: 0.4169E-01 ------------------------------------------------------------------------------ NSTEP = 144 TIME(PS) = 0.288 TEMP(K) = 310.19 PRESS = 0.0 Etot = -10466.9850 EKtot = 2823.4776 EPtot = -13290.4625 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1990.2641 EELEC = -15220.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8562 Ewald error estimate: 0.4190E-01 ------------------------------------------------------------------------------ NSTEP = 145 TIME(PS) = 0.290 TEMP(K) = 309.80 PRESS = 0.0 Etot = -10468.9516 EKtot = 2819.9266 EPtot = -13288.8782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1987.7065 EELEC = -15215.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5030 Ewald error estimate: 0.4206E-01 ------------------------------------------------------------------------------ NSTEP = 146 TIME(PS) = 0.292 TEMP(K) = 309.21 PRESS = 0.0 Etot = -10473.3037 EKtot = 2814.5022 EPtot = -13287.8059 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.2689 EELEC = -15209.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1180 Ewald error estimate: 0.4225E-01 ------------------------------------------------------------------------------ NSTEP = 147 TIME(PS) = 0.294 TEMP(K) = 308.79 PRESS = 0.0 Etot = -10479.1836 EKtot = 2810.7341 EPtot = -13289.9177 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1979.6414 EELEC = -15207.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9457 Ewald error estimate: 0.4235E-01 ------------------------------------------------------------------------------ NSTEP = 148 TIME(PS) = 0.296 TEMP(K) = 308.92 PRESS = 0.0 Etot = -10482.7830 EKtot = 2811.9022 EPtot = -13294.6852 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1974.4829 EELEC = -15208.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3924 Ewald error estimate: 0.4228E-01 ------------------------------------------------------------------------------ NSTEP = 149 TIME(PS) = 0.298 TEMP(K) = 310.24 PRESS = 0.0 Etot = -10480.9155 EKtot = 2823.8984 EPtot = -13304.8139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.7439 EELEC = -15213.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6302 Ewald error estimate: 0.4224E-01 ------------------------------------------------------------------------------ NSTEP = 150 TIME(PS) = 0.300 TEMP(K) = 312.03 PRESS = 0.0 Etot = -10479.2778 EKtot = 2840.2158 EPtot = -13319.4936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.9303 EELEC = -15222.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0592 Ewald error estimate: 0.4223E-01 ------------------------------------------------------------------------------ NSTEP = 151 TIME(PS) = 0.302 TEMP(K) = 313.96 PRESS = 0.0 Etot = -10477.8921 EKtot = 2857.7644 EPtot = -13335.6565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.3880 EELEC = -15231.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7328 Ewald error estimate: 0.4233E-01 ------------------------------------------------------------------------------ NSTEP = 152 TIME(PS) = 0.304 TEMP(K) = 315.72 PRESS = 0.0 Etot = -10475.9391 EKtot = 2873.7896 EPtot = -13349.7287 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.0744 EELEC = -15239.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9311 Ewald error estimate: 0.4231E-01 ------------------------------------------------------------------------------ NSTEP = 153 TIME(PS) = 0.306 TEMP(K) = 316.74 PRESS = 0.0 Etot = -10473.7815 EKtot = 2883.1051 EPtot = -13356.8865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.2146 EELEC = -15244.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6923 Ewald error estimate: 0.4246E-01 ------------------------------------------------------------------------------ NSTEP = 154 TIME(PS) = 0.308 TEMP(K) = 316.74 PRESS = 0.0 Etot = -10473.6443 EKtot = 2883.0508 EPtot = -13356.6951 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1943.2027 EELEC = -15242.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8186 Ewald error estimate: 0.4264E-01 ------------------------------------------------------------------------------ NSTEP = 155 TIME(PS) = 0.310 TEMP(K) = 316.13 PRESS = 0.0 Etot = -10472.5753 EKtot = 2877.5330 EPtot = -13350.1083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.0080 EELEC = -15233.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.5054 Ewald error estimate: 0.4274E-01 ------------------------------------------------------------------------------ NSTEP = 156 TIME(PS) = 0.312 TEMP(K) = 314.98 PRESS = 0.0 Etot = -10473.1164 EKtot = 2867.0707 EPtot = -13340.1871 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.6949 EELEC = -15221.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.3397 Ewald error estimate: 0.4288E-01 ------------------------------------------------------------------------------ NSTEP = 157 TIME(PS) = 0.314 TEMP(K) = 313.53 PRESS = 0.0 Etot = -10473.2798 EKtot = 2853.8122 EPtot = -13327.0920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.2389 EELEC = -15207.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.5568 Ewald error estimate: 0.4290E-01 ------------------------------------------------------------------------------ NSTEP = 158 TIME(PS) = 0.316 TEMP(K) = 311.90 PRESS = 0.0 Etot = -10474.0725 EKtot = 2838.9851 EPtot = -13313.0576 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.6613 EELEC = -15194.5998 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.1190 Ewald error estimate: 0.4290E-01 ------------------------------------------------------------------------------ NSTEP = 159 TIME(PS) = 0.318 TEMP(K) = 311.09 PRESS = 0.0 Etot = -10469.8600 EKtot = 2831.6274 EPtot = -13301.4875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.3961 EELEC = -15184.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.2626 Ewald error estimate: 0.4289E-01 ------------------------------------------------------------------------------ NSTEP = 160 TIME(PS) = 0.320 TEMP(K) = 310.98 PRESS = 0.0 Etot = -10465.1602 EKtot = 2830.6455 EPtot = -13295.8057 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.6283 EELEC = -15179.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.8157 Ewald error estimate: 0.4275E-01 ------------------------------------------------------------------------------ NSTEP = 161 TIME(PS) = 0.322 TEMP(K) = 311.19 PRESS = 0.0 Etot = -10463.1737 EKtot = 2832.5609 EPtot = -13295.7345 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.7115 EELEC = -15180.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8649 Ewald error estimate: 0.4244E-01 ------------------------------------------------------------------------------ NSTEP = 162 TIME(PS) = 0.324 TEMP(K) = 311.96 PRESS = 0.0 Etot = -10459.9174 EKtot = 2839.5458 EPtot = -13299.4631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1944.6277 EELEC = -15184.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3811 Ewald error estimate: 0.4211E-01 ------------------------------------------------------------------------------ NSTEP = 163 TIME(PS) = 0.326 TEMP(K) = 312.32 PRESS = 0.0 Etot = -10460.4554 EKtot = 2842.8751 EPtot = -13303.3306 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.7431 EELEC = -15189.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2075 Ewald error estimate: 0.4189E-01 ------------------------------------------------------------------------------ NSTEP = 164 TIME(PS) = 0.328 TEMP(K) = 311.92 PRESS = 0.0 Etot = -10465.4673 EKtot = 2839.1881 EPtot = -13304.6554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.6969 EELEC = -15194.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6237 Ewald error estimate: 0.4166E-01 ------------------------------------------------------------------------------ NSTEP = 165 TIME(PS) = 0.330 TEMP(K) = 311.60 PRESS = 0.0 Etot = -10466.5062 EKtot = 2836.2476 EPtot = -13302.7539 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.6695 EELEC = -15196.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.5194 Ewald error estimate: 0.4152E-01 ------------------------------------------------------------------------------ NSTEP = 166 TIME(PS) = 0.332 TEMP(K) = 310.98 PRESS = 0.0 Etot = -10467.9495 EKtot = 2830.6189 EPtot = -13298.5684 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.0249 EELEC = -15196.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.5510 Ewald error estimate: 0.4144E-01 ------------------------------------------------------------------------------ NSTEP = 167 TIME(PS) = 0.334 TEMP(K) = 310.12 PRESS = 0.0 Etot = -10471.6213 EKtot = 2822.7785 EPtot = -13294.3998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1958.5724 EELEC = -15192.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6837 Ewald error estimate: 0.4140E-01 ------------------------------------------------------------------------------ NSTEP = 168 TIME(PS) = 0.336 TEMP(K) = 309.96 PRESS = 0.0 Etot = -10469.9114 EKtot = 2821.3498 EPtot = -13291.2612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.3981 EELEC = -15189.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5411 Ewald error estimate: 0.4134E-01 ------------------------------------------------------------------------------ NSTEP = 169 TIME(PS) = 0.338 TEMP(K) = 310.15 PRESS = 0.0 Etot = -10466.9308 EKtot = 2823.0585 EPtot = -13289.9894 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.5305 EELEC = -15188.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0639 Ewald error estimate: 0.4129E-01 ------------------------------------------------------------------------------ NSTEP = 170 TIME(PS) = 0.340 TEMP(K) = 310.50 PRESS = 0.0 Etot = -10462.4627 EKtot = 2826.2370 EPtot = -13288.6997 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.2996 EELEC = -15188.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6729 Ewald error estimate: 0.4124E-01 ------------------------------------------------------------------------------ NSTEP = 171 TIME(PS) = 0.342 TEMP(K) = 310.51 PRESS = 0.0 Etot = -10461.1455 EKtot = 2826.4024 EPtot = -13287.5479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1959.4409 EELEC = -15187.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.7853 Ewald error estimate: 0.4126E-01 ------------------------------------------------------------------------------ NSTEP = 172 TIME(PS) = 0.344 TEMP(K) = 310.14 PRESS = 0.0 Etot = -10462.3446 EKtot = 2822.9644 EPtot = -13285.3090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.0816 EELEC = -15182.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.2241 Ewald error estimate: 0.4140E-01 ------------------------------------------------------------------------------ NSTEP = 173 TIME(PS) = 0.346 TEMP(K) = 309.80 PRESS = 0.0 Etot = -10460.2072 EKtot = 2819.9170 EPtot = -13280.1242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.4640 EELEC = -15171.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8099 Ewald error estimate: 0.4155E-01 ------------------------------------------------------------------------------ NSTEP = 174 TIME(PS) = 0.348 TEMP(K) = 309.04 PRESS = 0.0 Etot = -10455.9070 EKtot = 2812.9823 EPtot = -13268.8893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.5813 EELEC = -15155.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3022 Ewald error estimate: 0.4179E-01 ------------------------------------------------------------------------------ NSTEP = 175 TIME(PS) = 0.350 TEMP(K) = 307.78 PRESS = 0.0 Etot = -10454.0256 EKtot = 2801.5126 EPtot = -13255.5382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.9362 EELEC = -15135.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9541 Ewald error estimate: 0.4211E-01 ------------------------------------------------------------------------------ NSTEP = 176 TIME(PS) = 0.352 TEMP(K) = 306.52 PRESS = 0.0 Etot = -10454.6744 EKtot = 2790.0891 EPtot = -13244.7635 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1931.2187 EELEC = -15118.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.6388 Ewald error estimate: 0.4223E-01 ------------------------------------------------------------------------------ NSTEP = 177 TIME(PS) = 0.354 TEMP(K) = 306.02 PRESS = 0.0 Etot = -10456.8876 EKtot = 2785.4910 EPtot = -13242.3786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.9685 EELEC = -15107.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3337 Ewald error estimate: 0.4235E-01 ------------------------------------------------------------------------------ NSTEP = 178 TIME(PS) = 0.356 TEMP(K) = 306.66 PRESS = 0.0 Etot = -10458.8186 EKtot = 2791.3566 EPtot = -13250.1752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.6328 EELEC = -15106.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7192 Ewald error estimate: 0.4220E-01 ------------------------------------------------------------------------------ NSTEP = 179 TIME(PS) = 0.358 TEMP(K) = 308.74 PRESS = 0.0 Etot = -10459.3712 EKtot = 2810.2337 EPtot = -13269.6049 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.2079 EELEC = -15116.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4980 Ewald error estimate: 0.4184E-01 ------------------------------------------------------------------------------ NSTEP = 180 TIME(PS) = 0.360 TEMP(K) = 311.44 PRESS = 0.0 Etot = -10459.7211 EKtot = 2834.7910 EPtot = -13294.5121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.7325 EELEC = -15133.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0369 Ewald error estimate: 0.4137E-01 ------------------------------------------------------------------------------ NSTEP = 181 TIME(PS) = 0.362 TEMP(K) = 314.50 PRESS = 0.0 Etot = -10458.9463 EKtot = 2862.7226 EPtot = -13321.6690 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1889.4311 EELEC = -15152.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6900 Ewald error estimate: 0.4087E-01 ------------------------------------------------------------------------------ NSTEP = 182 TIME(PS) = 0.364 TEMP(K) = 317.39 PRESS = 0.0 Etot = -10455.4338 EKtot = 2889.0223 EPtot = -13344.4561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.2297 EELEC = -15167.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.7238 Ewald error estimate: 0.4069E-01 ------------------------------------------------------------------------------ NSTEP = 183 TIME(PS) = 0.366 TEMP(K) = 319.20 PRESS = 0.0 Etot = -10456.2982 EKtot = 2905.4771 EPtot = -13361.7753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.3323 EELEC = -15176.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3153 Ewald error estimate: 0.4058E-01 ------------------------------------------------------------------------------ NSTEP = 184 TIME(PS) = 0.368 TEMP(K) = 319.98 PRESS = 0.0 Etot = -10456.2227 EKtot = 2912.5280 EPtot = -13368.7507 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1866.0995 EELEC = -15174.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0300 Ewald error estimate: 0.4083E-01 ------------------------------------------------------------------------------ NSTEP = 185 TIME(PS) = 0.370 TEMP(K) = 319.00 PRESS = 0.0 Etot = -10460.5348 EKtot = 2903.6115 EPtot = -13364.1462 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1859.7020 EELEC = -15162.1055 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7427 Ewald error estimate: 0.4121E-01 ------------------------------------------------------------------------------ NSTEP = 186 TIME(PS) = 0.372 TEMP(K) = 316.83 PRESS = 0.0 Etot = -10464.8432 EKtot = 2883.8659 EPtot = -13348.7092 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1854.1815 EELEC = -15140.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3289 Ewald error estimate: 0.4186E-01 ------------------------------------------------------------------------------ NSTEP = 187 TIME(PS) = 0.374 TEMP(K) = 314.75 PRESS = 0.0 Etot = -10463.6740 EKtot = 2864.9413 EPtot = -13328.6154 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1849.5083 EELEC = -15116.3967 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7270 Ewald error estimate: 0.4246E-01 ------------------------------------------------------------------------------ NSTEP = 188 TIME(PS) = 0.376 TEMP(K) = 312.68 PRESS = 0.0 Etot = -10464.9668 EKtot = 2846.1269 EPtot = -13311.0937 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1845.3087 EELEC = -15095.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0045 Ewald error estimate: 0.4293E-01 ------------------------------------------------------------------------------ NSTEP = 189 TIME(PS) = 0.378 TEMP(K) = 311.51 PRESS = 0.0 Etot = -10467.3342 EKtot = 2835.4406 EPtot = -13302.7749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1841.8574 EELEC = -15083.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0617 Ewald error estimate: 0.4313E-01 ------------------------------------------------------------------------------ NSTEP = 190 TIME(PS) = 0.380 TEMP(K) = 311.36 PRESS = 0.0 Etot = -10469.6830 EKtot = 2834.1193 EPtot = -13303.8022 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1839.0076 EELEC = -15080.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8691 Ewald error estimate: 0.4315E-01 ------------------------------------------------------------------------------ NSTEP = 191 TIME(PS) = 0.382 TEMP(K) = 311.77 PRESS = 0.0 Etot = -10474.1221 EKtot = 2837.8786 EPtot = -13312.0007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.3607 EELEC = -15088.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0174 Ewald error estimate: 0.4288E-01 ------------------------------------------------------------------------------ NSTEP = 192 TIME(PS) = 0.384 TEMP(K) = 313.20 PRESS = 0.0 Etot = -10475.4734 EKtot = 2850.8416 EPtot = -13326.3151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1836.7792 EELEC = -15103.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6939 Ewald error estimate: 0.4263E-01 ------------------------------------------------------------------------------ NSTEP = 193 TIME(PS) = 0.386 TEMP(K) = 315.30 PRESS = 0.0 Etot = -10472.6181 EKtot = 2869.9209 EPtot = -13342.5390 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1836.9838 EELEC = -15120.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7943 Ewald error estimate: 0.4232E-01 ------------------------------------------------------------------------------ NSTEP = 194 TIME(PS) = 0.388 TEMP(K) = 317.27 PRESS = 0.0 Etot = -10468.5275 EKtot = 2887.8578 EPtot = -13356.3854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1837.9602 EELEC = -15134.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3581 Ewald error estimate: 0.4194E-01 ------------------------------------------------------------------------------ NSTEP = 195 TIME(PS) = 0.390 TEMP(K) = 317.82 PRESS = 0.0 Etot = -10470.3784 EKtot = 2892.9281 EPtot = -13363.3065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1839.9779 EELEC = -15142.8757 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.4088 Ewald error estimate: 0.4174E-01 ------------------------------------------------------------------------------ NSTEP = 196 TIME(PS) = 0.392 TEMP(K) = 317.47 PRESS = 0.0 Etot = -10471.9362 EKtot = 2889.7611 EPtot = -13361.6973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1842.9352 EELEC = -15143.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.9256 Ewald error estimate: 0.4165E-01 ------------------------------------------------------------------------------ NSTEP = 197 TIME(PS) = 0.394 TEMP(K) = 316.56 PRESS = 0.0 Etot = -10472.0112 EKtot = 2881.4479 EPtot = -13353.4591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1846.6950 EELEC = -15139.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8173 Ewald error estimate: 0.4159E-01 ------------------------------------------------------------------------------ NSTEP = 198 TIME(PS) = 0.396 TEMP(K) = 315.07 PRESS = 0.0 Etot = -10474.6267 EKtot = 2867.8514 EPtot = -13342.4780 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1850.4864 EELEC = -15131.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2785 Ewald error estimate: 0.4168E-01 ------------------------------------------------------------------------------ NSTEP = 199 TIME(PS) = 0.398 TEMP(K) = 313.68 PRESS = 0.0 Etot = -10475.4493 EKtot = 2855.2567 EPtot = -13330.7060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1854.2273 EELEC = -15123.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.3134 Ewald error estimate: 0.4166E-01 ------------------------------------------------------------------------------ NSTEP = 200 TIME(PS) = 0.400 TEMP(K) = 312.47 PRESS = 0.0 Etot = -10477.9974 EKtot = 2844.1754 EPtot = -13322.1728 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1858.3580 EELEC = -15118.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1572 Ewald error estimate: 0.4164E-01 ------------------------------------------------------------------------------ NSTEP = 201 TIME(PS) = 0.402 TEMP(K) = 311.89 PRESS = 0.0 Etot = -10479.0009 EKtot = 2838.9493 EPtot = -13317.9502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1861.9162 EELEC = -15116.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.8674 Ewald error estimate: 0.4172E-01 ------------------------------------------------------------------------------ NSTEP = 202 TIME(PS) = 0.404 TEMP(K) = 311.60 PRESS = 0.0 Etot = -10481.9000 EKtot = 2836.3298 EPtot = -13318.2298 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1864.9906 EELEC = -15120.6788 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5417 Ewald error estimate: 0.4171E-01 ------------------------------------------------------------------------------ NSTEP = 203 TIME(PS) = 0.406 TEMP(K) = 311.65 PRESS = 0.0 Etot = -10484.9343 EKtot = 2836.7036 EPtot = -13321.6379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.0639 EELEC = -15127.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3167 Ewald error estimate: 0.4172E-01 ------------------------------------------------------------------------------ NSTEP = 204 TIME(PS) = 0.408 TEMP(K) = 312.77 PRESS = 0.0 Etot = -10480.1118 EKtot = 2846.9563 EPtot = -13327.0681 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1871.3214 EELEC = -15135.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.4244 Ewald error estimate: 0.4169E-01 ------------------------------------------------------------------------------ NSTEP = 205 TIME(PS) = 0.410 TEMP(K) = 313.57 PRESS = 0.0 Etot = -10478.2460 EKtot = 2854.2584 EPtot = -13332.5044 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1874.3956 EELEC = -15144.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5879 Ewald error estimate: 0.4183E-01 ------------------------------------------------------------------------------ NSTEP = 206 TIME(PS) = 0.412 TEMP(K) = 313.38 PRESS = 0.0 Etot = -10485.2774 EKtot = 2852.4736 EPtot = -13337.7510 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1877.0109 EELEC = -15151.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7817 Ewald error estimate: 0.4179E-01 ------------------------------------------------------------------------------ NSTEP = 207 TIME(PS) = 0.414 TEMP(K) = 313.47 PRESS = 0.0 Etot = -10488.9382 EKtot = 2853.3395 EPtot = -13342.2777 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1879.2844 EELEC = -15158.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9242 Ewald error estimate: 0.4173E-01 ------------------------------------------------------------------------------ NSTEP = 208 TIME(PS) = 0.416 TEMP(K) = 313.79 PRESS = 0.0 Etot = -10490.6330 EKtot = 2856.2087 EPtot = -13346.8417 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.2270 EELEC = -15165.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.6845 Ewald error estimate: 0.4158E-01 ------------------------------------------------------------------------------ NSTEP = 209 TIME(PS) = 0.418 TEMP(K) = 314.12 PRESS = 0.0 Etot = -10491.0489 EKtot = 2859.2516 EPtot = -13350.3005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1883.5696 EELEC = -15171.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9176 Ewald error estimate: 0.4132E-01 ------------------------------------------------------------------------------ NSTEP = 210 TIME(PS) = 0.420 TEMP(K) = 314.53 PRESS = 0.0 Etot = -10489.5607 EKtot = 2862.9401 EPtot = -13352.5009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1885.1630 EELEC = -15176.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5439 Ewald error estimate: 0.4110E-01 ------------------------------------------------------------------------------ NSTEP = 211 TIME(PS) = 0.422 TEMP(K) = 314.50 PRESS = 0.0 Etot = -10489.0314 EKtot = 2862.7164 EPtot = -13351.7477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1886.5530 EELEC = -15176.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9179 Ewald error estimate: 0.4090E-01 ------------------------------------------------------------------------------ NSTEP = 212 TIME(PS) = 0.424 TEMP(K) = 314.47 PRESS = 0.0 Etot = -10486.2777 EKtot = 2862.3935 EPtot = -13348.6712 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1887.9865 EELEC = -15173.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.2802 Ewald error estimate: 0.4087E-01 ------------------------------------------------------------------------------ NSTEP = 213 TIME(PS) = 0.426 TEMP(K) = 313.79 PRESS = 0.0 Etot = -10484.6909 EKtot = 2856.2037 EPtot = -13340.8946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1889.5677 EELEC = -15168.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1825 Ewald error estimate: 0.4088E-01 ------------------------------------------------------------------------------ NSTEP = 214 TIME(PS) = 0.428 TEMP(K) = 312.44 PRESS = 0.0 Etot = -10487.7479 EKtot = 2843.9173 EPtot = -13331.6652 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1891.4454 EELEC = -15162.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.1665 Ewald error estimate: 0.4115E-01 ------------------------------------------------------------------------------ NSTEP = 215 TIME(PS) = 0.430 TEMP(K) = 311.39 PRESS = 0.0 Etot = -10490.5488 EKtot = 2834.4141 EPtot = -13324.9629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1893.7308 EELEC = -15159.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4199 Ewald error estimate: 0.4143E-01 ------------------------------------------------------------------------------ NSTEP = 216 TIME(PS) = 0.432 TEMP(K) = 311.33 PRESS = 0.0 Etot = -10489.5839 EKtot = 2833.8332 EPtot = -13323.4171 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.8281 EELEC = -15158.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.4540 Ewald error estimate: 0.4155E-01 ------------------------------------------------------------------------------ NSTEP = 217 TIME(PS) = 0.434 TEMP(K) = 311.96 PRESS = 0.0 Etot = -10486.6895 EKtot = 2839.5202 EPtot = -13326.2097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.9849 EELEC = -15162.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7913 Ewald error estimate: 0.4146E-01 ------------------------------------------------------------------------------ NSTEP = 218 TIME(PS) = 0.436 TEMP(K) = 312.68 PRESS = 0.0 Etot = -10484.8311 EKtot = 2846.1428 EPtot = -13330.9739 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1900.5640 EELEC = -15169.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9643 Ewald error estimate: 0.4137E-01 ------------------------------------------------------------------------------ NSTEP = 219 TIME(PS) = 0.438 TEMP(K) = 313.42 PRESS = 0.0 Etot = -10483.5861 EKtot = 2852.8250 EPtot = -13336.4112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.9638 EELEC = -15178.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5251 Ewald error est