------------------------------------------------------- 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 estimate: 0.4132E-01 ------------------------------------------------------------------------------ NSTEP = 220 TIME(PS) = 0.440 TEMP(K) = 314.32 PRESS = 0.0 Etot = -10481.1771 EKtot = 2861.0363 EPtot = -13342.2134 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.5775 EELEC = -15187.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.2565 Ewald error estimate: 0.4131E-01 ------------------------------------------------------------------------------ NSTEP = 221 TIME(PS) = 0.442 TEMP(K) = 314.86 PRESS = 0.0 Etot = -10481.0083 EKtot = 2865.9214 EPtot = -13346.9296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.4544 EELEC = -15192.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6602 Ewald error estimate: 0.4133E-01 ------------------------------------------------------------------------------ NSTEP = 222 TIME(PS) = 0.444 TEMP(K) = 314.85 PRESS = 0.0 Etot = -10482.1832 EKtot = 2865.8920 EPtot = -13348.0752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.0546 EELEC = -15193.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5485 Ewald error estimate: 0.4121E-01 ------------------------------------------------------------------------------ NSTEP = 223 TIME(PS) = 0.446 TEMP(K) = 314.99 PRESS = 0.0 Etot = -10477.5262 EKtot = 2867.1431 EPtot = -13344.6694 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.1729 EELEC = -15189.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.1113 Ewald error estimate: 0.4128E-01 ------------------------------------------------------------------------------ NSTEP = 224 TIME(PS) = 0.448 TEMP(K) = 314.13 PRESS = 0.0 Etot = -10477.2423 EKtot = 2859.3115 EPtot = -13336.5538 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.7280 EELEC = -15181.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7055 Ewald error estimate: 0.4133E-01 ------------------------------------------------------------------------------ NSTEP = 225 TIME(PS) = 0.450 TEMP(K) = 312.98 PRESS = 0.0 Etot = -10479.5130 EKtot = 2848.8736 EPtot = -13328.3866 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.2015 EELEC = -15173.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3625 Ewald error estimate: 0.4141E-01 ------------------------------------------------------------------------------ NSTEP = 226 TIME(PS) = 0.452 TEMP(K) = 312.30 PRESS = 0.0 Etot = -10479.2517 EKtot = 2842.6944 EPtot = -13321.9461 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.4295 EELEC = -15165.4960 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8796 Ewald error estimate: 0.4127E-01 ------------------------------------------------------------------------------ NSTEP = 227 TIME(PS) = 0.454 TEMP(K) = 311.77 PRESS = 0.0 Etot = -10479.6408 EKtot = 2837.8761 EPtot = -13317.5170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.3245 EELEC = -15159.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8993 Ewald error estimate: 0.4131E-01 ------------------------------------------------------------------------------ NSTEP = 228 TIME(PS) = 0.456 TEMP(K) = 311.41 PRESS = 0.0 Etot = -10480.4660 EKtot = 2834.5305 EPtot = -13314.9965 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.5779 EELEC = -15157.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2313 Ewald error estimate: 0.4142E-01 ------------------------------------------------------------------------------ NSTEP = 229 TIME(PS) = 0.458 TEMP(K) = 311.24 PRESS = 0.0 Etot = -10481.8749 EKtot = 2833.0061 EPtot = -13314.8810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1905.8650 EELEC = -15158.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7108 Ewald error estimate: 0.4148E-01 ------------------------------------------------------------------------------ NSTEP = 230 TIME(PS) = 0.460 TEMP(K) = 311.42 PRESS = 0.0 Etot = -10479.9942 EKtot = 2834.6581 EPtot = -13314.6522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.1228 EELEC = -15160.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.6461 Ewald error estimate: 0.4161E-01 ------------------------------------------------------------------------------ NSTEP = 231 TIME(PS) = 0.462 TEMP(K) = 311.72 PRESS = 0.0 Etot = -10478.5002 EKtot = 2837.4179 EPtot = -13315.9180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1911.2584 EELEC = -15164.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.6687 Ewald error estimate: 0.4167E-01 ------------------------------------------------------------------------------ NSTEP = 232 TIME(PS) = 0.464 TEMP(K) = 311.69 PRESS = 0.0 Etot = -10480.5799 EKtot = 2837.1168 EPtot = -13317.6968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.8732 EELEC = -15169.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0005 Ewald error estimate: 0.4164E-01 ------------------------------------------------------------------------------ NSTEP = 233 TIME(PS) = 0.466 TEMP(K) = 311.93 PRESS = 0.0 Etot = -10482.1751 EKtot = 2839.3176 EPtot = -13321.4927 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.2852 EELEC = -15176.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8800 Ewald error estimate: 0.4153E-01 ------------------------------------------------------------------------------ NSTEP = 234 TIME(PS) = 0.468 TEMP(K) = 312.58 PRESS = 0.0 Etot = -10483.4641 EKtot = 2845.2239 EPtot = -13328.6881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1924.0697 EELEC = -15187.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0416 Ewald error estimate: 0.4136E-01 ------------------------------------------------------------------------------ NSTEP = 235 TIME(PS) = 0.470 TEMP(K) = 313.99 PRESS = 0.0 Etot = -10481.2329 EKtot = 2858.0084 EPtot = -13339.2413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1928.8068 EELEC = -15202.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2546 Ewald error estimate: 0.4107E-01 ------------------------------------------------------------------------------ NSTEP = 236 TIME(PS) = 0.472 TEMP(K) = 315.41 PRESS = 0.0 Etot = -10480.2843 EKtot = 2870.9588 EPtot = -13351.2431 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.6353 EELEC = -15221.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8280 Ewald error estimate: 0.4064E-01 ------------------------------------------------------------------------------ NSTEP = 237 TIME(PS) = 0.474 TEMP(K) = 316.51 PRESS = 0.0 Etot = -10481.9568 EKtot = 2880.9847 EPtot = -13362.9414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.3492 EELEC = -15238.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3840 Ewald error estimate: 0.4027E-01 ------------------------------------------------------------------------------ NSTEP = 238 TIME(PS) = 0.476 TEMP(K) = 317.88 PRESS = 0.0 Etot = -10479.2035 EKtot = 2893.4896 EPtot = -13372.6931 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.7601 EELEC = -15252.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5995 Ewald error estimate: 0.4011E-01 ------------------------------------------------------------------------------ NSTEP = 239 TIME(PS) = 0.478 TEMP(K) = 318.47 PRESS = 0.0 Etot = -10478.0101 EKtot = 2898.8616 EPtot = -13376.8717 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.6473 EELEC = -15259.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.9261 Ewald error estimate: 0.4007E-01 ------------------------------------------------------------------------------ NSTEP = 240 TIME(PS) = 0.480 TEMP(K) = 317.84 PRESS = 0.0 Etot = -10479.5646 EKtot = 2893.1112 EPtot = -13372.6758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.1645 EELEC = -15258.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.4248 Ewald error estimate: 0.4026E-01 ------------------------------------------------------------------------------ NSTEP = 241 TIME(PS) = 0.482 TEMP(K) = 316.68 PRESS = 0.0 Etot = -10478.4934 EKtot = 2882.4896 EPtot = -13360.9830 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.4972 EELEC = -15251.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3291 Ewald error estimate: 0.4048E-01 ------------------------------------------------------------------------------ NSTEP = 242 TIME(PS) = 0.484 TEMP(K) = 314.87 PRESS = 0.0 Etot = -10479.9320 EKtot = 2866.0489 EPtot = -13345.9809 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.3597 EELEC = -15240.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2028 Ewald error estimate: 0.4060E-01 ------------------------------------------------------------------------------ NSTEP = 243 TIME(PS) = 0.486 TEMP(K) = 312.81 PRESS = 0.0 Etot = -10486.5304 EKtot = 2847.3043 EPtot = -13333.8347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1959.1283 EELEC = -15230.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7688 Ewald error estimate: 0.4064E-01 ------------------------------------------------------------------------------ NSTEP = 244 TIME(PS) = 0.488 TEMP(K) = 311.52 PRESS = 0.0 Etot = -10492.3467 EKtot = 2835.5575 EPtot = -13327.9043 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.5687 EELEC = -15225.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2897 Ewald error estimate: 0.4055E-01 ------------------------------------------------------------------------------ NSTEP = 245 TIME(PS) = 0.490 TEMP(K) = 311.43 PRESS = 0.0 Etot = -10492.2963 EKtot = 2834.6994 EPtot = -13326.9957 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.2149 EELEC = -15225.4733 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7373 Ewald error estimate: 0.4043E-01 ------------------------------------------------------------------------------ NSTEP = 246 TIME(PS) = 0.492 TEMP(K) = 312.14 PRESS = 0.0 Etot = -10488.7615 EKtot = 2841.2135 EPtot = -13329.9750 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1964.4451 EELEC = -15230.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7006 Ewald error estimate: 0.4020E-01 ------------------------------------------------------------------------------ NSTEP = 247 TIME(PS) = 0.494 TEMP(K) = 312.81 PRESS = 0.0 Etot = -10487.1080 EKtot = 2847.2884 EPtot = -13334.3964 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1964.6324 EELEC = -15237.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9377 Ewald error estimate: 0.4003E-01 ------------------------------------------------------------------------------ NSTEP = 248 TIME(PS) = 0.496 TEMP(K) = 313.25 PRESS = 0.0 Etot = -10488.6397 EKtot = 2851.3104 EPtot = -13339.9501 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.5472 EELEC = -15242.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.4489 Ewald error estimate: 0.4009E-01 ------------------------------------------------------------------------------ NSTEP = 249 TIME(PS) = 0.498 TEMP(K) = 313.26 PRESS = 0.0 Etot = -10493.1532 EKtot = 2851.4097 EPtot = -13344.5629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.5330 EELEC = -15243.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.4339 Ewald error estimate: 0.4027E-01 ------------------------------------------------------------------------------ NSTEP = 250 TIME(PS) = 0.500 TEMP(K) = 312.94 PRESS = 0.0 Etot = -10495.9521 EKtot = 2848.4694 EPtot = -13344.4215 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1958.7795 EELEC = -15240.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.4067 Ewald error estimate: 0.4063E-01 ------------------------------------------------------------------------------ NSTEP = 251 TIME(PS) = 0.502 TEMP(K) = 313.13 PRESS = 0.0 Etot = -10491.7771 EKtot = 2850.1856 EPtot = -13341.9627 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1955.5990 EELEC = -15235.7511 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8106 Ewald error estimate: 0.4106E-01 ------------------------------------------------------------------------------ NSTEP = 252 TIME(PS) = 0.504 TEMP(K) = 313.24 PRESS = 0.0 Etot = -10489.2070 EKtot = 2851.1806 EPtot = -13340.3876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.6451 EELEC = -15230.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1361 Ewald error estimate: 0.4144E-01 ------------------------------------------------------------------------------ NSTEP = 253 TIME(PS) = 0.506 TEMP(K) = 313.02 PRESS = 0.0 Etot = -10492.0938 EKtot = 2849.2423 EPtot = -13341.3361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.4554 EELEC = -15229.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7596 Ewald error estimate: 0.4172E-01 ------------------------------------------------------------------------------ NSTEP = 254 TIME(PS) = 0.508 TEMP(K) = 313.63 PRESS = 0.0 Etot = -10491.5818 EKtot = 2854.7659 EPtot = -13346.3477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.6589 EELEC = -15232.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9413 Ewald error estimate: 0.4191E-01 ------------------------------------------------------------------------------ NSTEP = 255 TIME(PS) = 0.510 TEMP(K) = 315.02 PRESS = 0.0 Etot = -10486.3193 EKtot = 2867.3986 EPtot = -13353.7179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.1224 EELEC = -15239.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2469 Ewald error estimate: 0.4179E-01 ------------------------------------------------------------------------------ NSTEP = 256 TIME(PS) = 0.512 TEMP(K) = 316.08 PRESS = 0.0 Etot = -10485.6593 EKtot = 2877.0972 EPtot = -13362.7565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.3569 EELEC = -15248.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3737 Ewald error estimate: 0.4159E-01 ------------------------------------------------------------------------------ NSTEP = 257 TIME(PS) = 0.514 TEMP(K) = 316.90 PRESS = 0.0 Etot = -10485.8926 EKtot = 2884.5268 EPtot = -13370.4195 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.9987 EELEC = -15257.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.2199 Ewald error estimate: 0.4127E-01 ------------------------------------------------------------------------------ NSTEP = 258 TIME(PS) = 0.516 TEMP(K) = 317.58 PRESS = 0.0 Etot = -10481.8418 EKtot = 2890.6847 EPtot = -13372.5265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.3111 EELEC = -15262.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3803 Ewald error estimate: 0.4112E-01 ------------------------------------------------------------------------------ NSTEP = 259 TIME(PS) = 0.518 TEMP(K) = 317.07 PRESS = 0.0 Etot = -10481.9441 EKtot = 2886.0706 EPtot = -13368.0147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.7766 EELEC = -15263.2747 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5166 Ewald error estimate: 0.4099E-01 ------------------------------------------------------------------------------ NSTEP = 260 TIME(PS) = 0.520 TEMP(K) = 316.31 PRESS = 0.0 Etot = -10481.1548 EKtot = 2879.1593 EPtot = -13360.3141 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.1973 EELEC = -15261.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8255 Ewald error estimate: 0.4088E-01 ------------------------------------------------------------------------------ NSTEP = 261 TIME(PS) = 0.522 TEMP(K) = 315.71 PRESS = 0.0 Etot = -10478.8316 EKtot = 2873.7057 EPtot = -13352.5373 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.5832 EELEC = -15258.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1528 Ewald error estimate: 0.4085E-01 ------------------------------------------------------------------------------ NSTEP = 262 TIME(PS) = 0.524 TEMP(K) = 314.97 PRESS = 0.0 Etot = -10479.8204 EKtot = 2866.9562 EPtot = -13346.7766 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.0301 EELEC = -15258.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.6096 Ewald error estimate: 0.4089E-01 ------------------------------------------------------------------------------ NSTEP = 263 TIME(PS) = 0.526 TEMP(K) = 314.70 PRESS = 0.0 Etot = -10479.4590 EKtot = 2864.4849 EPtot = -13343.9439 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1982.0863 EELEC = -15262.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7227 Ewald error estimate: 0.4083E-01 ------------------------------------------------------------------------------ NSTEP = 264 TIME(PS) = 0.528 TEMP(K) = 315.38 PRESS = 0.0 Etot = -10474.5426 EKtot = 2870.6763 EPtot = -13345.2189 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.9730 EELEC = -15271.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.9887 Ewald error estimate: 0.4071E-01 ------------------------------------------------------------------------------ NSTEP = 265 TIME(PS) = 0.530 TEMP(K) = 316.74 PRESS = 0.0 Etot = -10468.7616 EKtot = 2883.0677 EPtot = -13351.8293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1991.2083 EELEC = -15283.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.2339 Ewald error estimate: 0.4063E-01 ------------------------------------------------------------------------------ NSTEP = 266 TIME(PS) = 0.532 TEMP(K) = 317.77 PRESS = 0.0 Etot = -10470.5757 EKtot = 2892.4887 EPtot = -13363.0644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1994.4167 EELEC = -15297.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.1018 Ewald error estimate: 0.4046E-01 ------------------------------------------------------------------------------ NSTEP = 267 TIME(PS) = 0.534 TEMP(K) = 318.31 PRESS = 0.0 Etot = -10475.4298 EKtot = 2897.3340 EPtot = -13372.7638 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.6512 EELEC = -15307.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0640 Ewald error estimate: 0.4036E-01 ------------------------------------------------------------------------------ NSTEP = 268 TIME(PS) = 0.536 TEMP(K) = 318.92 PRESS = 0.0 Etot = -10473.1280 EKtot = 2902.9389 EPtot = -13376.0669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1998.1627 EELEC = -15311.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1544 Ewald error estimate: 0.4033E-01 ------------------------------------------------------------------------------ NSTEP = 269 TIME(PS) = 0.538 TEMP(K) = 318.87 PRESS = 0.0 Etot = -10467.4417 EKtot = 2902.4463 EPtot = -13369.8880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.1475 EELEC = -15306.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9732 Ewald error estimate: 0.4032E-01 ------------------------------------------------------------------------------ NSTEP = 270 TIME(PS) = 0.540 TEMP(K) = 318.01 PRESS = 0.0 Etot = -10462.0967 EKtot = 2894.6052 EPtot = -13356.7018 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.7692 EELEC = -15294.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3530 Ewald error estimate: 0.4050E-01 ------------------------------------------------------------------------------ NSTEP = 271 TIME(PS) = 0.542 TEMP(K) = 316.47 PRESS = 0.0 Etot = -10459.8224 EKtot = 2880.6554 EPtot = -13340.4778 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2000.3633 EELEC = -15278.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0365 Ewald error estimate: 0.4056E-01 ------------------------------------------------------------------------------ NSTEP = 272 TIME(PS) = 0.544 TEMP(K) = 314.83 PRESS = 0.0 Etot = -10458.8578 EKtot = 2865.7121 EPtot = -13324.5699 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.9457 EELEC = -15263.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0418 Ewald error estimate: 0.4077E-01 ------------------------------------------------------------------------------ NSTEP = 273 TIME(PS) = 0.546 TEMP(K) = 313.57 PRESS = 0.0 Etot = -10459.1234 EKtot = 2854.2624 EPtot = -13313.3858 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.2726 EELEC = -15252.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8153 Ewald error estimate: 0.4100E-01 ------------------------------------------------------------------------------ NSTEP = 274 TIME(PS) = 0.548 TEMP(K) = 312.75 PRESS = 0.0 Etot = -10463.3279 EKtot = 2846.7349 EPtot = -13310.0628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1997.9374 EELEC = -15248.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8932 Ewald error estimate: 0.4109E-01 ------------------------------------------------------------------------------ NSTEP = 275 TIME(PS) = 0.550 TEMP(K) = 312.94 PRESS = 0.0 Etot = -10465.3413 EKtot = 2848.4785 EPtot = -13313.8198 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.1649 EELEC = -15248.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0276 Ewald error estimate: 0.4114E-01 ------------------------------------------------------------------------------ NSTEP = 276 TIME(PS) = 0.552 TEMP(K) = 313.60 PRESS = 0.0 Etot = -10466.6704 EKtot = 2854.5038 EPtot = -13321.1741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1994.0634 EELEC = -15253.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8554 Ewald error estimate: 0.4119E-01 ------------------------------------------------------------------------------ NSTEP = 277 TIME(PS) = 0.554 TEMP(K) = 314.41 PRESS = 0.0 Etot = -10465.8336 EKtot = 2861.8877 EPtot = -13327.7214 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1991.6033 EELEC = -15257.7482 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5765 Ewald error estimate: 0.4139E-01 ------------------------------------------------------------------------------ NSTEP = 278 TIME(PS) = 0.556 TEMP(K) = 315.09 PRESS = 0.0 Etot = -10464.0198 EKtot = 2868.0768 EPtot = -13332.0966 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.5088 EELEC = -15259.9207 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6846 Ewald error estimate: 0.4152E-01 ------------------------------------------------------------------------------ NSTEP = 279 TIME(PS) = 0.558 TEMP(K) = 315.09 PRESS = 0.0 Etot = -10466.1079 EKtot = 2868.0881 EPtot = -13334.1960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.7838 EELEC = -15258.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.1028 Ewald error estimate: 0.4178E-01 ------------------------------------------------------------------------------ NSTEP = 280 TIME(PS) = 0.560 TEMP(K) = 314.90 PRESS = 0.0 Etot = -10467.4095 EKtot = 2866.3130 EPtot = -13333.7225 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1979.8784 EELEC = -15254.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0694 Ewald error estimate: 0.4190E-01 ------------------------------------------------------------------------------ NSTEP = 281 TIME(PS) = 0.562 TEMP(K) = 314.72 PRESS = 0.0 Etot = -10468.0364 EKtot = 2864.7127 EPtot = -13332.7491 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.5679 EELEC = -15248.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.5373 Ewald error estimate: 0.4192E-01 ------------------------------------------------------------------------------ NSTEP = 282 TIME(PS) = 0.564 TEMP(K) = 314.39 PRESS = 0.0 Etot = -10470.3442 EKtot = 2861.7180 EPtot = -13332.0623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.8377 EELEC = -15241.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.4655 Ewald error estimate: 0.4185E-01 ------------------------------------------------------------------------------ NSTEP = 283 TIME(PS) = 0.566 TEMP(K) = 314.60 PRESS = 0.0 Etot = -10471.4774 EKtot = 2863.5997 EPtot = -13335.0771 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.5000 EELEC = -15234.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.7515 Ewald error estimate: 0.4182E-01 ------------------------------------------------------------------------------ NSTEP = 284 TIME(PS) = 0.568 TEMP(K) = 315.00 PRESS = 0.0 Etot = -10471.8684 EKtot = 2867.2791 EPtot = -13339.1475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.9302 EELEC = -15228.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6853 Ewald error estimate: 0.4174E-01 ------------------------------------------------------------------------------ NSTEP = 285 TIME(PS) = 0.570 TEMP(K) = 315.57 PRESS = 0.0 Etot = -10469.3907 EKtot = 2872.4230 EPtot = -13341.8136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.3443 EELEC = -15222.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7697 Ewald error estimate: 0.4158E-01 ------------------------------------------------------------------------------ NSTEP = 286 TIME(PS) = 0.572 TEMP(K) = 315.80 PRESS = 0.0 Etot = -10464.8445 EKtot = 2874.4904 EPtot = -13339.3349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.2229 EELEC = -15214.0150 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5428 Ewald error estimate: 0.4144E-01 ------------------------------------------------------------------------------ NSTEP = 287 TIME(PS) = 0.574 TEMP(K) = 314.78 PRESS = 0.0 Etot = -10466.5591 EKtot = 2865.1931 EPtot = -13331.7522 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.5357 EELEC = -15201.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.0477 Ewald error estimate: 0.4126E-01 ------------------------------------------------------------------------------ NSTEP = 288 TIME(PS) = 0.576 TEMP(K) = 313.04 PRESS = 0.0 Etot = -10470.9373 EKtot = 2849.3847 EPtot = -13320.3219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1921.9246 EELEC = -15184.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.5382 Ewald error estimate: 0.4138E-01 ------------------------------------------------------------------------------ NSTEP = 289 TIME(PS) = 0.578 TEMP(K) = 311.61 PRESS = 0.0 Etot = -10470.0100 EKtot = 2836.3886 EPtot = -13306.3986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1917.4454 EELEC = -15166.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.6887 Ewald error estimate: 0.4158E-01 ------------------------------------------------------------------------------ NSTEP = 290 TIME(PS) = 0.580 TEMP(K) = 310.53 PRESS = 0.0 Etot = -10465.6578 EKtot = 2826.5451 EPtot = -13292.2029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.5932 EELEC = -15148.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.7733 Ewald error estimate: 0.4165E-01 ------------------------------------------------------------------------------ NSTEP = 291 TIME(PS) = 0.582 TEMP(K) = 309.64 PRESS = 0.0 Etot = -10462.9309 EKtot = 2818.4306 EPtot = -13281.3614 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.4636 EELEC = -15133.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.8005 Ewald error estimate: 0.4187E-01 ------------------------------------------------------------------------------ NSTEP = 292 TIME(PS) = 0.584 TEMP(K) = 309.40 PRESS = 0.0 Etot = -10458.3259 EKtot = 2816.2658 EPtot = -13274.5916 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.3494 EELEC = -15123.0417 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8993 Ewald error estimate: 0.4208E-01 ------------------------------------------------------------------------------ NSTEP = 293 TIME(PS) = 0.586 TEMP(K) = 309.60 PRESS = 0.0 Etot = -10456.2363 EKtot = 2818.0438 EPtot = -13274.2802 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1907.0894 EELEC = -15121.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3581 Ewald error estimate: 0.4234E-01 ------------------------------------------------------------------------------ NSTEP = 294 TIME(PS) = 0.588 TEMP(K) = 309.99 PRESS = 0.0 Etot = -10459.4206 EKtot = 2821.6127 EPtot = -13281.0332 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.3162 EELEC = -15126.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8291 Ewald error estimate: 0.4233E-01 ------------------------------------------------------------------------------ NSTEP = 295 TIME(PS) = 0.590 TEMP(K) = 311.00 PRESS = 0.0 Etot = -10459.8164 EKtot = 2830.7914 EPtot = -13290.6078 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.2763 EELEC = -15137.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0038 Ewald error estimate: 0.4223E-01 ------------------------------------------------------------------------------ NSTEP = 296 TIME(PS) = 0.592 TEMP(K) = 312.10 PRESS = 0.0 Etot = -10460.9982 EKtot = 2840.8210 EPtot = -13301.8192 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.8695 EELEC = -15151.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.6928 Ewald error estimate: 0.4210E-01 ------------------------------------------------------------------------------ NSTEP = 297 TIME(PS) = 0.594 TEMP(K) = 313.06 PRESS = 0.0 Etot = -10465.7511 EKtot = 2849.6181 EPtot = -13315.3692 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1907.8750 EELEC = -15166.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.0334 Ewald error estimate: 0.4205E-01 ------------------------------------------------------------------------------ NSTEP = 298 TIME(PS) = 0.596 TEMP(K) = 313.59 PRESS = 0.0 Etot = -10472.3350 EKtot = 2854.4151 EPtot = -13326.7502 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.2604 EELEC = -15178.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8803 Ewald error estimate: 0.4194E-01 ------------------------------------------------------------------------------ NSTEP = 299 TIME(PS) = 0.598 TEMP(K) = 313.87 PRESS = 0.0 Etot = -10477.7402 EKtot = 2856.9860 EPtot = -13334.7261 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.9022 EELEC = -15187.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3023 Ewald error estimate: 0.4182E-01 ------------------------------------------------------------------------------ NSTEP = 300 TIME(PS) = 0.600 TEMP(K) = 314.11 PRESS = 0.0 Etot = -10479.8319 EKtot = 2859.1523 EPtot = -13338.9842 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.2550 EELEC = -15194.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.2187 Ewald error estimate: 0.4182E-01 ------------------------------------------------------------------------------ NSTEP = 301 TIME(PS) = 0.602 TEMP(K) = 314.21 PRESS = 0.0 Etot = -10482.6869 EKtot = 2860.0137 EPtot = -13342.7007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.9154 EELEC = -15199.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9217 Ewald error estimate: 0.4194E-01 ------------------------------------------------------------------------------ NSTEP = 302 TIME(PS) = 0.604 TEMP(K) = 314.13 PRESS = 0.0 Etot = -10486.6852 EKtot = 2859.3609 EPtot = -13346.0460 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.7687 EELEC = -15204.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8683 Ewald error estimate: 0.4205E-01 ------------------------------------------------------------------------------ NSTEP = 303 TIME(PS) = 0.606 TEMP(K) = 314.24 PRESS = 0.0 Etot = -10489.3968 EKtot = 2860.2835 EPtot = -13349.6803 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.1208 EELEC = -15210.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8687 Ewald error estimate: 0.4217E-01 ------------------------------------------------------------------------------ NSTEP = 304 TIME(PS) = 0.608 TEMP(K) = 314.63 PRESS = 0.0 Etot = -10489.6891 EKtot = 2863.8665 EPtot = -13353.5555 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.9709 EELEC = -15217.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8268 Ewald error estimate: 0.4219E-01 ------------------------------------------------------------------------------ NSTEP = 305 TIME(PS) = 0.610 TEMP(K) = 314.92 PRESS = 0.0 Etot = -10490.6898 EKtot = 2866.5259 EPtot = -13357.2157 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.9187 EELEC = -15224.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5502 Ewald error estimate: 0.4216E-01 ------------------------------------------------------------------------------ NSTEP = 306 TIME(PS) = 0.612 TEMP(K) = 315.26 PRESS = 0.0 Etot = -10490.7055 EKtot = 2869.6267 EPtot = -13360.3322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.7727 EELEC = -15230.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0098 Ewald error estimate: 0.4220E-01 ------------------------------------------------------------------------------ NSTEP = 307 TIME(PS) = 0.614 TEMP(K) = 315.36 PRESS = 0.0 Etot = -10491.7591 EKtot = 2870.5419 EPtot = -13362.3010 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.7361 EELEC = -15234.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3940 Ewald error estimate: 0.4207E-01 ------------------------------------------------------------------------------ NSTEP = 308 TIME(PS) = 0.616 TEMP(K) = 314.97 PRESS = 0.0 Etot = -10494.7053 EKtot = 2866.9723 EPtot = -13361.6776 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.1896 EELEC = -15238.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.1657 Ewald error estimate: 0.4189E-01 ------------------------------------------------------------------------------ NSTEP = 309 TIME(PS) = 0.618 TEMP(K) = 315.09 PRESS = 0.0 Etot = -10494.0607 EKtot = 2868.0475 EPtot = -13362.1082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.8874 EELEC = -15242.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0022 Ewald error estimate: 0.4177E-01 ------------------------------------------------------------------------------ NSTEP = 310 TIME(PS) = 0.620 TEMP(K) = 315.55 PRESS = 0.0 Etot = -10492.3750 EKtot = 2872.2458 EPtot = -13364.6208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.8156 EELEC = -15248.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.1997 Ewald error estimate: 0.4165E-01 ------------------------------------------------------------------------------ NSTEP = 311 TIME(PS) = 0.622 TEMP(K) = 315.80 PRESS = 0.0 Etot = -10494.4054 EKtot = 2874.5421 EPtot = -13368.9475 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.2498 EELEC = -15255.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.6511 Ewald error estimate: 0.4143E-01 ------------------------------------------------------------------------------ NSTEP = 312 TIME(PS) = 0.624 TEMP(K) = 315.61 PRESS = 0.0 Etot = -10500.4266 EKtot = 2872.8279 EPtot = -13373.2545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.5667 EELEC = -15264.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.2767 Ewald error estimate: 0.4133E-01 ------------------------------------------------------------------------------ NSTEP = 313 TIME(PS) = 0.626 TEMP(K) = 315.40 PRESS = 0.0 Etot = -10503.1399 EKtot = 2870.8673 EPtot = -13374.0072 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1964.2721 EELEC = -15271.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.3973 Ewald error estimate: 0.4103E-01 ------------------------------------------------------------------------------ NSTEP = 314 TIME(PS) = 0.628 TEMP(K) = 315.20 PRESS = 0.0 Etot = -10503.1135 EKtot = 2869.0170 EPtot = -13372.1305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1967.3559 EELEC = -15275.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.3650 Ewald error estimate: 0.4083E-01 ------------------------------------------------------------------------------ NSTEP = 315 TIME(PS) = 0.630 TEMP(K) = 314.14 PRESS = 0.0 Etot = -10507.5991 EKtot = 2859.3754 EPtot = -13366.9744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.4413 EELEC = -15271.7136 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7021 Ewald error estimate: 0.4073E-01 ------------------------------------------------------------------------------ NSTEP = 316 TIME(PS) = 0.632 TEMP(K) = 312.96 PRESS = 0.0 Etot = -10511.0076 EKtot = 2848.6590 EPtot = -13359.6666 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1970.4187 EELEC = -15264.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.8803 Ewald error estimate: 0.4088E-01 ------------------------------------------------------------------------------ NSTEP = 317 TIME(PS) = 0.634 TEMP(K) = 312.14 PRESS = 0.0 Etot = -10509.7476 EKtot = 2841.1727 EPtot = -13350.9203 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1970.5456 EELEC = -15255.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4907 Ewald error estimate: 0.4100E-01 ------------------------------------------------------------------------------ NSTEP = 318 TIME(PS) = 0.636 TEMP(K) = 311.99 PRESS = 0.0 Etot = -10507.3228 EKtot = 2839.8778 EPtot = -13347.2006 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.5001 EELEC = -15251.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4718 Ewald error estimate: 0.4114E-01 ------------------------------------------------------------------------------ NSTEP = 319 TIME(PS) = 0.638 TEMP(K) = 312.65 PRESS = 0.0 Etot = -10504.5549 EKtot = 2845.8019 EPtot = -13350.3568 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1967.2854 EELEC = -15252.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3807 Ewald error estimate: 0.4119E-01 ------------------------------------------------------------------------------ NSTEP = 320 TIME(PS) = 0.640 TEMP(K) = 313.53 PRESS = 0.0 Etot = -10505.7609 EKtot = 2853.8601 EPtot = -13359.6209 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1964.1138 EELEC = -15257.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1935 Ewald error estimate: 0.4121E-01 ------------------------------------------------------------------------------ NSTEP = 321 TIME(PS) = 0.642 TEMP(K) = 314.18 PRESS = 0.0 Etot = -10511.2501 EKtot = 2859.7890 EPtot = -13371.0391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.6356 EELEC = -15265.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5188 Ewald error estimate: 0.4115E-01 ------------------------------------------------------------------------------ NSTEP = 322 TIME(PS) = 0.644 TEMP(K) = 314.55 PRESS = 0.0 Etot = -10517.0276 EKtot = 2863.1002 EPtot = -13380.1278 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.1350 EELEC = -15272.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0036 Ewald error estimate: 0.4119E-01 ------------------------------------------------------------------------------ NSTEP = 323 TIME(PS) = 0.646 TEMP(K) = 315.02 PRESS = 0.0 Etot = -10519.1410 EKtot = 2867.3757 EPtot = -13386.5167 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.0538 EELEC = -15277.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.2104 Ewald error estimate: 0.4126E-01 ------------------------------------------------------------------------------ NSTEP = 324 TIME(PS) = 0.648 TEMP(K) = 315.67 PRESS = 0.0 Etot = -10518.6485 EKtot = 2873.3485 EPtot = -13391.9970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.7036 EELEC = -15281.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.4571 Ewald error estimate: 0.4128E-01 ------------------------------------------------------------------------------ NSTEP = 325 TIME(PS) = 0.650 TEMP(K) = 316.62 PRESS = 0.0 Etot = -10515.5193 EKtot = 2881.9547 EPtot = -13397.4740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.4426 EELEC = -15284.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0661 Ewald error estimate: 0.4123E-01 ------------------------------------------------------------------------------ NSTEP = 326 TIME(PS) = 0.652 TEMP(K) = 317.58 PRESS = 0.0 Etot = -10512.8016 EKtot = 2890.6812 EPtot = -13403.4829 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.8817 EELEC = -15288.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7333 Ewald error estimate: 0.4116E-01 ------------------------------------------------------------------------------ NSTEP = 327 TIME(PS) = 0.654 TEMP(K) = 318.23 PRESS = 0.0 Etot = -10511.8304 EKtot = 2896.6062 EPtot = -13408.4366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.8999 EELEC = -15292.2421 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0944 Ewald error estimate: 0.4100E-01 ------------------------------------------------------------------------------ NSTEP = 328 TIME(PS) = 0.656 TEMP(K) = 318.33 PRESS = 0.0 Etot = -10512.1002 EKtot = 2897.5394 EPtot = -13409.6396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.4537 EELEC = -15294.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.6605 Ewald error estimate: 0.4080E-01 ------------------------------------------------------------------------------ NSTEP = 329 TIME(PS) = 0.658 TEMP(K) = 317.84 PRESS = 0.0 Etot = -10512.3443 EKtot = 2893.0654 EPtot = -13405.4097 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.8623 EELEC = -15293.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6801 Ewald error estimate: 0.4067E-01 ------------------------------------------------------------------------------ NSTEP = 330 TIME(PS) = 0.660 TEMP(K) = 317.01 PRESS = 0.0 Etot = -10510.4484 EKtot = 2885.5326 EPtot = -13395.9810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.4033 EELEC = -15289.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.9934 Ewald error estimate: 0.4053E-01 ------------------------------------------------------------------------------ NSTEP = 331 TIME(PS) = 0.662 TEMP(K) = 316.05 PRESS = 0.0 Etot = -10508.8353 EKtot = 2876.7613 EPtot = -13385.5967 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.6605 EELEC = -15282.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5683 Ewald error estimate: 0.4039E-01 ------------------------------------------------------------------------------ NSTEP = 332 TIME(PS) = 0.664 TEMP(K) = 315.24 PRESS = 0.0 Etot = -10505.9611 EKtot = 2869.4179 EPtot = -13375.3790 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1961.7336 EELEC = -15275.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6444 Ewald error estimate: 0.4035E-01 ------------------------------------------------------------------------------ NSTEP = 333 TIME(PS) = 0.666 TEMP(K) = 314.49 PRESS = 0.0 Etot = -10503.9715 EKtot = 2862.6072 EPtot = -13366.5787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.6817 EELEC = -15269.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7027 Ewald error estimate: 0.4042E-01 ------------------------------------------------------------------------------ NSTEP = 334 TIME(PS) = 0.668 TEMP(K) = 313.86 PRESS = 0.0 Etot = -10501.8648 EKtot = 2856.8357 EPtot = -13358.7005 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1972.2051 EELEC = -15266.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0149 Ewald error estimate: 0.4042E-01 ------------------------------------------------------------------------------ NSTEP = 335 TIME(PS) = 0.670 TEMP(K) = 313.74 PRESS = 0.0 Etot = -10497.7336 EKtot = 2855.7779 EPtot = -13353.5115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.3380 EELEC = -15269.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2168 Ewald error estimate: 0.4045E-01 ------------------------------------------------------------------------------ NSTEP = 336 TIME(PS) = 0.672 TEMP(K) = 314.41 PRESS = 0.0 Etot = -10493.0607 EKtot = 2861.8380 EPtot = -13354.8986 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.4321 EELEC = -15278.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.4343 Ewald error estimate: 0.4038E-01 ------------------------------------------------------------------------------ NSTEP = 337 TIME(PS) = 0.674 TEMP(K) = 315.81 PRESS = 0.0 Etot = -10490.1372 EKtot = 2874.6316 EPtot = -13364.7687 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1990.1999 EELEC = -15294.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0684 Ewald error estimate: 0.4028E-01 ------------------------------------------------------------------------------ NSTEP = 338 TIME(PS) = 0.676 TEMP(K) = 317.47 PRESS = 0.0 Etot = -10489.3952 EKtot = 2889.7304 EPtot = -13379.1256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.4124 EELEC = -15313.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.9697 Ewald error estimate: 0.4017E-01 ------------------------------------------------------------------------------ NSTEP = 339 TIME(PS) = 0.678 TEMP(K) = 319.23 PRESS = 0.0 Etot = -10489.0647 EKtot = 2905.7063 EPtot = -13394.7710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.6382 EELEC = -15333.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.3291 Ewald error estimate: 0.4009E-01 ------------------------------------------------------------------------------ NSTEP = 340 TIME(PS) = 0.680 TEMP(K) = 320.81 PRESS = 0.0 Etot = -10488.1281 EKtot = 2920.1167 EPtot = -13408.2449 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2003.1789 EELEC = -15350.6934 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7304 Ewald error estimate: 0.4017E-01 ------------------------------------------------------------------------------ NSTEP = 341 TIME(PS) = 0.682 TEMP(K) = 322.19 PRESS = 0.0 Etot = -10487.5240 EKtot = 2932.7094 EPtot = -13420.2334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2005.9627 EELEC = -15366.2344 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.9617 Ewald error estimate: 0.4020E-01 ------------------------------------------------------------------------------ NSTEP = 342 TIME(PS) = 0.684 TEMP(K) = 323.13 PRESS = 0.0 Etot = -10488.7061 EKtot = 2941.2208 EPtot = -13429.9269 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2008.2480 EELEC = -15377.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.1320 Ewald error estimate: 0.4025E-01 ------------------------------------------------------------------------------ NSTEP = 343 TIME(PS) = 0.686 TEMP(K) = 323.66 PRESS = 0.0 Etot = -10488.3730 EKtot = 2946.0440 EPtot = -13434.4170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2010.2238 EELEC = -15381.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3548 Ewald error estimate: 0.4033E-01 ------------------------------------------------------------------------------ NSTEP = 344 TIME(PS) = 0.688 TEMP(K) = 323.29 PRESS = 0.0 Etot = -10486.6718 EKtot = 2942.6705 EPtot = -13429.3423 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2011.8796 EELEC = -15378.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0580 Ewald error estimate: 0.4058E-01 ------------------------------------------------------------------------------ NSTEP = 345 TIME(PS) = 0.690 TEMP(K) = 321.40 PRESS = 0.0 Etot = -10489.9518 EKtot = 2925.4658 EPtot = -13415.4176 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.9481 EELEC = -15367.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.3782 Ewald error estimate: 0.4072E-01 ------------------------------------------------------------------------------ NSTEP = 346 TIME(PS) = 0.692 TEMP(K) = 319.20 PRESS = 0.0 Etot = -10490.9496 EKtot = 2905.4247 EPtot = -13396.3743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2016.7602 EELEC = -15354.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3643 Ewald error estimate: 0.4096E-01 ------------------------------------------------------------------------------ NSTEP = 347 TIME(PS) = 0.694 TEMP(K) = 317.31 PRESS = 0.0 Etot = -10489.8812 EKtot = 2888.2663 EPtot = -13378.1474 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.8491 EELEC = -15341.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.2983 Ewald error estimate: 0.4116E-01 ------------------------------------------------------------------------------ NSTEP = 348 TIME(PS) = 0.696 TEMP(K) = 315.63 PRESS = 0.0 Etot = -10490.1515 EKtot = 2872.9380 EPtot = -13363.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2026.0978 EELEC = -15330.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3288 Ewald error estimate: 0.4130E-01 ------------------------------------------------------------------------------ NSTEP = 349 TIME(PS) = 0.698 TEMP(K) = 314.10 PRESS = 0.0 Etot = -10492.0615 EKtot = 2859.0234 EPtot = -13351.0849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2032.4373 EELEC = -15323.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2096 Ewald error estimate: 0.4140E-01 ------------------------------------------------------------------------------ NSTEP = 350 TIME(PS) = 0.700 TEMP(K) = 312.83 PRESS = 0.0 Etot = -10493.9691 EKtot = 2847.4869 EPtot = -13341.4561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2039.4476 EELEC = -15319.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6280 Ewald error estimate: 0.4143E-01 ------------------------------------------------------------------------------ NSTEP = 351 TIME(PS) = 0.702 TEMP(K) = 311.78 PRESS = 0.0 Etot = -10495.2307 EKtot = 2837.9329 EPtot = -13333.1636 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2046.6469 EELEC = -15317.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9766 Ewald error estimate: 0.4143E-01 ------------------------------------------------------------------------------ NSTEP = 352 TIME(PS) = 0.704 TEMP(K) = 311.03 PRESS = 0.0 Etot = -10494.4354 EKtot = 2831.1160 EPtot = -13325.5514 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2054.0630 EELEC = -15318.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6068 Ewald error estimate: 0.4155E-01 ------------------------------------------------------------------------------ NSTEP = 353 TIME(PS) = 0.706 TEMP(K) = 310.39 PRESS = 0.0 Etot = -10493.1005 EKtot = 2825.2513 EPtot = -13318.3518 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2060.8090 EELEC = -15319.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8187 Ewald error estimate: 0.4151E-01 ------------------------------------------------------------------------------ NSTEP = 354 TIME(PS) = 0.708 TEMP(K) = 309.76 PRESS = 0.0 Etot = -10493.2389 EKtot = 2819.5760 EPtot = -13312.8149 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2066.1558 EELEC = -15320.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.1293 Ewald error estimate: 0.4146E-01 ------------------------------------------------------------------------------ NSTEP = 355 TIME(PS) = 0.710 TEMP(K) = 309.53 PRESS = 0.0 Etot = -10494.0927 EKtot = 2817.4670 EPtot = -13311.5596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2069.7353 EELEC = -15323.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8690 Ewald error estimate: 0.4138E-01 ------------------------------------------------------------------------------ NSTEP = 356 TIME(PS) = 0.712 TEMP(K) = 309.37 PRESS = 0.0 Etot = -10498.0608 EKtot = 2816.0266 EPtot = -13314.0875 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2071.2659 EELEC = -15326.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6609 Ewald error estimate: 0.4125E-01 ------------------------------------------------------------------------------ NSTEP = 357 TIME(PS) = 0.714 TEMP(K) = 309.61 PRESS = 0.0 Etot = -10501.5397 EKtot = 2818.1754 EPtot = -13319.7151 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2070.1510 EELEC = -15331.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7450 Ewald error estimate: 0.4108E-01 ------------------------------------------------------------------------------ NSTEP = 358 TIME(PS) = 0.716 TEMP(K) = 310.24 PRESS = 0.0 Etot = -10502.1060 EKtot = 2823.8942 EPtot = -13326.0002 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2066.9976 EELEC = -15334.5516 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.4462 Ewald error estimate: 0.4085E-01 ------------------------------------------------------------------------------ NSTEP = 359 TIME(PS) = 0.718 TEMP(K) = 311.51 PRESS = 0.0 Etot = -10499.1491 EKtot = 2835.4418 EPtot = -13334.5908 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2061.7672 EELEC = -15337.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6285 Ewald error estimate: 0.4076E-01 ------------------------------------------------------------------------------ NSTEP = 360 TIME(PS) = 0.720 TEMP(K) = 312.27 PRESS = 0.0 Etot = -10501.6057 EKtot = 2842.4269 EPtot = -13344.0326 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2055.0522 EELEC = -15339.3264 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.7584 Ewald error estimate: 0.4059E-01 ------------------------------------------------------------------------------ NSTEP = 361 TIME(PS) = 0.722 TEMP(K) = 312.54 PRESS = 0.0 Etot = -10507.9227 EKtot = 2844.8632 EPtot = -13352.7859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2047.7052 EELEC = -15339.8819 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6092 Ewald error estimate: 0.4048E-01 ------------------------------------------------------------------------------ NSTEP = 362 TIME(PS) = 0.724 TEMP(K) = 313.05 PRESS = 0.0 Etot = -10509.3683 EKtot = 2849.4818 EPtot = -13358.8500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2040.4059 EELEC = -15339.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.9089 Ewald error estimate: 0.4042E-01 ------------------------------------------------------------------------------ NSTEP = 363 TIME(PS) = 0.726 TEMP(K) = 312.96 PRESS = 0.0 Etot = -10511.6538 EKtot = 2848.6280 EPtot = -13360.2818 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2032.4787 EELEC = -15335.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.4794 Ewald error estimate: 0.4056E-01 ------------------------------------------------------------------------------ NSTEP = 364 TIME(PS) = 0.728 TEMP(K) = 312.78 PRESS = 0.0 Etot = -10514.5256 EKtot = 2847.0595 EPtot = -13361.5851 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2025.1558 EELEC = -15329.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.8433 Ewald error estimate: 0.4064E-01 ------------------------------------------------------------------------------ NSTEP = 365 TIME(PS) = 0.730 TEMP(K) = 312.97 PRESS = 0.0 Etot = -10514.6989 EKtot = 2848.7416 EPtot = -13363.4406 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2018.0676 EELEC = -15322.2944 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.2137 Ewald error estimate: 0.4080E-01 ------------------------------------------------------------------------------ NSTEP = 366 TIME(PS) = 0.732 TEMP(K) = 312.98 PRESS = 0.0 Etot = -10515.1207 EKtot = 2848.8916 EPtot = -13364.0122 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2011.2229 EELEC = -15313.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1329 Ewald error estimate: 0.4096E-01 ------------------------------------------------------------------------------ NSTEP = 367 TIME(PS) = 0.734 TEMP(K) = 312.84 PRESS = 0.0 Etot = -10514.7705 EKtot = 2847.5795 EPtot = -13362.3500 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2004.3773 EELEC = -15303.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7922 Ewald error estimate: 0.4106E-01 ------------------------------------------------------------------------------ NSTEP = 368 TIME(PS) = 0.736 TEMP(K) = 312.82 PRESS = 0.0 Etot = -10513.6029 EKtot = 2847.3463 EPtot = -13360.9492 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1998.3091 EELEC = -15297.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1163 Ewald error estimate: 0.4118E-01 ------------------------------------------------------------------------------ NSTEP = 369 TIME(PS) = 0.738 TEMP(K) = 312.76 PRESS = 0.0 Etot = -10514.9316 EKtot = 2846.8677 EPtot = -13361.7993 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.4158 EELEC = -15293.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7894 Ewald error estimate: 0.4116E-01 ------------------------------------------------------------------------------ NSTEP = 370 TIME(PS) = 0.740 TEMP(K) = 313.32 PRESS = 0.0 Etot = -10514.7436 EKtot = 2851.9665 EPtot = -13366.7100 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.8113 EELEC = -15293.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2579 Ewald error estimate: 0.4110E-01 ------------------------------------------------------------------------------ NSTEP = 371 TIME(PS) = 0.742 TEMP(K) = 314.39 PRESS = 0.0 Etot = -10513.8218 EKtot = 2861.6514 EPtot = -13375.4733 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1981.7257 EELEC = -15296.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2634 Ewald error estimate: 0.4099E-01 ------------------------------------------------------------------------------ NSTEP = 372 TIME(PS) = 0.744 TEMP(K) = 315.22 PRESS = 0.0 Etot = -10515.5338 EKtot = 2869.2025 EPtot = -13384.7363 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.7390 EELEC = -15300.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6634 Ewald error estimate: 0.4083E-01 ------------------------------------------------------------------------------ NSTEP = 373 TIME(PS) = 0.746 TEMP(K) = 316.12 PRESS = 0.0 Etot = -10514.7553 EKtot = 2877.4154 EPtot = -13392.1707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1971.8218 EELEC = -15302.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0518 Ewald error estimate: 0.4090E-01 ------------------------------------------------------------------------------ NSTEP = 374 TIME(PS) = 0.748 TEMP(K) = 316.29 PRESS = 0.0 Etot = -10515.6302 EKtot = 2878.9552 EPtot = -13394.5854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1967.2837 EELEC = -15300.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.4770 Ewald error estimate: 0.4099E-01 ------------------------------------------------------------------------------ NSTEP = 375 TIME(PS) = 0.750 TEMP(K) = 315.28 PRESS = 0.0 Etot = -10519.6236 EKtot = 2869.7586 EPtot = -13389.3822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.3651 EELEC = -15291.9041 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8431 Ewald error estimate: 0.4120E-01 ------------------------------------------------------------------------------ NSTEP = 376 TIME(PS) = 0.752 TEMP(K) = 313.47 PRESS = 0.0 Etot = -10526.3549 EKtot = 2853.3486 EPtot = -13379.7035 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1959.6641 EELEC = -15279.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2086 Ewald error estimate: 0.4134E-01 ------------------------------------------------------------------------------ NSTEP = 377 TIME(PS) = 0.754 TEMP(K) = 312.11 PRESS = 0.0 Etot = -10531.2019 EKtot = 2840.9017 EPtot = -13372.1036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1955.9403 EELEC = -15266.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7096 Ewald error estimate: 0.4143E-01 ------------------------------------------------------------------------------ NSTEP = 378 TIME(PS) = 0.756 TEMP(K) = 311.84 PRESS = 0.0 Etot = -10529.8842 EKtot = 2838.4465 EPtot = -13368.3307 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.9343 EELEC = -15256.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8737 Ewald error estimate: 0.4140E-01 ------------------------------------------------------------------------------ NSTEP = 379 TIME(PS) = 0.758 TEMP(K) = 312.13 PRESS = 0.0 Etot = -10527.2686 EKtot = 2841.1061 EPtot = -13368.3747 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.0430 EELEC = -15250.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2546 Ewald error estimate: 0.4121E-01 ------------------------------------------------------------------------------ NSTEP = 380 TIME(PS) = 0.760 TEMP(K) = 312.63 PRESS = 0.0 Etot = -10526.0182 EKtot = 2845.6859 EPtot = -13371.7041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.8791 EELEC = -15249.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6310 Ewald error estimate: 0.4097E-01 ------------------------------------------------------------------------------ NSTEP = 381 TIME(PS) = 0.762 TEMP(K) = 313.51 PRESS = 0.0 Etot = -10524.3404 EKtot = 2853.6539 EPtot = -13377.9943 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.1182 EELEC = -15253.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.4369 Ewald error estimate: 0.4081E-01 ------------------------------------------------------------------------------ NSTEP = 382 TIME(PS) = 0.764 TEMP(K) = 314.74 PRESS = 0.0 Etot = -10525.0002 EKtot = 2864.8862 EPtot = -13389.8864 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.7041 EELEC = -15258.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6860 Ewald error estimate: 0.4090E-01 ------------------------------------------------------------------------------ NSTEP = 383 TIME(PS) = 0.766 TEMP(K) = 316.45 PRESS = 0.0 Etot = -10522.6111 EKtot = 2880.4108 EPtot = -13403.0219 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.8027 EELEC = -15263.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1387 Ewald error estimate: 0.4094E-01 ------------------------------------------------------------------------------ NSTEP = 384 TIME(PS) = 0.768 TEMP(K) = 317.93 PRESS = 0.0 Etot = -10518.7504 EKtot = 2893.8815 EPtot = -13412.6319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.8920 EELEC = -15265.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0413 Ewald error estimate: 0.4122E-01 ------------------------------------------------------------------------------ NSTEP = 385 TIME(PS) = 0.770 TEMP(K) = 318.26 PRESS = 0.0 Etot = -10518.9724 EKtot = 2896.8964 EPtot = -13415.8688 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.9949 EELEC = -15262.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2007 Ewald error estimate: 0.4149E-01 ------------------------------------------------------------------------------ NSTEP = 386 TIME(PS) = 0.772 TEMP(K) = 317.79 PRESS = 0.0 Etot = -10520.5246 EKtot = 2892.6700 EPtot = -13413.1945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.6717 EELEC = -15254.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8388 Ewald error estimate: 0.4179E-01 ------------------------------------------------------------------------------ NSTEP = 387 TIME(PS) = 0.774 TEMP(K) = 317.36 PRESS = 0.0 Etot = -10520.2503 EKtot = 2888.7496 EPtot = -13408.9999 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.6791 EELEC = -15243.1189 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5601 Ewald error estimate: 0.4215E-01 ------------------------------------------------------------------------------ NSTEP = 388 TIME(PS) = 0.776 TEMP(K) = 317.07 PRESS = 0.0 Etot = -10518.8314 EKtot = 2886.1026 EPtot = -13404.9340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1891.0833 EELEC = -15233.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1794 Ewald error estimate: 0.4231E-01 ------------------------------------------------------------------------------ NSTEP = 389 TIME(PS) = 0.778 TEMP(K) = 317.15 PRESS = 0.0 Etot = -10518.6770 EKtot = 2886.8114 EPtot = -13405.4884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1885.9788 EELEC = -15229.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.4812 Ewald error estimate: 0.4224E-01 ------------------------------------------------------------------------------ NSTEP = 390 TIME(PS) = 0.780 TEMP(K) = 317.59 PRESS = 0.0 Etot = -10521.5145 EKtot = 2890.8406 EPtot = -13412.3551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.9654 EELEC = -15232.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0462 Ewald error estimate: 0.4198E-01 ------------------------------------------------------------------------------ NSTEP = 391 TIME(PS) = 0.782 TEMP(K) = 318.43 PRESS = 0.0 Etot = -10524.8788 EKtot = 2898.4304 EPtot = -13423.3091 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1879.3195 EELEC = -15239.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1071 Ewald error estimate: 0.4170E-01 ------------------------------------------------------------------------------ NSTEP = 392 TIME(PS) = 0.784 TEMP(K) = 319.27 PRESS = 0.0 Etot = -10528.3611 EKtot = 2906.1064 EPtot = -13434.4676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1878.5194 EELEC = -15248.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0891 Ewald error estimate: 0.4139E-01 ------------------------------------------------------------------------------ NSTEP = 393 TIME(PS) = 0.786 TEMP(K) = 319.36 PRESS = 0.0 Etot = -10534.6616 EKtot = 2906.8927 EPtot = -13441.5543 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1879.1990 EELEC = -15255.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7742 Ewald error estimate: 0.4114E-01 ------------------------------------------------------------------------------ NSTEP = 394 TIME(PS) = 0.788 TEMP(K) = 318.84 PRESS = 0.0 Etot = -10539.5731 EKtot = 2902.1897 EPtot = -13441.7628 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.7124 EELEC = -15257.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.5029 Ewald error estimate: 0.4094E-01 ------------------------------------------------------------------------------ NSTEP = 395 TIME(PS) = 0.790 TEMP(K) = 317.83 PRESS = 0.0 Etot = -10540.3102 EKtot = 2893.0234 EPtot = -13433.3335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1885.8463 EELEC = -15253.5161 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.6637 Ewald error estimate: 0.4088E-01 ------------------------------------------------------------------------------ NSTEP = 396 TIME(PS) = 0.792 TEMP(K) = 316.24 PRESS = 0.0 Etot = -10539.4493 EKtot = 2878.4864 EPtot = -13417.9357 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1891.0953 EELEC = -15242.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0729 Ewald error estimate: 0.4107E-01 ------------------------------------------------------------------------------ NSTEP = 397 TIME(PS) = 0.794 TEMP(K) = 313.76 PRESS = 0.0 Etot = -10541.4756 EKtot = 2855.9191 EPtot = -13397.3947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.4289 EELEC = -15229.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4105 Ewald error estimate: 0.4123E-01 ------------------------------------------------------------------------------ NSTEP = 398 TIME(PS) = 0.796 TEMP(K) = 311.47 PRESS = 0.0 Etot = -10540.0026 EKtot = 2835.1265 EPtot = -13375.1291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1903.8564 EELEC = -15215.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6633 Ewald error estimate: 0.4157E-01 ------------------------------------------------------------------------------ NSTEP = 399 TIME(PS) = 0.798 TEMP(K) = 310.36 PRESS = 0.0 Etot = -10534.6276 EKtot = 2824.9602 EPtot = -13359.5878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.6231 EELEC = -15206.1169 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0940 Ewald error estimate: 0.4185E-01 ------------------------------------------------------------------------------ NSTEP = 400 TIME(PS) = 0.800 TEMP(K) = 310.06 PRESS = 0.0 Etot = -10531.3179 EKtot = 2822.2675 EPtot = -13353.5855 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.5973 EELEC = -15203.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.6059 Ewald error estimate: 0.4229E-01 ------------------------------------------------------------------------------ NSTEP = 401 TIME(PS) = 0.802 TEMP(K) = 310.44 PRESS = 0.0 Etot = -10531.0722 EKtot = 2825.6959 EPtot = -13356.7682 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.7233 EELEC = -15208.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5137 Ewald error estimate: 0.4260E-01 ------------------------------------------------------------------------------ NSTEP = 402 TIME(PS) = 0.804 TEMP(K) = 310.88 PRESS = 0.0 Etot = -10534.5717 EKtot = 2829.7031 EPtot = -13364.2749 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.2177 EELEC = -15220.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4712 Ewald error estimate: 0.4282E-01 ------------------------------------------------------------------------------ NSTEP = 403 TIME(PS) = 0.806 TEMP(K) = 311.85 PRESS = 0.0 Etot = -10534.6796 EKtot = 2838.5613 EPtot = -13373.2410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.2344 EELEC = -15233.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7674 Ewald error estimate: 0.4295E-01 ------------------------------------------------------------------------------ NSTEP = 404 TIME(PS) = 0.808 TEMP(K) = 313.38 PRESS = 0.0 Etot = -10530.5904 EKtot = 2852.4435 EPtot = -13383.0338 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.6117 EELEC = -15247.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3340 Ewald error estimate: 0.4301E-01 ------------------------------------------------------------------------------ NSTEP = 405 TIME(PS) = 0.810 TEMP(K) = 314.32 PRESS = 0.0 Etot = -10529.8938 EKtot = 2861.0803 EPtot = -13390.9740 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.4260 EELEC = -15256.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5281 Ewald error estimate: 0.4295E-01 ------------------------------------------------------------------------------ NSTEP = 406 TIME(PS) = 0.812 TEMP(K) = 314.74 PRESS = 0.0 Etot = -10530.5042 EKtot = 2864.8802 EPtot = -13395.3844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1930.6820 EELEC = -15262.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3924 Ewald error estimate: 0.4293E-01 ------------------------------------------------------------------------------ NSTEP = 407 TIME(PS) = 0.814 TEMP(K) = 314.88 PRESS = 0.0 Etot = -10530.5297 EKtot = 2866.1348 EPtot = -13396.6645 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1931.7850 EELEC = -15265.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4112 Ewald error estimate: 0.4280E-01 ------------------------------------------------------------------------------ NSTEP = 408 TIME(PS) = 0.816 TEMP(K) = 314.73 PRESS = 0.0 Etot = -10532.6298 EKtot = 2864.7404 EPtot = -13397.3701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.1383 EELEC = -15266.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2387 Ewald error estimate: 0.4272E-01 ------------------------------------------------------------------------------ NSTEP = 409 TIME(PS) = 0.818 TEMP(K) = 314.64 PRESS = 0.0 Etot = -10534.7471 EKtot = 2863.9810 EPtot = -13398.7281 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.1482 EELEC = -15267.5243 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3521 Ewald error estimate: 0.4246E-01 ------------------------------------------------------------------------------ NSTEP = 410 TIME(PS) = 0.820 TEMP(K) = 314.45 PRESS = 0.0 Etot = -10536.2588 EKtot = 2862.2537 EPtot = -13398.5125 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.3099 EELEC = -15268.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.4730 Ewald error estimate: 0.4212E-01 ------------------------------------------------------------------------------ NSTEP = 411 TIME(PS) = 0.822 TEMP(K) = 313.64 PRESS = 0.0 Etot = -10541.0827 EKtot = 2854.8127 EPtot = -13395.8954 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.1996 EELEC = -15268.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0380 Ewald error estimate: 0.4176E-01 ------------------------------------------------------------------------------ NSTEP = 412 TIME(PS) = 0.824 TEMP(K) = 312.72 PRESS = 0.0 Etot = -10543.6806 EKtot = 2846.5136 EPtot = -13390.1942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.6381 EELEC = -15263.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8428 Ewald error estimate: 0.4146E-01 ------------------------------------------------------------------------------ NSTEP = 413 TIME(PS) = 0.826 TEMP(K) = 311.63 PRESS = 0.0 Etot = -10546.4479 EKtot = 2836.5288 EPtot = -13382.9767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.5633 EELEC = -15257.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0633 Ewald error estimate: 0.4131E-01 ------------------------------------------------------------------------------ NSTEP = 414 TIME(PS) = 0.828 TEMP(K) = 310.45 PRESS = 0.0 Etot = -10550.5096 EKtot = 2825.7969 EPtot = -13376.3065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.5709 EELEC = -15249.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2795 Ewald error estimate: 0.4124E-01 ------------------------------------------------------------------------------ NSTEP = 415 TIME(PS) = 0.830 TEMP(K) = 309.82 PRESS = 0.0 Etot = -10550.9213 EKtot = 2820.0915 EPtot = -13371.0128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.4977 EELEC = -15242.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2514 Ewald error estimate: 0.4133E-01 ------------------------------------------------------------------------------ NSTEP = 416 TIME(PS) = 0.832 TEMP(K) = 309.07 PRESS = 0.0 Etot = -10555.4047 EKtot = 2813.2322 EPtot = -13368.6369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.6674 EELEC = -15238.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3570 Ewald error estimate: 0.4148E-01 ------------------------------------------------------------------------------ NSTEP = 417 TIME(PS) = 0.834 TEMP(K) = 308.68 PRESS = 0.0 Etot = -10559.6479 EKtot = 2809.6826 EPtot = -13369.3304 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.0658 EELEC = -15240.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3745 Ewald error estimate: 0.4164E-01 ------------------------------------------------------------------------------ NSTEP = 418 TIME(PS) = 0.836 TEMP(K) = 309.04 PRESS = 0.0 Etot = -10560.9801 EKtot = 2812.9705 EPtot = -13373.9506 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.7744 EELEC = -15245.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4938 Ewald error estimate: 0.4171E-01 ------------------------------------------------------------------------------ NSTEP = 419 TIME(PS) = 0.838 TEMP(K) = 309.68 PRESS = 0.0 Etot = -10564.5798 EKtot = 2818.8366 EPtot = -13383.4163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.4868 EELEC = -15255.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8776 Ewald error estimate: 0.4181E-01 ------------------------------------------------------------------------------ NSTEP = 420 TIME(PS) = 0.840 TEMP(K) = 310.51 PRESS = 0.0 Etot = -10567.7041 EKtot = 2826.3947 EPtot = -13394.0988 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.3285 EELEC = -15266.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5936 Ewald error estimate: 0.4193E-01 ------------------------------------------------------------------------------ NSTEP = 421 TIME(PS) = 0.842 TEMP(K) = 311.64 PRESS = 0.0 Etot = -10567.3701 EKtot = 2836.6613 EPtot = -13404.0314 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.8211 EELEC = -15277.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9497 Ewald error estimate: 0.4193E-01 ------------------------------------------------------------------------------ NSTEP = 422 TIME(PS) = 0.844 TEMP(K) = 312.79 PRESS = 0.0 Etot = -10566.6979 EKtot = 2847.0847 EPtot = -13413.7827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.4346 EELEC = -15286.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4364 Ewald error estimate: 0.4196E-01 ------------------------------------------------------------------------------ NSTEP = 423 TIME(PS) = 0.846 TEMP(K) = 313.63 PRESS = 0.0 Etot = -10568.4768 EKtot = 2854.7711 EPtot = -13423.2479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.2576 EELEC = -15293.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7675 Ewald error estimate: 0.4197E-01 ------------------------------------------------------------------------------ NSTEP = 424 TIME(PS) = 0.848 TEMP(K) = 314.49 PRESS = 0.0 Etot = -10568.6106 EKtot = 2862.6215 EPtot = -13431.2320 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.9868 EELEC = -15298.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1216 Ewald error estimate: 0.4206E-01 ------------------------------------------------------------------------------ NSTEP = 425 TIME(PS) = 0.850 TEMP(K) = 315.30 PRESS = 0.0 Etot = -10568.9658 EKtot = 2869.9598 EPtot = -13438.9256 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1928.9882 EELEC = -15300.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.5836 Ewald error estimate: 0.4203E-01 ------------------------------------------------------------------------------ NSTEP = 426 TIME(PS) = 0.852 TEMP(K) = 315.72 PRESS = 0.0 Etot = -10570.8671 EKtot = 2873.7551 EPtot = -13444.6222 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.9368 EELEC = -15298.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.8180 Ewald error estimate: 0.4205E-01 ------------------------------------------------------------------------------ NSTEP = 427 TIME(PS) = 0.854 TEMP(K) = 315.89 PRESS = 0.0 Etot = -10571.7566 EKtot = 2875.3698 EPtot = -13447.1264 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.2172 EELEC = -15292.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3702 Ewald error estimate: 0.4210E-01 ------------------------------------------------------------------------------ NSTEP = 428 TIME(PS) = 0.856 TEMP(K) = 316.04 PRESS = 0.0 Etot = -10569.1700 EKtot = 2876.6641 EPtot = -13445.8340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.6818 EELEC = -15285.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3524 Ewald error estimate: 0.4209E-01 ------------------------------------------------------------------------------ NSTEP = 429 TIME(PS) = 0.858 TEMP(K) = 315.29 PRESS = 0.0 Etot = -10571.2339 EKtot = 2869.9166 EPtot = -13441.1504 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.7908 EELEC = -15274.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5361 Ewald error estimate: 0.4192E-01 ------------------------------------------------------------------------------ NSTEP = 430 TIME(PS) = 0.860 TEMP(K) = 313.92 PRESS = 0.0 Etot = -10577.7244 EKtot = 2857.4239 EPtot = -13435.1482 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1889.1548 EELEC = -15261.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1645 Ewald error estimate: 0.4173E-01 ------------------------------------------------------------------------------ NSTEP = 431 TIME(PS) = 0.862 TEMP(K) = 312.93 PRESS = 0.0 Etot = -10582.5193 EKtot = 2848.4154 EPtot = -13430.9347 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1880.6874 EELEC = -15247.0515 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5706 Ewald error estimate: 0.4147E-01 ------------------------------------------------------------------------------ NSTEP = 432 TIME(PS) = 0.864 TEMP(K) = 311.98 PRESS = 0.0 Etot = -10586.9439 EKtot = 2839.7145 EPtot = -13426.6584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1872.4410 EELEC = -15231.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1289 Ewald error estimate: 0.4133E-01 ------------------------------------------------------------------------------ NSTEP = 433 TIME(PS) = 0.866 TEMP(K) = 310.68 PRESS = 0.0 Etot = -10592.3302 EKtot = 2827.8837 EPtot = -13420.2139 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1864.0070 EELEC = -15216.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.5462 Ewald error estimate: 0.4112E-01 ------------------------------------------------------------------------------ NSTEP = 434 TIME(PS) = 0.868 TEMP(K) = 309.56 PRESS = 0.0 Etot = -10594.9637 EKtot = 2817.6973 EPtot = -13412.6609 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1855.9717 EELEC = -15202.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5513 Ewald error estimate: 0.4112E-01 ------------------------------------------------------------------------------ NSTEP = 435 TIME(PS) = 0.870 TEMP(K) = 309.17 PRESS = 0.0 Etot = -10593.0268 EKtot = 2814.1475 EPtot = -13407.1743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1848.6181 EELEC = -15190.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3927 Ewald error estimate: 0.4102E-01 ------------------------------------------------------------------------------ NSTEP = 436 TIME(PS) = 0.872 TEMP(K) = 309.38 PRESS = 0.0 Etot = -10590.1140 EKtot = 2816.1125 EPtot = -13406.2265 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1842.2217 EELEC = -15182.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.5166 Ewald error estimate: 0.4106E-01 ------------------------------------------------------------------------------ NSTEP = 437 TIME(PS) = 0.874 TEMP(K) = 310.19 PRESS = 0.0 Etot = -10587.2507 EKtot = 2823.4585 EPtot = -13410.7093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1836.1076 EELEC = -15180.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.8821 Ewald error estimate: 0.4110E-01 ------------------------------------------------------------------------------ NSTEP = 438 TIME(PS) = 0.876 TEMP(K) = 311.19 PRESS = 0.0 Etot = -10586.8225 EKtot = 2832.5342 EPtot = -13419.3567 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1830.5460 EELEC = -15183.7000 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2027 Ewald error estimate: 0.4114E-01 ------------------------------------------------------------------------------ NSTEP = 439 TIME(PS) = 0.878 TEMP(K) = 312.18 PRESS = 0.0 Etot = -10587.7920 EKtot = 2841.5789 EPtot = -13429.3709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1826.2288 EELEC = -15190.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7565 Ewald error estimate: 0.4109E-01 ------------------------------------------------------------------------------ NSTEP = 440 TIME(PS) = 0.880 TEMP(K) = 313.26 PRESS = 0.0 Etot = -10588.7546 EKtot = 2851.3516 EPtot = -13440.1061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1822.6303 EELEC = -15199.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3402 Ewald error estimate: 0.4109E-01 ------------------------------------------------------------------------------ NSTEP = 441 TIME(PS) = 0.882 TEMP(K) = 314.67 PRESS = 0.0 Etot = -10586.7927 EKtot = 2864.2041 EPtot = -13450.9968 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1819.8218 EELEC = -15207.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6534 Ewald error estimate: 0.4109E-01 ------------------------------------------------------------------------------ NSTEP = 442 TIME(PS) = 0.884 TEMP(K) = 315.96 PRESS = 0.0 Etot = -10585.8516 EKtot = 2875.9509 EPtot = -13461.8025 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1817.9493 EELEC = -15214.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2782 Ewald error estimate: 0.4093E-01 ------------------------------------------------------------------------------ NSTEP = 443 TIME(PS) = 0.886 TEMP(K) = 316.96 PRESS = 0.0 Etot = -10586.4016 EKtot = 2885.0864 EPtot = -13471.4880 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1816.6446 EELEC = -15220.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2589 Ewald error estimate: 0.4085E-01 ------------------------------------------------------------------------------ NSTEP = 444 TIME(PS) = 0.888 TEMP(K) = 317.74 PRESS = 0.0 Etot = -10587.5644 EKtot = 2892.1720 EPtot = -13479.7364 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1816.0792 EELEC = -15227.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.2843 Ewald error estimate: 0.4075E-01 ------------------------------------------------------------------------------ NSTEP = 445 TIME(PS) = 0.890 TEMP(K) = 318.85 PRESS = 0.0 Etot = -10585.2574 EKtot = 2902.2449 EPtot = -13487.5023 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1816.3956 EELEC = -15235.8634 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.0345 Ewald error estimate: 0.4064E-01 ------------------------------------------------------------------------------ NSTEP = 446 TIME(PS) = 0.892 TEMP(K) = 320.16 PRESS = 0.0 Etot = -10581.0083 EKtot = 2914.2478 EPtot = -13495.2561 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1817.5048 EELEC = -15245.6106 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1503 Ewald error estimate: 0.4036E-01 ------------------------------------------------------------------------------ NSTEP = 447 TIME(PS) = 0.894 TEMP(K) = 320.99 PRESS = 0.0 Etot = -10578.9907 EKtot = 2921.7335 EPtot = -13500.7242 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1819.7307 EELEC = -15253.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.8285 Ewald error estimate: 0.4012E-01 ------------------------------------------------------------------------------ NSTEP = 448 TIME(PS) = 0.896 TEMP(K) = 320.82 PRESS = 0.0 Etot = -10579.6829 EKtot = 2920.2220 EPtot = -13499.9048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1823.3367 EELEC = -15255.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3233 Ewald error estimate: 0.4003E-01 ------------------------------------------------------------------------------ NSTEP = 449 TIME(PS) = 0.898 TEMP(K) = 319.27 PRESS = 0.0 Etot = -10584.3301 EKtot = 2906.0742 EPtot = -13490.4042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1827.9061 EELEC = -15249.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.4165 Ewald error estimate: 0.4008E-01 ------------------------------------------------------------------------------ NSTEP = 450 TIME(PS) = 0.900 TEMP(K) = 316.89 PRESS = 0.0 Etot = -10588.4195 EKtot = 2884.3985 EPtot = -13472.8180 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1833.5096 EELEC = -15236.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.5207 Ewald error estimate: 0.4010E-01 ------------------------------------------------------------------------------ NSTEP = 451 TIME(PS) = 0.902 TEMP(K) = 314.22 PRESS = 0.0 Etot = -10588.3437 EKtot = 2860.0903 EPtot = -13448.4341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1840.0546 EELEC = -15219.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0242 Ewald error estimate: 0.4040E-01 ------------------------------------------------------------------------------ NSTEP = 452 TIME(PS) = 0.904 TEMP(K) = 311.76 PRESS = 0.0 Etot = -10587.0211 EKtot = 2837.7596 EPtot = -13424.7806 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1846.7299 EELEC = -15202.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.5514 Ewald error estimate: 0.4056E-01 ------------------------------------------------------------------------------ NSTEP = 453 TIME(PS) = 0.906 TEMP(K) = 309.84 PRESS = 0.0 Etot = -10588.9861 EKtot = 2820.2523 EPtot = -13409.2383 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1853.7982 EELEC = -15193.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.5772 Ewald error estimate: 0.4071E-01 ------------------------------------------------------------------------------ NSTEP = 454 TIME(PS) = 0.908 TEMP(K) = 308.70 PRESS = 0.0 Etot = -10593.5188 EKtot = 2809.8959 EPtot = -13403.4147 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1860.4739 EELEC = -15194.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.7820 Ewald error estimate: 0.4076E-01 ------------------------------------------------------------------------------ NSTEP = 455 TIME(PS) = 0.910 TEMP(K) = 308.71 PRESS = 0.0 Etot = -10598.4544 EKtot = 2809.9749 EPtot = -13408.4293 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1867.0160 EELEC = -15206.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.8534 Ewald error estimate: 0.4078E-01 ------------------------------------------------------------------------------ NSTEP = 456 TIME(PS) = 0.912 TEMP(K) = 309.65 PRESS = 0.0 Etot = -10600.5868 EKtot = 2818.5714 EPtot = -13419.1583 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.0035 EELEC = -15225.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.3860 Ewald error estimate: 0.4057E-01 ------------------------------------------------------------------------------ NSTEP = 457 TIME(PS) = 0.914 TEMP(K) = 311.19 PRESS = 0.0 Etot = -10599.6615 EKtot = 2832.5495 EPtot = -13432.2110 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1878.6426 EELEC = -15246.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.3001 Ewald error estimate: 0.4048E-01 ------------------------------------------------------------------------------ NSTEP = 458 TIME(PS) = 0.916 TEMP(K) = 312.37 PRESS = 0.0 Etot = -10600.8183 EKtot = 2843.2573 EPtot = -13444.0756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1884.3636 EELEC = -15263.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.8789 Ewald error estimate: 0.4038E-01 ------------------------------------------------------------------------------ NSTEP = 459 TIME(PS) = 0.918 TEMP(K) = 312.90 PRESS = 0.0 Etot = -10602.3305 EKtot = 2848.0855 EPtot = -13450.4159 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1890.2741 EELEC = -15273.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4263 Ewald error estimate: 0.4033E-01 ------------------------------------------------------------------------------ NSTEP = 460 TIME(PS) = 0.920 TEMP(K) = 312.65 PRESS = 0.0 Etot = -10601.7230 EKtot = 2845.8317 EPtot = -13447.5546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.9416 EELEC = -15274.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.2420 Ewald error estimate: 0.4019E-01 ------------------------------------------------------------------------------ NSTEP = 461 TIME(PS) = 0.922 TEMP(K) = 311.20 PRESS = 0.0 Etot = -10602.4658 EKtot = 2832.6047 EPtot = -13435.0705 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1901.4169 EELEC = -15267.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3505 Ewald error estimate: 0.4029E-01 ------------------------------------------------------------------------------ NSTEP = 462 TIME(PS) = 0.924 TEMP(K) = 308.95 PRESS = 0.0 Etot = -10605.9216 EKtot = 2812.1745 EPtot = -13418.0961 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.3120 EELEC = -15255.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.8527 Ewald error estimate: 0.4045E-01 ------------------------------------------------------------------------------ NSTEP = 463 TIME(PS) = 0.926 TEMP(K) = 306.84 PRESS = 0.0 Etot = -10606.6803 EKtot = 2792.9387 EPtot = -13399.6190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.4512 EELEC = -15242.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3831 Ewald error estimate: 0.4065E-01 ------------------------------------------------------------------------------ NSTEP = 464 TIME(PS) = 0.928 TEMP(K) = 305.00 PRESS = 0.0 Etot = -10607.8980 EKtot = 2776.2110 EPtot = -13384.1090 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.3200 EELEC = -15231.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.7675 Ewald error estimate: 0.4072E-01 ------------------------------------------------------------------------------ NSTEP = 465 TIME(PS) = 0.930 TEMP(K) = 303.47 PRESS = 0.0 Etot = -10611.6481 EKtot = 2762.2871 EPtot = -13373.9351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.3532 EELEC = -15223.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.3662 Ewald error estimate: 0.4078E-01 ------------------------------------------------------------------------------ NSTEP = 466 TIME(PS) = 0.932 TEMP(K) = 303.23 PRESS = 0.0 Etot = -10610.6678 EKtot = 2760.1206 EPtot = -13370.7884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.3430 EELEC = -15220.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1358 Ewald error estimate: 0.4079E-01 ------------------------------------------------------------------------------ NSTEP = 467 TIME(PS) = 0.934 TEMP(K) = 303.86 PRESS = 0.0 Etot = -10608.9535 EKtot = 2765.8547 EPtot = -13374.8082 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.7262 EELEC = -15224.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1461 Ewald error estimate: 0.4060E-01 ------------------------------------------------------------------------------ NSTEP = 468 TIME(PS) = 0.936 TEMP(K) = 305.01 PRESS = 0.0 Etot = -10607.1517 EKtot = 2776.3139 EPtot = -13383.4656 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1912.3768 EELEC = -15232.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6116 Ewald error estimate: 0.4040E-01 ------------------------------------------------------------------------------ NSTEP = 469 TIME(PS) = 0.938 TEMP(K) = 306.48 PRESS = 0.0 Etot = -10605.4328 EKtot = 2789.6968 EPtot = -13395.1297 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.6207 EELEC = -15242.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7838 Ewald error estimate: 0.4025E-01 ------------------------------------------------------------------------------ NSTEP = 470 TIME(PS) = 0.940 TEMP(K) = 308.22 PRESS = 0.0 Etot = -10602.9869 EKtot = 2805.4832 EPtot = -13408.4701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.8906 EELEC = -15254.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7426 Ewald error estimate: 0.4012E-01 ------------------------------------------------------------------------------ NSTEP = 471 TIME(PS) = 0.942 TEMP(K) = 310.44 PRESS = 0.0 Etot = -10597.2245 EKtot = 2825.7047 EPtot = -13422.9292 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1907.6831 EELEC = -15266.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7806 Ewald error estimate: 0.4006E-01 ------------------------------------------------------------------------------ NSTEP = 472 TIME(PS) = 0.944 TEMP(K) = 312.40 PRESS = 0.0 Etot = -10592.8009 EKtot = 2843.5572 EPtot = -13436.3581 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1907.4634 EELEC = -15278.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3170 Ewald error estimate: 0.4005E-01 ------------------------------------------------------------------------------ NSTEP = 473 TIME(PS) = 0.946 TEMP(K) = 313.83 PRESS = 0.0 Etot = -10591.2523 EKtot = 2856.5683 EPtot = -13447.8206 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.2862 EELEC = -15289.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.6596 Ewald error estimate: 0.4015E-01 ------------------------------------------------------------------------------ NSTEP = 474 TIME(PS) = 0.948 TEMP(K) = 314.81 PRESS = 0.0 Etot = -10590.2653 EKtot = 2865.4793 EPtot = -13455.7446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.0063 EELEC = -15298.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.0013 Ewald error estimate: 0.4025E-01 ------------------------------------------------------------------------------ NSTEP = 475 TIME(PS) = 0.950 TEMP(K) = 315.37 PRESS = 0.0 Etot = -10589.6838 EKtot = 2870.5907 EPtot = -13460.2745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.0856 EELEC = -15306.7584 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.6017 Ewald error estimate: 0.4046E-01 ------------------------------------------------------------------------------ NSTEP = 476 TIME(PS) = 0.952 TEMP(K) = 315.31 PRESS = 0.0 Etot = -10592.4417 EKtot = 2870.0374 EPtot = -13462.4791 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1917.3235 EELEC = -15313.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1981 Ewald error estimate: 0.4049E-01 ------------------------------------------------------------------------------ NSTEP = 477 TIME(PS) = 0.954 TEMP(K) = 314.89 PRESS = 0.0 Etot = -10597.8145 EKtot = 2866.2751 EPtot = -13464.0895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.1798 EELEC = -15319.5366 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.7327 Ewald error estimate: 0.4052E-01 ------------------------------------------------------------------------------ NSTEP = 478 TIME(PS) = 0.956 TEMP(K) = 314.68 PRESS = 0.0 Etot = -10601.1686 EKtot = 2864.2771 EPtot = -13465.4457 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.9348 EELEC = -15325.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.7786 Ewald error estimate: 0.4062E-01 ------------------------------------------------------------------------------ NSTEP = 479 TIME(PS) = 0.958 TEMP(K) = 314.86 PRESS = 0.0 Etot = -10601.0947 EKtot = 2865.9384 EPtot = -13467.0331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.9236 EELEC = -15331.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4643 Ewald error estimate: 0.4080E-01 ------------------------------------------------------------------------------ NSTEP = 480 TIME(PS) = 0.960 TEMP(K) = 314.98 PRESS = 0.0 Etot = -10600.6975 EKtot = 2867.0641 EPtot = -13467.7616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.0625 EELEC = -15337.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.2001 Ewald error estimate: 0.4103E-01 ------------------------------------------------------------------------------ NSTEP = 481 TIME(PS) = 0.962 TEMP(K) = 314.95 PRESS = 0.0 Etot = -10601.2322 EKtot = 2866.8163 EPtot = -13468.0485 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.4967 EELEC = -15343.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.0466 Ewald error estimate: 0.4125E-01 ------------------------------------------------------------------------------ NSTEP = 482 TIME(PS) = 0.964 TEMP(K) = 314.69 PRESS = 0.0 Etot = -10602.4505 EKtot = 2864.3987 EPtot = -13466.8493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.8070 EELEC = -15347.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3702 Ewald error estimate: 0.4147E-01 ------------------------------------------------------------------------------ NSTEP = 483 TIME(PS) = 0.966 TEMP(K) = 314.19 PRESS = 0.0 Etot = -10605.5866 EKtot = 2859.8841 EPtot = -13465.4707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.0061 EELEC = -15350.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.0073 Ewald error estimate: 0.4154E-01 ------------------------------------------------------------------------------ NSTEP = 484 TIME(PS) = 0.968 TEMP(K) = 314.27 PRESS = 0.0 Etot = -10603.1453 EKtot = 2860.6344 EPtot = -13463.7797 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.6249 EELEC = -15351.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9595 Ewald error estimate: 0.4169E-01 ------------------------------------------------------------------------------ NSTEP = 485 TIME(PS) = 0.970 TEMP(K) = 314.49 PRESS = 0.0 Etot = -10598.6759 EKtot = 2862.6306 EPtot = -13461.3065 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.8747 EELEC = -15349.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2216 Ewald error estimate: 0.4168E-01 ------------------------------------------------------------------------------ NSTEP = 486 TIME(PS) = 0.972 TEMP(K) = 314.24 PRESS = 0.0 Etot = -10596.9558 EKtot = 2860.2919 EPtot = -13457.2477 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.5078 EELEC = -15345.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0170 Ewald error estimate: 0.4165E-01 ------------------------------------------------------------------------------ NSTEP = 487 TIME(PS) = 0.974 TEMP(K) = 313.68 PRESS = 0.0 Etot = -10596.0194 EKtot = 2855.2362 EPtot = -13451.2556 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.5926 EELEC = -15338.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4783 Ewald error estimate: 0.4164E-01 ------------------------------------------------------------------------------ NSTEP = 488 TIME(PS) = 0.976 TEMP(K) = 313.13 PRESS = 0.0 Etot = -10595.7466 EKtot = 2850.2418 EPtot = -13445.9884 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.4505 EELEC = -15330.8982 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.5407 Ewald error estimate: 0.4147E-01 ------------------------------------------------------------------------------ NSTEP = 489 TIME(PS) = 0.978 TEMP(K) = 313.19 PRESS = 0.0 Etot = -10591.3676 EKtot = 2850.7302 EPtot = -13442.0979 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.5367 EELEC = -15323.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.7423 Ewald error estimate: 0.4142E-01 ------------------------------------------------------------------------------ NSTEP = 490 TIME(PS) = 0.980 TEMP(K) = 313.12 PRESS = 0.0 Etot = -10591.3465 EKtot = 2850.1594 EPtot = -13441.5060 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.3025 EELEC = -15319.9385 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.8700 Ewald error estimate: 0.4125E-01 ------------------------------------------------------------------------------ NSTEP = 491 TIME(PS) = 0.982 TEMP(K) = 313.10 PRESS = 0.0 Etot = -10593.7665 EKtot = 2849.9798 EPtot = -13443.7463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.1127 EELEC = -15319.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.0029 Ewald error estimate: 0.4102E-01 ------------------------------------------------------------------------------ NSTEP = 492 TIME(PS) = 0.984 TEMP(K) = 313.39 PRESS = 0.0 Etot = -10593.8018 EKtot = 2852.5654 EPtot = -13446.3671 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1943.4453 EELEC = -15321.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.8324 Ewald error estimate: 0.4076E-01 ------------------------------------------------------------------------------ NSTEP = 493 TIME(PS) = 0.986 TEMP(K) = 313.76 PRESS = 0.0 Etot = -10593.9758 EKtot = 2855.9287 EPtot = -13449.9045 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.0048 EELEC = -15326.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5632 Ewald error estimate: 0.4040E-01 ------------------------------------------------------------------------------ NSTEP = 494 TIME(PS) = 0.988 TEMP(K) = 314.39 PRESS = 0.0 Etot = -10593.1558 EKtot = 2861.6478 EPtot = -13454.8036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.8602 EELEC = -15330.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7257 Ewald error estimate: 0.4019E-01 ------------------------------------------------------------------------------ NSTEP = 495 TIME(PS) = 0.990 TEMP(K) = 315.40 PRESS = 0.0 Etot = -10592.8560 EKtot = 2870.8446 EPtot = -13463.7007 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.4190 EELEC = -15335.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2349 Ewald error estimate: 0.4002E-01 ------------------------------------------------------------------------------ NSTEP = 496 TIME(PS) = 0.992 TEMP(K) = 316.52 PRESS = 0.0 Etot = -10593.0020 EKtot = 2881.1128 EPtot = -13474.1148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.0085 EELEC = -15342.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0589 Ewald error estimate: 0.3983E-01 ------------------------------------------------------------------------------ NSTEP = 497 TIME(PS) = 0.994 TEMP(K) = 317.45 PRESS = 0.0 Etot = -10591.0419 EKtot = 2889.5113 EPtot = -13480.5532 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.3009 EELEC = -15348.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.7441 Ewald error estimate: 0.3970E-01 ------------------------------------------------------------------------------ NSTEP = 498 TIME(PS) = 0.996 TEMP(K) = 317.96 PRESS = 0.0 Etot = -10586.9503 EKtot = 2894.2006 EPtot = -13481.1509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.8260 EELEC = -15353.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9501 Ewald error estimate: 0.3964E-01 ------------------------------------------------------------------------------ NSTEP = 499 TIME(PS) = 0.998 TEMP(K) = 318.12 PRESS = 0.0 Etot = -10582.8729 EKtot = 2895.6631 EPtot = -13478.5360 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.4922 EELEC = -15355.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.3090 Ewald error estimate: 0.3972E-01 ------------------------------------------------------------------------------ NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 317.66 PRESS = 0.0 Etot = -10583.7244 EKtot = 2891.4405 EPtot = -13475.1649 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.1999 EELEC = -15356.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2382 Ewald error estimate: 0.3992E-01 ------------------------------------------------------------------------------ NSTEP = 501 TIME(PS) = 1.002 TEMP(K) = 316.95 PRESS = 0.0 Etot = -10585.9821 EKtot = 2884.9598 EPtot = -13470.9419 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.6768 EELEC = -15354.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.9075 Ewald error estimate: 0.4021E-01 ------------------------------------------------------------------------------ NSTEP = 502 TIME(PS) = 1.004 TEMP(K) = 316.58 PRESS = 0.0 Etot = -10584.1439 EKtot = 2881.6041 EPtot = -13465.7480 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.9217 EELEC = -15354.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0021 Ewald error estimate: 0.4038E-01 ------------------------------------------------------------------------------ NSTEP = 503 TIME(PS) = 1.006 TEMP(K) = 316.06 PRESS = 0.0 Etot = -10583.5603 EKtot = 2876.9057 EPtot = -13460.4660 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.4519 EELEC = -15356.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.6023 Ewald error estimate: 0.4045E-01 ------------------------------------------------------------------------------ NSTEP = 504 TIME(PS) = 1.008 TEMP(K) = 315.48 PRESS = 0.0 Etot = -10584.7052 EKtot = 2871.6473 EPtot = -13456.3525 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.4280 EELEC = -15359.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5564 Ewald error estimate: 0.4026E-01 ------------------------------------------------------------------------------ NSTEP = 505 TIME(PS) = 1.010 TEMP(K) = 314.76 PRESS = 0.0 Etot = -10589.3177 EKtot = 2865.0537 EPtot = -13454.3714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1972.4741 EELEC = -15363.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7106 Ewald error estimate: 0.4011E-01 ------------------------------------------------------------------------------ NSTEP = 506 TIME(PS) = 1.012 TEMP(K) = 313.86 PRESS = 0.0 Etot = -10593.9218 EKtot = 2856.8641 EPtot = -13450.7859 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.3163 EELEC = -15364.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0107 Ewald error estimate: 0.3984E-01 ------------------------------------------------------------------------------ NSTEP = 507 TIME(PS) = 1.014 TEMP(K) = 313.49 PRESS = 0.0 Etot = -10591.3408 EKtot = 2853.4504 EPtot = -13444.7912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.4165 EELEC = -15361.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.0553 Ewald error estimate: 0.3974E-01 ------------------------------------------------------------------------------ NSTEP = 508 TIME(PS) = 1.016 TEMP(K) = 312.81 PRESS = 0.0 Etot = -10587.0270 EKtot = 2847.2800 EPtot = -13434.3070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.3335 EELEC = -15353.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6726 Ewald error estimate: 0.3974E-01 ------------------------------------------------------------------------------ NSTEP = 509 TIME(PS) = 1.018 TEMP(K) = 311.36 PRESS = 0.0 Etot = -10586.4777 EKtot = 2834.1430 EPtot = -13420.6207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.5209 EELEC = -15344.8889 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.2527 Ewald error estimate: 0.3983E-01 ------------------------------------------------------------------------------ NSTEP = 510 TIME(PS) = 1.020 TEMP(K) = 310.22 PRESS = 0.0 Etot = -10584.4189 EKtot = 2823.7322 EPtot = -13408.1511 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.7579 EELEC = -15336.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.0228 Ewald error estimate: 0.4016E-01 ------------------------------------------------------------------------------ NSTEP = 511 TIME(PS) = 1.022 TEMP(K) = 309.65 PRESS = 0.0 Etot = -10582.4657 EKtot = 2818.4930 EPtot = -13400.9587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1998.8092 EELEC = -15332.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.8253 Ewald error estimate: 0.4050E-01 ------------------------------------------------------------------------------ NSTEP = 512 TIME(PS) = 1.024 TEMP(K) = 309.61 PRESS = 0.0 Etot = -10583.0858 EKtot = 2818.1887 EPtot = -13401.2745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2001.7882 EELEC = -15334.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.1984 Ewald error estimate: 0.4076E-01 ------------------------------------------------------------------------------ NSTEP = 513 TIME(PS) = 1.026 TEMP(K) = 310.28 PRESS = 0.0 Etot = -10583.1132 EKtot = 2824.2787 EPtot = -13407.3918 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2004.5399 EELEC = -15341.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.1608 Ewald error estimate: 0.4096E-01 ------------------------------------------------------------------------------ NSTEP = 514 TIME(PS) = 1.028 TEMP(K) = 311.16 PRESS = 0.0 Etot = -10581.8746 EKtot = 2832.3230 EPtot = -13414.1976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2007.1667 EELEC = -15351.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.7972 Ewald error estimate: 0.4115E-01 ------------------------------------------------------------------------------ NSTEP = 515 TIME(PS) = 1.030 TEMP(K) = 311.87 PRESS = 0.0 Etot = -10580.6584 EKtot = 2838.7216 EPtot = -13419.3799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.7570 EELEC = -15362.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9820 Ewald error estimate: 0.4119E-01 ------------------------------------------------------------------------------ NSTEP = 516 TIME(PS) = 1.032 TEMP(K) = 312.59 PRESS = 0.0 Etot = -10581.8030 EKtot = 2845.3318 EPtot = -13427.1349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2012.2647 EELEC = -15374.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2790 Ewald error estimate: 0.4120E-01 ------------------------------------------------------------------------------ NSTEP = 517 TIME(PS) = 1.034 TEMP(K) = 313.82 PRESS = 0.0 Etot = -10581.9160 EKtot = 2856.4509 EPtot = -13438.3669 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.2691 EELEC = -15386.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.9050 Ewald error estimate: 0.4120E-01 ------------------------------------------------------------------------------ NSTEP = 518 TIME(PS) = 1.036 TEMP(K) = 315.59 PRESS = 0.0 Etot = -10579.3383 EKtot = 2872.6110 EPtot = -13451.9493 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.4002 EELEC = -15400.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2744 Ewald error estimate: 0.4119E-01 ------------------------------------------------------------------------------ NSTEP = 519 TIME(PS) = 1.038 TEMP(K) = 316.72 PRESS = 0.0 Etot = -10580.4779 EKtot = 2882.8928 EPtot = -13463.3707 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.9998 EELEC = -15412.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1663 Ewald error estimate: 0.4124E-01 ------------------------------------------------------------------------------ NSTEP = 520 TIME(PS) = 1.040 TEMP(K) = 316.58 PRESS = 0.0 Etot = -10587.6554 EKtot = 2881.6608 EPtot = -13469.3162 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.8461 EELEC = -15420.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2277 Ewald error estimate: 0.4124E-01 ------------------------------------------------------------------------------ NSTEP = 521 TIME(PS) = 1.042 TEMP(K) = 316.43 PRESS = 0.0 Etot = -10589.4057 EKtot = 2880.2209 EPtot = -13469.6266 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.3553 EELEC = -15424.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.4021 Ewald error estimate: 0.4130E-01 ------------------------------------------------------------------------------ NSTEP = 522 TIME(PS) = 1.044 TEMP(K) = 316.53 PRESS = 0.0 Etot = -10586.3445 EKtot = 2881.1745 EPtot = -13467.5190 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.4351 EELEC = -15423.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6283 Ewald error estimate: 0.4120E-01 ------------------------------------------------------------------------------ NSTEP = 523 TIME(PS) = 1.046 TEMP(K) = 316.46 PRESS = 0.0 Etot = -10583.5699 EKtot = 2880.5569 EPtot = -13464.1268 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.0516 EELEC = -15417.0008 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.1776 Ewald error estimate: 0.4127E-01 ------------------------------------------------------------------------------ NSTEP = 524 TIME(PS) = 1.048 TEMP(K) = 315.96 PRESS = 0.0 Etot = -10582.8077 EKtot = 2875.9552 EPtot = -13458.7629 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2011.4770 EELEC = -15407.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9845 Ewald error estimate: 0.4117E-01 ------------------------------------------------------------------------------ NSTEP = 525 TIME(PS) = 1.050 TEMP(K) = 315.21 PRESS = 0.0 Etot = -10582.5742 EKtot = 2869.1150 EPtot = -13451.6891 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.0254 EELEC = -15396.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.4562 Ewald error estimate: 0.4101E-01 ------------------------------------------------------------------------------ NSTEP = 526 TIME(PS) = 1.052 TEMP(K) = 314.50 PRESS = 0.0 Etot = -10581.2549 EKtot = 2862.7085 EPtot = -13443.9633 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2006.0985 EELEC = -15385.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1239 Ewald error estimate: 0.4088E-01 ------------------------------------------------------------------------------ NSTEP = 527 TIME(PS) = 1.054 TEMP(K) = 314.39 PRESS = 0.0 Etot = -10578.2746 EKtot = 2861.7201 EPtot = -13439.9947 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2002.7922 EELEC = -15378.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2745 Ewald error estimate: 0.4075E-01 ------------------------------------------------------------------------------ NSTEP = 528 TIME(PS) = 1.056 TEMP(K) = 314.33 PRESS = 0.0 Etot = -10577.0541 EKtot = 2861.1170 EPtot = -13438.1711 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.1710 EELEC = -15372.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9155 Ewald error estimate: 0.4050E-01 ------------------------------------------------------------------------------ NSTEP = 529 TIME(PS) = 1.058 TEMP(K) = 313.22 PRESS = 0.0 Etot = -10585.2273 EKtot = 2851.0206 EPtot = -13436.2479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.0578 EELEC = -15367.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0327 Ewald error estimate: 0.4043E-01 ------------------------------------------------------------------------------ NSTEP = 530 TIME(PS) = 1.060 TEMP(K) = 312.10 PRESS = 0.0 Etot = -10593.3621 EKtot = 2840.8399 EPtot = -13434.2020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.9812 EELEC = -15363.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9250 Ewald error estimate: 0.4043E-01 ------------------------------------------------------------------------------ NSTEP = 531 TIME(PS) = 1.062 TEMP(K) = 311.61 PRESS = 0.0 Etot = -10596.7422 EKtot = 2836.3590 EPtot = -13433.1012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.1059 EELEC = -15360.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3522 Ewald error estimate: 0.4030E-01 ------------------------------------------------------------------------------ NSTEP = 532 TIME(PS) = 1.064 TEMP(K) = 310.99 PRESS = 0.0 Etot = -10601.5050 EKtot = 2830.7710 EPtot = -13432.2760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.7967 EELEC = -15359.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1905 Ewald error estimate: 0.4028E-01 ------------------------------------------------------------------------------ NSTEP = 533 TIME(PS) = 1.066 TEMP(K) = 310.48 PRESS = 0.0 Etot = -10605.8205 EKtot = 2826.0579 EPtot = -13431.8784 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.7102 EELEC = -15361.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4357 Ewald error estimate: 0.4024E-01 ------------------------------------------------------------------------------ NSTEP = 534 TIME(PS) = 1.068 TEMP(K) = 310.35 PRESS = 0.0 Etot = -10608.3452 EKtot = 2824.8956 EPtot = -13433.2407 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1999.2033 EELEC = -15365.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5567 Ewald error estimate: 0.4011E-01 ------------------------------------------------------------------------------ NSTEP = 535 TIME(PS) = 1.070 TEMP(K) = 310.71 PRESS = 0.0 Etot = -10607.6079 EKtot = 2828.2232 EPtot = -13435.8311 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2003.1121 EELEC = -15371.7272 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2160 Ewald error estimate: 0.4000E-01 ------------------------------------------------------------------------------ NSTEP = 536 TIME(PS) = 1.072 TEMP(K) = 311.25 PRESS = 0.0 Etot = -10607.9141 EKtot = 2833.1141 EPtot = -13441.0283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2007.1467 EELEC = -15379.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.4190 Ewald error estimate: 0.3987E-01 ------------------------------------------------------------------------------ NSTEP = 537 TIME(PS) = 1.074 TEMP(K) = 311.43 PRESS = 0.0 Etot = -10610.0129 EKtot = 2834.7830 EPtot = -13444.7960 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2010.5750 EELEC = -15386.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.5347 Ewald error estimate: 0.3977E-01 ------------------------------------------------------------------------------ NSTEP = 538 TIME(PS) = 1.076 TEMP(K) = 311.30 PRESS = 0.0 Etot = -10609.6232 EKtot = 2833.5378 EPtot = -13443.1610 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.3458 EELEC = -15390.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.9391 Ewald error estimate: 0.3960E-01 ------------------------------------------------------------------------------ NSTEP = 539 TIME(PS) = 1.078 TEMP(K) = 310.58 PRESS = 0.0 Etot = -10611.7978 EKtot = 2826.9897 EPtot = -13438.7874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.7895 EELEC = -15389.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8433 Ewald error estimate: 0.3954E-01 ------------------------------------------------------------------------------ NSTEP = 540 TIME(PS) = 1.080 TEMP(K) = 309.56 PRESS = 0.0 Etot = -10615.2543 EKtot = 2817.6774 EPtot = -13432.9317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.5747 EELEC = -15383.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.3507 Ewald error estimate: 0.3958E-01 ------------------------------------------------------------------------------ NSTEP = 541 TIME(PS) = 1.082 TEMP(K) = 308.39 PRESS = 0.0 Etot = -10618.0623 EKtot = 2807.0699 EPtot = -13425.1322 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2012.6528 EELEC = -15371.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.9961 Ewald error estimate: 0.3971E-01 ------------------------------------------------------------------------------ NSTEP = 542 TIME(PS) = 1.084 TEMP(K) = 307.19 PRESS = 0.0 Etot = -10621.4596 EKtot = 2796.1738 EPtot = -13417.6334 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.3544 EELEC = -15359.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.0077 Ewald error estimate: 0.3997E-01 ------------------------------------------------------------------------------ NSTEP = 543 TIME(PS) = 1.086 TEMP(K) = 306.51 PRESS = 0.0 Etot = -10624.0418 EKtot = 2789.9816 EPtot = -13414.0235 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2003.9421 EELEC = -15352.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.8458 Ewald error estimate: 0.3992E-01 ------------------------------------------------------------------------------ NSTEP = 544 TIME(PS) = 1.088 TEMP(K) = 306.81 PRESS = 0.0 Etot = -10627.0720 EKtot = 2792.6756 EPtot = -13419.7476 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1997.1959 EELEC = -15351.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4420 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 545 TIME(PS) = 1.090 TEMP(K) = 308.73 PRESS = 0.0 Etot = -10625.1365 EKtot = 2810.1677 EPtot = -13435.3042 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.5763 EELEC = -15359.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5354 Ewald error estimate: 0.3977E-01 ------------------------------------------------------------------------------ NSTEP = 546 TIME(PS) = 1.092 TEMP(K) = 311.53 PRESS = 0.0 Etot = -10623.9546 EKtot = 2835.6315 EPtot = -13459.5861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.8568 EELEC = -15373.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2467 Ewald error estimate: 0.3959E-01 ------------------------------------------------------------------------------ NSTEP = 547 TIME(PS) = 1.094 TEMP(K) = 314.04 PRESS = 0.0 Etot = -10626.5098 EKtot = 2858.5411 EPtot = -13485.0509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.6373 EELEC = -15388.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.5256 Ewald error estimate: 0.3944E-01 ------------------------------------------------------------------------------ NSTEP = 548 TIME(PS) = 1.096 TEMP(K) = 316.29 PRESS = 0.0 Etot = -10626.6561 EKtot = 2878.9508 EPtot = -13505.6070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1958.7420 EELEC = -15398.9130 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4360 Ewald error estimate: 0.3932E-01 ------------------------------------------------------------------------------ NSTEP = 549 TIME(PS) = 1.098 TEMP(K) = 317.89 PRESS = 0.0 Etot = -10624.2737 EKtot = 2893.5659 EPtot = -13517.8396 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.4258 EELEC = -15402.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2455 Ewald error estimate: 0.3936E-01 ------------------------------------------------------------------------------ NSTEP = 550 TIME(PS) = 1.100 TEMP(K) = 318.25 PRESS = 0.0 Etot = -10623.1028 EKtot = 2896.8299 EPtot = -13519.9327 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.1827 EELEC = -15395.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.6038 Ewald error estimate: 0.3947E-01 ------------------------------------------------------------------------------ NSTEP = 551 TIME(PS) = 1.102 TEMP(K) = 316.60 PRESS = 0.0 Etot = -10628.7667 EKtot = 2881.8386 EPtot = -13510.6052 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.3825 EELEC = -15379.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.3236 Ewald error estimate: 0.3969E-01 ------------------------------------------------------------------------------ NSTEP = 552 TIME(PS) = 1.104 TEMP(K) = 314.79 PRESS = 0.0 Etot = -10630.4242 EKtot = 2865.3321 EPtot = -13495.7562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.5701 EELEC = -15360.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.4269 Ewald error estimate: 0.3988E-01 ------------------------------------------------------------------------------ NSTEP = 553 TIME(PS) = 1.106 TEMP(K) = 313.80 PRESS = 0.0 Etot = -10626.2336 EKtot = 2856.3188 EPtot = -13482.5524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1926.7047 EELEC = -15344.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9101 Ewald error estimate: 0.4014E-01 ------------------------------------------------------------------------------ NSTEP = 554 TIME(PS) = 1.108 TEMP(K) = 313.43 PRESS = 0.0 Etot = -10622.9157 EKtot = 2852.9584 EPtot = -13475.8741 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.3295 EELEC = -15334.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4348 Ewald error estimate: 0.4032E-01 ------------------------------------------------------------------------------ NSTEP = 555 TIME(PS) = 1.110 TEMP(K) = 313.42 PRESS = 0.0 Etot = -10622.2798 EKtot = 2852.8958 EPtot = -13475.1756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.7067 EELEC = -15333.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.6640 Ewald error estimate: 0.4038E-01 ------------------------------------------------------------------------------ NSTEP = 556 TIME(PS) = 1.112 TEMP(K) = 313.62 PRESS = 0.0 Etot = -10623.4262 EKtot = 2854.6997 EPtot = -13478.1259 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.2467 EELEC = -15338.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5416 Ewald error estimate: 0.4028E-01 ------------------------------------------------------------------------------ NSTEP = 557 TIME(PS) = 1.114 TEMP(K) = 314.19 PRESS = 0.0 Etot = -10620.3941 EKtot = 2859.8511 EPtot = -13480.2452 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.7264 EELEC = -15345.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2044 Ewald error estimate: 0.4012E-01 ------------------------------------------------------------------------------ NSTEP = 558 TIME(PS) = 1.116 TEMP(K) = 314.56 PRESS = 0.0 Etot = -10618.2373 EKtot = 2863.2611 EPtot = -13481.4984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.5031 EELEC = -15351.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.8565 Ewald error estimate: 0.3986E-01 ------------------------------------------------------------------------------ NSTEP = 559 TIME(PS) = 1.118 TEMP(K) = 314.69 PRESS = 0.0 Etot = -10616.9069 EKtot = 2864.3683 EPtot = -13481.2752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.3484 EELEC = -15352.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6290 Ewald error estimate: 0.3964E-01 ------------------------------------------------------------------------------ NSTEP = 560 TIME(PS) = 1.120 TEMP(K) = 314.76 PRESS = 0.0 Etot = -10613.0361 EKtot = 2865.0237 EPtot = -13478.0598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.5482 EELEC = -15351.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.9638 Ewald error estimate: 0.3964E-01 ------------------------------------------------------------------------------ NSTEP = 561 TIME(PS) = 1.122 TEMP(K) = 314.13 PRESS = 0.0 Etot = -10613.7644 EKtot = 2859.3124 EPtot = -13473.0767 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.9699 EELEC = -15348.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6692 Ewald error estimate: 0.3965E-01 ------------------------------------------------------------------------------ NSTEP = 562 TIME(PS) = 1.124 TEMP(K) = 313.27 PRESS = 0.0 Etot = -10616.7483 EKtot = 2851.4912 EPtot = -13468.2395 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.4509 EELEC = -15344.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9900 Ewald error estimate: 0.3960E-01 ------------------------------------------------------------------------------ NSTEP = 563 TIME(PS) = 1.126 TEMP(K) = 313.22 PRESS = 0.0 Etot = -10614.3953 EKtot = 2851.0255 EPtot = -13465.4208 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.1112 EELEC = -15342.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1742 Ewald error estimate: 0.3945E-01 ------------------------------------------------------------------------------ NSTEP = 564 TIME(PS) = 1.128 TEMP(K) = 313.58 PRESS = 0.0 Etot = -10611.9481 EKtot = 2854.2776 EPtot = -13466.2258 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.1421 EELEC = -15341.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1302 Ewald error estimate: 0.3933E-01 ------------------------------------------------------------------------------ NSTEP = 565 TIME(PS) = 1.130 TEMP(K) = 313.75 PRESS = 0.0 Etot = -10611.1950 EKtot = 2855.8355 EPtot = -13467.0305 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.4939 EELEC = -15340.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.6842 Ewald error estimate: 0.3930E-01 ------------------------------------------------------------------------------ NSTEP = 566 TIME(PS) = 1.132 TEMP(K) = 313.73 PRESS = 0.0 Etot = -10614.3683 EKtot = 2855.6956 EPtot = -13470.0639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.5219 EELEC = -15340.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6826 Ewald error estimate: 0.3938E-01 ------------------------------------------------------------------------------ NSTEP = 567 TIME(PS) = 1.134 TEMP(K) = 313.89 PRESS = 0.0 Etot = -10617.1231 EKtot = 2857.1668 EPtot = -13474.2899 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.2161 EELEC = -15341.5321 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9739 Ewald error estimate: 0.3931E-01 ------------------------------------------------------------------------------ NSTEP = 568 TIME(PS) = 1.136 TEMP(K) = 313.86 PRESS = 0.0 Etot = -10620.2728 EKtot = 2856.8302 EPtot = -13477.1030 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.4192 EELEC = -15340.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4685 Ewald error estimate: 0.3940E-01 ------------------------------------------------------------------------------ NSTEP = 569 TIME(PS) = 1.138 TEMP(K) = 313.43 PRESS = 0.0 Etot = -10623.4662 EKtot = 2852.9039 EPtot = -13476.3701 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1926.3601 EELEC = -15336.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4829 Ewald error estimate: 0.3946E-01 ------------------------------------------------------------------------------ NSTEP = 570 TIME(PS) = 1.140 TEMP(K) = 312.79 PRESS = 0.0 Etot = -10625.6758 EKtot = 2847.1306 EPtot = -13472.8064 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.3049 EELEC = -15328.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4529 Ewald error estimate: 0.3964E-01 ------------------------------------------------------------------------------ NSTEP = 571 TIME(PS) = 1.142 TEMP(K) = 312.17 PRESS = 0.0 Etot = -10626.6705 EKtot = 2841.4774 EPtot = -13468.1479 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.9836 EELEC = -15318.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3232 Ewald error estimate: 0.3981E-01 ------------------------------------------------------------------------------ NSTEP = 572 TIME(PS) = 1.144 TEMP(K) = 311.28 PRESS = 0.0 Etot = -10629.6158 EKtot = 2833.4183 EPtot = -13463.0341 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1917.1606 EELEC = -15308.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.9066 Ewald error estimate: 0.3999E-01 ------------------------------------------------------------------------------ NSTEP = 573 TIME(PS) = 1.146 TEMP(K) = 309.90 PRESS = 0.0 Etot = -10636.5149 EKtot = 2820.7935 EPtot = -13457.3084 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.3875 EELEC = -15299.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.5698 Ewald error estimate: 0.4001E-01 ------------------------------------------------------------------------------ NSTEP = 574 TIME(PS) = 1.148 TEMP(K) = 308.63 PRESS = 0.0 Etot = -10640.8088 EKtot = 2809.2128 EPtot = -13450.0217 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.8843 EELEC = -15292.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.6591 Ewald error estimate: 0.4010E-01 ------------------------------------------------------------------------------ NSTEP = 575 TIME(PS) = 1.150 TEMP(K) = 307.87 PRESS = 0.0 Etot = -10642.7498 EKtot = 2802.2989 EPtot = -13445.0487 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.8622 EELEC = -15288.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.0868 Ewald error estimate: 0.4002E-01 ------------------------------------------------------------------------------ NSTEP = 576 TIME(PS) = 1.152 TEMP(K) = 307.60 PRESS = 0.0 Etot = -10645.0345 EKtot = 2799.9174 EPtot = -13444.9519 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.2148 EELEC = -15289.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.4741 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 577 TIME(PS) = 1.154 TEMP(K) = 307.90 PRESS = 0.0 Etot = -10646.2391 EKtot = 2802.5897 EPtot = -13448.8288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.2554 EELEC = -15295.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -75.3799 Ewald error estimate: 0.3953E-01 ------------------------------------------------------------------------------ NSTEP = 578 TIME(PS) = 1.156 TEMP(K) = 308.33 PRESS = 0.0 Etot = -10647.3082 EKtot = 2806.5597 EPtot = -13453.8679 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.5541 EELEC = -15305.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -76.2622 Ewald error estimate: 0.3918E-01 ------------------------------------------------------------------------------ NSTEP = 579 TIME(PS) = 1.158 TEMP(K) = 308.69 PRESS = 0.0 Etot = -10647.9343 EKtot = 2809.7924 EPtot = -13457.7267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.4702 EELEC = -15315.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -75.7072 Ewald error estimate: 0.3896E-01 ------------------------------------------------------------------------------ NSTEP = 580 TIME(PS) = 1.160 TEMP(K) = 308.98 PRESS = 0.0 Etot = -10646.5066 EKtot = 2812.4380 EPtot = -13458.9446 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.8053 EELEC = -15324.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -74.2222 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 581 TIME(PS) = 1.162 TEMP(K) = 308.97 PRESS = 0.0 Etot = -10645.5830 EKtot = 2812.3634 EPtot = -13457.9464 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.0284 EELEC = -15330.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.8610 Ewald error estimate: 0.3876E-01 ------------------------------------------------------------------------------ NSTEP = 582 TIME(PS) = 1.164 TEMP(K) = 308.55 PRESS = 0.0 Etot = -10647.0568 EKtot = 2808.4978 EPtot = -13455.5546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.9486 EELEC = -15332.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -75.0304 Ewald error estimate: 0.3884E-01 ------------------------------------------------------------------------------ NSTEP = 583 TIME(PS) = 1.166 TEMP(K) = 307.90 PRESS = 0.0 Etot = -10648.6362 EKtot = 2802.6047 EPtot = -13451.2408 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.2305 EELEC = -15332.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -76.2275 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 584 TIME(PS) = 1.168 TEMP(K) = 307.61 PRESS = 0.0 Etot = -10644.1028 EKtot = 2800.0084 EPtot = -13444.1112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.1615 EELEC = -15330.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -75.9322 Ewald error estimate: 0.3933E-01 ------------------------------------------------------------------------------ NSTEP = 585 TIME(PS) = 1.170 TEMP(K) = 307.37 PRESS = 0.0 Etot = -10637.2687 EKtot = 2797.7695 EPtot = -13435.0382 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.1464 EELEC = -15327.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.7960 Ewald error estimate: 0.3963E-01 ------------------------------------------------------------------------------ NSTEP = 586 TIME(PS) = 1.172 TEMP(K) = 306.87 PRESS = 0.0 Etot = -10632.7328 EKtot = 2793.2218 EPtot = -13425.9546 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.0450 EELEC = -15323.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.3384 Ewald error estimate: 0.3998E-01 ------------------------------------------------------------------------------ NSTEP = 587 TIME(PS) = 1.174 TEMP(K) = 306.13 PRESS = 0.0 Etot = -10631.9515 EKtot = 2786.4594 EPtot = -13418.4109 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1971.2056 EELEC = -15320.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4653 Ewald error estimate: 0.4024E-01 ------------------------------------------------------------------------------ NSTEP = 588 TIME(PS) = 1.176 TEMP(K) = 305.53 PRESS = 0.0 Etot = -10632.8412 EKtot = 2781.0766 EPtot = -13413.9178 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.0725 EELEC = -15317.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4590 Ewald error estimate: 0.4043E-01 ------------------------------------------------------------------------------ NSTEP = 589 TIME(PS) = 1.178 TEMP(K) = 305.99 PRESS = 0.0 Etot = -10626.3230 EKtot = 2785.2478 EPtot = -13411.5708 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1974.6760 EELEC = -15315.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.7104 Ewald error estimate: 0.4065E-01 ------------------------------------------------------------------------------ NSTEP = 590 TIME(PS) = 1.180 TEMP(K) = 306.32 PRESS = 0.0 Etot = -10621.9224 EKtot = 2788.2712 EPtot = -13410.1936 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.5616 EELEC = -15314.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.0833 Ewald error estimate: 0.4061E-01 ------------------------------------------------------------------------------ NSTEP = 591 TIME(PS) = 1.182 TEMP(K) = 305.95 PRESS = 0.0 Etot = -10622.9603 EKtot = 2784.9002 EPtot = -13407.8605 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.8336 EELEC = -15314.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.8724 Ewald error estimate: 0.4042E-01 ------------------------------------------------------------------------------ NSTEP = 592 TIME(PS) = 1.184 TEMP(K) = 305.61 PRESS = 0.0 Etot = -10622.6824 EKtot = 2781.7237 EPtot = -13404.4061 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1981.1819 EELEC = -15315.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9397 Ewald error estimate: 0.4030E-01 ------------------------------------------------------------------------------ NSTEP = 593 TIME(PS) = 1.186 TEMP(K) = 305.59 PRESS = 0.0 Etot = -10620.2266 EKtot = 2781.5991 EPtot = -13401.8257 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.3284 EELEC = -15317.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.8395 Ewald error estimate: 0.4016E-01 ------------------------------------------------------------------------------ NSTEP = 594 TIME(PS) = 1.188 TEMP(K) = 305.48 PRESS = 0.0 Etot = -10621.2370 EKtot = 2780.5804 EPtot = -13401.8174 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.2391 EELEC = -15318.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.7284 Ewald error estimate: 0.4000E-01 ------------------------------------------------------------------------------ NSTEP = 595 TIME(PS) = 1.190 TEMP(K) = 305.31 PRESS = 0.0 Etot = -10624.7872 EKtot = 2779.0445 EPtot = -13403.8317 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.0491 EELEC = -15318.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0362 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 596 TIME(PS) = 1.192 TEMP(K) = 305.69 PRESS = 0.0 Etot = -10622.1617 EKtot = 2782.4752 EPtot = -13404.6369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1982.7515 EELEC = -15318.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0398 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 597 TIME(PS) = 1.194 TEMP(K) = 306.17 PRESS = 0.0 Etot = -10618.5128 EKtot = 2786.8904 EPtot = -13405.4033 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1979.9508 EELEC = -15317.2760 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.0780 Ewald error estimate: 0.3985E-01 ------------------------------------------------------------------------------ NSTEP = 598 TIME(PS) = 1.196 TEMP(K) = 306.62 PRESS = 0.0 Etot = -10616.7509 EKtot = 2790.9158 EPtot = -13407.6667 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.6420 EELEC = -15315.5500 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.7588 Ewald error estimate: 0.3994E-01 ------------------------------------------------------------------------------ NSTEP = 599 TIME(PS) = 1.198 TEMP(K) = 307.95 PRESS = 0.0 Etot = -10611.3322 EKtot = 2803.0226 EPtot = -13414.3548 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1969.8845 EELEC = -15314.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4329 Ewald error estimate: 0.4003E-01 ------------------------------------------------------------------------------ NSTEP = 600 TIME(PS) = 1.200 TEMP(K) = 309.64 PRESS = 0.0 Etot = -10604.7111 EKtot = 2818.4762 EPtot = -13423.1873 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.2702 EELEC = -15314.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.6839 Ewald error estimate: 0.4007E-01 ------------------------------------------------------------------------------ NSTEP = 601 TIME(PS) = 1.202 TEMP(K) = 310.74 PRESS = 0.0 Etot = -10603.5438 EKtot = 2828.4755 EPtot = -13432.0193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1956.0115 EELEC = -15315.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.2887 Ewald error estimate: 0.4012E-01 ------------------------------------------------------------------------------ NSTEP = 602 TIME(PS) = 1.204 TEMP(K) = 311.59 PRESS = 0.0 Etot = -10602.6773 EKtot = 2836.2202 EPtot = -13438.8975 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.2482 EELEC = -15316.1120 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.0337 Ewald error estimate: 0.4008E-01 ------------------------------------------------------------------------------ NSTEP = 603 TIME(PS) = 1.206 TEMP(K) = 312.65 PRESS = 0.0 Etot = -10597.9901 EKtot = 2845.8740 EPtot = -13443.8641 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.0825 EELEC = -15313.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.1655 Ewald error estimate: 0.4008E-01 ------------------------------------------------------------------------------ NSTEP = 604 TIME(PS) = 1.208 TEMP(K) = 313.47 PRESS = 0.0 Etot = -10592.7904 EKtot = 2853.3037 EPtot = -13446.0940 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.3069 EELEC = -15307.6451 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.7558 Ewald error estimate: 0.3994E-01 ------------------------------------------------------------------------------ NSTEP = 605 TIME(PS) = 1.210 TEMP(K) = 313.70 PRESS = 0.0 Etot = -10588.6016 EKtot = 2855.4148 EPtot = -13444.0163 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.3142 EELEC = -15298.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.1348 Ewald error estimate: 0.3984E-01 ------------------------------------------------------------------------------ NSTEP = 606 TIME(PS) = 1.212 TEMP(K) = 313.18 PRESS = 0.0 Etot = -10586.4521 EKtot = 2850.6920 EPtot = -13437.1441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.4910 EELEC = -15285.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.3452 Ewald error estimate: 0.3985E-01 ------------------------------------------------------------------------------ NSTEP = 607 TIME(PS) = 1.214 TEMP(K) = 312.37 PRESS = 0.0 Etot = -10585.0029 EKtot = 2843.3347 EPtot = -13428.3375 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.6452 EELEC = -15271.2514 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.7313 Ewald error estimate: 0.3983E-01 ------------------------------------------------------------------------------ NSTEP = 608 TIME(PS) = 1.216 TEMP(K) = 311.70 PRESS = 0.0 Etot = -10582.6614 EKtot = 2837.2299 EPtot = -13419.8912 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.5901 EELEC = -15258.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.3150 Ewald error estimate: 0.3964E-01 ------------------------------------------------------------------------------ NSTEP = 609 TIME(PS) = 1.218 TEMP(K) = 311.28 PRESS = 0.0 Etot = -10580.8341 EKtot = 2833.3999 EPtot = -13414.2340 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1907.0919 EELEC = -15249.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.0893 Ewald error estimate: 0.3952E-01 ------------------------------------------------------------------------------ NSTEP = 610 TIME(PS) = 1.220 TEMP(K) = 310.82 PRESS = 0.0 Etot = -10583.0309 EKtot = 2829.2222 EPtot = -13412.2531 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.2522 EELEC = -15245.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.6386 Ewald error estimate: 0.3941E-01 ------------------------------------------------------------------------------ NSTEP = 611 TIME(PS) = 1.222 TEMP(K) = 310.98 PRESS = 0.0 Etot = -10586.4011 EKtot = 2830.6380 EPtot = -13417.0391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.1223 EELEC = -15249.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3173 Ewald error estimate: 0.3926E-01 ------------------------------------------------------------------------------ NSTEP = 612 TIME(PS) = 1.224 TEMP(K) = 312.40 PRESS = 0.0 Etot = -10587.9250 EKtot = 2843.5983 EPtot = -13431.5232 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1900.4021 EELEC = -15262.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9241 Ewald error estimate: 0.3907E-01 ------------------------------------------------------------------------------ NSTEP = 613 TIME(PS) = 1.226 TEMP(K) = 314.42 PRESS = 0.0 Etot = -10588.6681 EKtot = 2861.9721 EPtot = -13450.6402 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.0903 EELEC = -15278.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.3762 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 614 TIME(PS) = 1.228 TEMP(K) = 316.07 PRESS = 0.0 Etot = -10591.7403 EKtot = 2876.9998 EPtot = -13468.7401 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1898.8015 EELEC = -15296.0239 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.5178 Ewald error estimate: 0.3868E-01 ------------------------------------------------------------------------------ NSTEP = 615 TIME(PS) = 1.230 TEMP(K) = 316.98 PRESS = 0.0 Etot = -10596.0328 EKtot = 2885.2280 EPtot = -13481.2608 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.6205 EELEC = -15310.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.8842 Ewald error estimate: 0.3849E-01 ------------------------------------------------------------------------------ NSTEP = 616 TIME(PS) = 1.232 TEMP(K) = 317.65 PRESS = 0.0 Etot = -10597.1010 EKtot = 2891.3918 EPtot = -13488.4928 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1900.9930 EELEC = -15320.8402 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6455 Ewald error estimate: 0.3848E-01 ------------------------------------------------------------------------------ NSTEP = 617 TIME(PS) = 1.234 TEMP(K) = 317.86 PRESS = 0.0 Etot = -10598.4864 EKtot = 2893.2534 EPtot = -13491.7398 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.5117 EELEC = -15325.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0838 Ewald error estimate: 0.3859E-01 ------------------------------------------------------------------------------ NSTEP = 618 TIME(PS) = 1.236 TEMP(K) = 317.37 PRESS = 0.0 Etot = -10603.2509 EKtot = 2888.8261 EPtot = -13492.0770 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1904.2881 EELEC = -15325.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.3829 Ewald error estimate: 0.3870E-01 ------------------------------------------------------------------------------ NSTEP = 619 TIME(PS) = 1.238 TEMP(K) = 316.58 PRESS = 0.0 Etot = -10606.3512 EKtot = 2881.6391 EPtot = -13487.9904 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.2303 EELEC = -15324.2876 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9331 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 620 TIME(PS) = 1.240 TEMP(K) = 315.90 PRESS = 0.0 Etot = -10607.0689 EKtot = 2875.4670 EPtot = -13482.5359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.3126 EELEC = -15322.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6028 Ewald error estimate: 0.3900E-01 ------------------------------------------------------------------------------ NSTEP = 621 TIME(PS) = 1.242 TEMP(K) = 315.86 PRESS = 0.0 Etot = -10603.9376 EKtot = 2875.0616 EPtot = -13478.9992 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.6557 EELEC = -15320.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.9558 Ewald error estimate: 0.3901E-01 ------------------------------------------------------------------------------ NSTEP = 622 TIME(PS) = 1.244 TEMP(K) = 315.90 PRESS = 0.0 Etot = -10602.7231 EKtot = 2875.3886 EPtot = -13478.1117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.1230 EELEC = -15320.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.6646 Ewald error estimate: 0.3897E-01 ------------------------------------------------------------------------------ NSTEP = 623 TIME(PS) = 1.246 TEMP(K) = 315.62 PRESS = 0.0 Etot = -10605.2144 EKtot = 2872.8832 EPtot = -13478.0976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.0685 EELEC = -15321.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9443 Ewald error estimate: 0.3893E-01 ------------------------------------------------------------------------------ NSTEP = 624 TIME(PS) = 1.248 TEMP(K) = 315.74 PRESS = 0.0 Etot = -10604.8866 EKtot = 2874.0113 EPtot = -13478.8980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.8965 EELEC = -15322.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.3785 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 625 TIME(PS) = 1.250 TEMP(K) = 316.32 PRESS = 0.0 Etot = -10601.4216 EKtot = 2879.2345 EPtot = -13480.6560 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.5159 EELEC = -15323.0309 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1411 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 626 TIME(PS) = 1.252 TEMP(K) = 316.87 PRESS = 0.0 Etot = -10596.7509 EKtot = 2884.2365 EPtot = -13480.9874 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.2253 EELEC = -15321.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.5781 Ewald error estimate: 0.3887E-01 ------------------------------------------------------------------------------ NSTEP = 627 TIME(PS) = 1.254 TEMP(K) = 316.73 PRESS = 0.0 Etot = -10594.1316 EKtot = 2882.9470 EPtot = -13477.0786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1909.6736 EELEC = -15316.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9082 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 628 TIME(PS) = 1.256 TEMP(K) = 315.97 PRESS = 0.0 Etot = -10592.9074 EKtot = 2876.0364 EPtot = -13468.9438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1911.0820 EELEC = -15310.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9332 Ewald error estimate: 0.3901E-01 ------------------------------------------------------------------------------ NSTEP = 629 TIME(PS) = 1.258 TEMP(K) = 314.83 PRESS = 0.0 Etot = -10593.2654 EKtot = 2865.7266 EPtot = -13458.9920 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1913.0864 EELEC = -15301.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.2123 Ewald error estimate: 0.3922E-01 ------------------------------------------------------------------------------ NSTEP = 630 TIME(PS) = 1.260 TEMP(K) = 313.57 PRESS = 0.0 Etot = -10596.1288 EKtot = 2854.2534 EPtot = -13450.3823 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.6849 EELEC = -15295.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.6299 Ewald error estimate: 0.3929E-01 ------------------------------------------------------------------------------ NSTEP = 631 TIME(PS) = 1.262 TEMP(K) = 312.64 PRESS = 0.0 Etot = -10599.1090 EKtot = 2845.7206 EPtot = -13444.8296 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.4039 EELEC = -15292.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.9898 Ewald error estimate: 0.3923E-01 ------------------------------------------------------------------------------ NSTEP = 632 TIME(PS) = 1.264 TEMP(K) = 311.60 PRESS = 0.0 Etot = -10602.7935 EKtot = 2836.2500 EPtot = -13439.0435 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1920.9371 EELEC = -15289.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.2660 Ewald error estimate: 0.3925E-01 ------------------------------------------------------------------------------ NSTEP = 633 TIME(PS) = 1.266 TEMP(K) = 310.85 PRESS = 0.0 Etot = -10602.1819 EKtot = 2829.4820 EPtot = -13431.6639 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.8767 EELEC = -15286.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.2374 Ewald error estimate: 0.3936E-01 ------------------------------------------------------------------------------ NSTEP = 634 TIME(PS) = 1.268 TEMP(K) = 310.63 PRESS = 0.0 Etot = -10597.4943 EKtot = 2827.4891 EPtot = -13424.9834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1926.9734 EELEC = -15282.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.3070 Ewald error estimate: 0.3947E-01 ------------------------------------------------------------------------------ NSTEP = 635 TIME(PS) = 1.270 TEMP(K) = 310.25 PRESS = 0.0 Etot = -10596.2489 EKtot = 2824.0327 EPtot = -13420.2816 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.8345 EELEC = -15279.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.8617 Ewald error estimate: 0.3957E-01 ------------------------------------------------------------------------------ NSTEP = 636 TIME(PS) = 1.272 TEMP(K) = 309.95 PRESS = 0.0 Etot = -10597.4058 EKtot = 2821.2680 EPtot = -13418.6738 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.9025 EELEC = -15279.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.5160 Ewald error estimate: 0.3977E-01 ------------------------------------------------------------------------------ NSTEP = 637 TIME(PS) = 1.274 TEMP(K) = 310.01 PRESS = 0.0 Etot = -10599.3821 EKtot = 2821.8305 EPtot = -13421.2126 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.5825 EELEC = -15284.8853 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.9099 Ewald error estimate: 0.3994E-01 ------------------------------------------------------------------------------ NSTEP = 638 TIME(PS) = 1.276 TEMP(K) = 310.66 PRESS = 0.0 Etot = -10600.1901 EKtot = 2827.6898 EPtot = -13427.8799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.8472 EELEC = -15296.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.7289 Ewald error estimate: 0.3988E-01 ------------------------------------------------------------------------------ NSTEP = 639 TIME(PS) = 1.278 TEMP(K) = 311.47 PRESS = 0.0 Etot = -10602.8773 EKtot = 2835.1197 EPtot = -13437.9970 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1946.1917 EELEC = -15314.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.6403 Ewald error estimate: 0.3974E-01 ------------------------------------------------------------------------------ NSTEP = 640 TIME(PS) = 1.280 TEMP(K) = 312.45 PRESS = 0.0 Etot = -10605.7647 EKtot = 2844.0400 EPtot = -13449.8047 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.1534 EELEC = -15333.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.1588 Ewald error estimate: 0.3958E-01 ------------------------------------------------------------------------------ NSTEP = 641 TIME(PS) = 1.282 TEMP(K) = 313.52 PRESS = 0.0 Etot = -10607.1394 EKtot = 2853.7450 EPtot = -13460.8844 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1957.5978 EELEC = -15350.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4931 Ewald error estimate: 0.3919E-01 ------------------------------------------------------------------------------ NSTEP = 642 TIME(PS) = 1.284 TEMP(K) = 313.99 PRESS = 0.0 Etot = -10608.8010 EKtot = 2858.0588 EPtot = -13466.8598 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.5978 EELEC = -15362.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3192 Ewald error estimate: 0.3901E-01 ------------------------------------------------------------------------------ NSTEP = 643 TIME(PS) = 1.286 TEMP(K) = 313.66 PRESS = 0.0 Etot = -10610.7003 EKtot = 2854.9952 EPtot = -13465.6955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.8669 EELEC = -15366.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.9756 Ewald error estimate: 0.3892E-01 ------------------------------------------------------------------------------ NSTEP = 644 TIME(PS) = 1.288 TEMP(K) = 312.78 PRESS = 0.0 Etot = -10612.3786 EKtot = 2847.0076 EPtot = -13459.3861 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1970.5619 EELEC = -15365.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.8276 Ewald error estimate: 0.3886E-01 ------------------------------------------------------------------------------ NSTEP = 645 TIME(PS) = 1.290 TEMP(K) = 311.52 PRESS = 0.0 Etot = -10612.9506 EKtot = 2835.5387 EPtot = -13448.4893 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.6892 EELEC = -15359.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0611 Ewald error estimate: 0.3892E-01 ------------------------------------------------------------------------------ NSTEP = 646 TIME(PS) = 1.292 TEMP(K) = 309.99 PRESS = 0.0 Etot = -10615.0562 EKtot = 2821.5946 EPtot = -13436.6508 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.1459 EELEC = -15351.5428 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2539 Ewald error estimate: 0.3907E-01 ------------------------------------------------------------------------------ NSTEP = 647 TIME(PS) = 1.294 TEMP(K) = 308.76 PRESS = 0.0 Etot = -10616.5955 EKtot = 2810.4640 EPtot = -13427.0595 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1978.1794 EELEC = -15345.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3351 Ewald error estimate: 0.3934E-01 ------------------------------------------------------------------------------ NSTEP = 648 TIME(PS) = 1.296 TEMP(K) = 308.05 PRESS = 0.0 Etot = -10618.7037 EKtot = 2804.0052 EPtot = -13422.7089 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.0303 EELEC = -15344.1999 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.5393 Ewald error estimate: 0.3950E-01 ------------------------------------------------------------------------------ NSTEP = 649 TIME(PS) = 1.298 TEMP(K) = 307.92 PRESS = 0.0 Etot = -10621.7609 EKtot = 2802.8201 EPtot = -13424.5810 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1981.8759 EELEC = -15348.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.4233 Ewald error estimate: 0.3948E-01 ------------------------------------------------------------------------------ NSTEP = 650 TIME(PS) = 1.300 TEMP(K) = 308.37 PRESS = 0.0 Etot = -10624.3726 EKtot = 2806.8975 EPtot = -13431.2702 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.8187 EELEC = -15357.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8522 Ewald error estimate: 0.3942E-01 ------------------------------------------------------------------------------ NSTEP = 651 TIME(PS) = 1.302 TEMP(K) = 309.27 PRESS = 0.0 Etot = -10625.2916 EKtot = 2815.0944 EPtot = -13440.3860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.1517 EELEC = -15369.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.5963 Ewald error estimate: 0.3921E-01 ------------------------------------------------------------------------------ NSTEP = 652 TIME(PS) = 1.304 TEMP(K) = 311.07 PRESS = 0.0 Etot = -10622.8673 EKtot = 2831.4889 EPtot = -13454.3562 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.4946 EELEC = -15386.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.5284 Ewald error estimate: 0.3907E-01 ------------------------------------------------------------------------------ NSTEP = 653 TIME(PS) = 1.306 TEMP(K) = 313.39 PRESS = 0.0 Etot = -10618.5903 EKtot = 2852.6229 EPtot = -13471.2133 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1990.7680 EELEC = -15404.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8404 Ewald error estimate: 0.3895E-01 ------------------------------------------------------------------------------ NSTEP = 654 TIME(PS) = 1.308 TEMP(K) = 315.08 PRESS = 0.0 Etot = -10620.1762 EKtot = 2867.9934 EPtot = -13488.1696 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.1260 EELEC = -15421.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2675 Ewald error estimate: 0.3890E-01 ------------------------------------------------------------------------------ NSTEP = 655 TIME(PS) = 1.310 TEMP(K) = 316.13 PRESS = 0.0 Etot = -10622.0535 EKtot = 2877.5221 EPtot = -13499.5756 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.6512 EELEC = -15434.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2000 Ewald error estimate: 0.3885E-01 ------------------------------------------------------------------------------ NSTEP = 656 TIME(PS) = 1.312 TEMP(K) = 316.53 PRESS = 0.0 Etot = -10623.3395 EKtot = 2881.2045 EPtot = -13504.5440 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1998.4014 EELEC = -15440.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1229 Ewald error estimate: 0.3883E-01 ------------------------------------------------------------------------------ NSTEP = 657 TIME(PS) = 1.314 TEMP(K) = 315.79 PRESS = 0.0 Etot = -10626.1333 EKtot = 2874.4104 EPtot = -13500.5438 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2001.6479 EELEC = -15439.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.8705 Ewald error estimate: 0.3895E-01 ------------------------------------------------------------------------------ NSTEP = 658 TIME(PS) = 1.316 TEMP(K) = 314.33 PRESS = 0.0 Etot = -10627.4138 EKtot = 2861.1650 EPtot = -13488.5787 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2005.2957 EELEC = -15430.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7863 Ewald error estimate: 0.3915E-01 ------------------------------------------------------------------------------ NSTEP = 659 TIME(PS) = 1.318 TEMP(K) = 312.37 PRESS = 0.0 Etot = -10626.9332 EKtot = 2843.3081 EPtot = -13470.2413 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.5679 EELEC = -15415.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1335 Ewald error estimate: 0.3949E-01 ------------------------------------------------------------------------------ NSTEP = 660 TIME(PS) = 1.320 TEMP(K) = 310.16 PRESS = 0.0 Etot = -10626.2321 EKtot = 2823.2220 EPtot = -13449.4540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.7594 EELEC = -15400.2519 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9615 Ewald error estimate: 0.3965E-01 ------------------------------------------------------------------------------ NSTEP = 661 TIME(PS) = 1.322 TEMP(K) = 308.34 PRESS = 0.0 Etot = -10624.5956 EKtot = 2806.5733 EPtot = -13431.1689 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2017.7203 EELEC = -15387.0972 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7920 Ewald error estimate: 0.3983E-01 ------------------------------------------------------------------------------ NSTEP = 662 TIME(PS) = 1.324 TEMP(K) = 307.14 PRESS = 0.0 Etot = -10624.3050 EKtot = 2795.7136 EPtot = -13420.0186 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.7283 EELEC = -15378.9909 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.7560 Ewald error estimate: 0.3960E-01 ------------------------------------------------------------------------------ NSTEP = 663 TIME(PS) = 1.326 TEMP(K) = 306.54 PRESS = 0.0 Etot = -10626.5280 EKtot = 2790.2471 EPtot = -13416.7751 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2022.4065 EELEC = -15376.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9167 Ewald error estimate: 0.3950E-01 ------------------------------------------------------------------------------ NSTEP = 664 TIME(PS) = 1.328 TEMP(K) = 306.73 PRESS = 0.0 Etot = -10626.5494 EKtot = 2792.0033 EPtot = -13418.5527 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2022.6174 EELEC = -15376.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1865 Ewald error estimate: 0.3944E-01 ------------------------------------------------------------------------------ NSTEP = 665 TIME(PS) = 1.330 TEMP(K) = 307.50 PRESS = 0.0 Etot = -10623.2716 EKtot = 2798.9258 EPtot = -13422.1974 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2021.5713 EELEC = -15379.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.2382 Ewald error estimate: 0.3928E-01 ------------------------------------------------------------------------------ NSTEP = 666 TIME(PS) = 1.332 TEMP(K) = 308.18 PRESS = 0.0 Etot = -10619.9964 EKtot = 2805.1246 EPtot = -13425.1210 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2019.3318 EELEC = -15380.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5530 Ewald error estimate: 0.3914E-01 ------------------------------------------------------------------------------ NSTEP = 667 TIME(PS) = 1.334 TEMP(K) = 308.53 PRESS = 0.0 Etot = -10617.1512 EKtot = 2808.3409 EPtot = -13425.4921 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2016.5461 EELEC = -15379.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.5808 Ewald error estimate: 0.3920E-01 ------------------------------------------------------------------------------ NSTEP = 668 TIME(PS) = 1.336 TEMP(K) = 308.64 PRESS = 0.0 Etot = -10614.2261 EKtot = 2809.3419 EPtot = -13423.5680 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.0155 EELEC = -15375.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.1249 Ewald error estimate: 0.3924E-01 ------------------------------------------------------------------------------ NSTEP = 669 TIME(PS) = 1.338 TEMP(K) = 308.57 PRESS = 0.0 Etot = -10611.7151 EKtot = 2808.7510 EPtot = -13420.4661 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.1812 EELEC = -15370.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6650 Ewald error estimate: 0.3948E-01 ------------------------------------------------------------------------------ NSTEP = 670 TIME(PS) = 1.340 TEMP(K) = 308.57 PRESS = 0.0 Etot = -10611.1854 EKtot = 2808.7432 EPtot = -13419.9286 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2006.0878 EELEC = -15369.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.9773 Ewald error estimate: 0.3973E-01 ------------------------------------------------------------------------------ NSTEP = 671 TIME(PS) = 1.342 TEMP(K) = 309.07 PRESS = 0.0 Etot = -10610.0661 EKtot = 2813.2733 EPtot = -13423.3394 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2004.0273 EELEC = -15370.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.1104 Ewald error estimate: 0.3988E-01 ------------------------------------------------------------------------------ NSTEP = 672 TIME(PS) = 1.344 TEMP(K) = 309.84 PRESS = 0.0 Etot = -10609.2200 EKtot = 2820.2758 EPtot = -13429.4958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2003.5539 EELEC = -15375.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.9381 Ewald error estimate: 0.4002E-01 ------------------------------------------------------------------------------ NSTEP = 673 TIME(PS) = 1.346 TEMP(K) = 310.45 PRESS = 0.0 Etot = -10610.0350 EKtot = 2825.8103 EPtot = -13435.8453 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2004.3657 EELEC = -15383.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.1895 Ewald error estimate: 0.4004E-01 ------------------------------------------------------------------------------ NSTEP = 674 TIME(PS) = 1.348 TEMP(K) = 310.77 PRESS = 0.0 Etot = -10613.2998 EKtot = 2828.7756 EPtot = -13442.0753 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2006.1816 EELEC = -15392.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.6913 Ewald error estimate: 0.4002E-01 ------------------------------------------------------------------------------ NSTEP = 675 TIME(PS) = 1.350 TEMP(K) = 311.52 PRESS = 0.0 Etot = -10612.5895 EKtot = 2835.5932 EPtot = -13448.1827 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2008.7536 EELEC = -15401.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.2457 Ewald error estimate: 0.4001E-01 ------------------------------------------------------------------------------ NSTEP = 676 TIME(PS) = 1.352 TEMP(K) = 312.31 PRESS = 0.0 Etot = -10610.5024 EKtot = 2842.7419 EPtot = -13453.2443 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2011.7387 EELEC = -15408.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.4317 Ewald error estimate: 0.3997E-01 ------------------------------------------------------------------------------ NSTEP = 677 TIME(PS) = 1.354 TEMP(K) = 312.13 PRESS = 0.0 Etot = -10613.7476 EKtot = 2841.1246 EPtot = -13454.8723 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.7965 EELEC = -15411.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.9607 Ewald error estimate: 0.4006E-01 ------------------------------------------------------------------------------ NSTEP = 678 TIME(PS) = 1.356 TEMP(K) = 311.50 PRESS = 0.0 Etot = -10616.1657 EKtot = 2835.3413 EPtot = -13451.5070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2017.0274 EELEC = -15410.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.9219 Ewald error estimate: 0.4013E-01 ------------------------------------------------------------------------------ NSTEP = 679 TIME(PS) = 1.358 TEMP(K) = 310.55 PRESS = 0.0 Etot = -10619.5673 EKtot = 2826.7403 EPtot = -13446.3076 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2018.6138 EELEC = -15406.8493 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.0721 Ewald error estimate: 0.4050E-01 ------------------------------------------------------------------------------ NSTEP = 680 TIME(PS) = 1.360 TEMP(K) = 309.27 PRESS = 0.0 Etot = -10625.9423 EKtot = 2815.0657 EPtot = -13441.0081 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2019.9899 EELEC = -15402.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9627 Ewald error estimate: 0.4064E-01 ------------------------------------------------------------------------------ NSTEP = 681 TIME(PS) = 1.362 TEMP(K) = 308.33 PRESS = 0.0 Etot = -10629.0848 EKtot = 2806.5476 EPtot = -13435.6323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.5255 EELEC = -15396.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5560 Ewald error estimate: 0.4087E-01 ------------------------------------------------------------------------------ NSTEP = 682 TIME(PS) = 1.364 TEMP(K) = 307.96 PRESS = 0.0 Etot = -10627.8507 EKtot = 2803.1532 EPtot = -13431.0040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.8012 EELEC = -15392.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5049 Ewald error estimate: 0.4099E-01 ------------------------------------------------------------------------------ NSTEP = 683 TIME(PS) = 1.366 TEMP(K) = 307.95 PRESS = 0.0 Etot = -10625.8472 EKtot = 2803.0598 EPtot = -13428.9070 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.9085 EELEC = -15390.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0209 Ewald error estimate: 0.4092E-01 ------------------------------------------------------------------------------ NSTEP = 684 TIME(PS) = 1.368 TEMP(K) = 308.56 PRESS = 0.0 Etot = -10622.9723 EKtot = 2808.5818 EPtot = -13431.5541 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.5232 EELEC = -15392.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.9174 Ewald error estimate: 0.4076E-01 ------------------------------------------------------------------------------ NSTEP = 685 TIME(PS) = 1.370 TEMP(K) = 309.50 PRESS = 0.0 Etot = -10620.2181 EKtot = 2817.2082 EPtot = -13437.4263 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2019.3073 EELEC = -15395.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8097 Ewald error estimate: 0.4047E-01 ------------------------------------------------------------------------------ NSTEP = 686 TIME(PS) = 1.372 TEMP(K) = 310.11 PRESS = 0.0 Etot = -10617.9674 EKtot = 2822.7350 EPtot = -13440.7024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2017.7094 EELEC = -15398.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.8176 Ewald error estimate: 0.4026E-01 ------------------------------------------------------------------------------ NSTEP = 687 TIME(PS) = 1.374 TEMP(K) = 310.44 PRESS = 0.0 Etot = -10616.2692 EKtot = 2825.7106 EPtot = -13441.9798 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.0407 EELEC = -15399.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.8589 Ewald error estimate: 0.4014E-01 ------------------------------------------------------------------------------ NSTEP = 688 TIME(PS) = 1.376 TEMP(K) = 310.42 PRESS = 0.0 Etot = -10615.8703 EKtot = 2825.5806 EPtot = -13441.4509 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2012.3262 EELEC = -15397.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.4103 Ewald error estimate: 0.3994E-01 ------------------------------------------------------------------------------ NSTEP = 689 TIME(PS) = 1.378 TEMP(K) = 310.09 PRESS = 0.0 Etot = -10617.1119 EKtot = 2822.5477 EPtot = -13439.6596 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2009.1954 EELEC = -15392.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.0965 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 690 TIME(PS) = 1.380 TEMP(K) = 309.40 PRESS = 0.0 Etot = -10622.2457 EKtot = 2816.2527 EPtot = -13438.4984 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2005.6846 EELEC = -15387.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -56.7213 Ewald error estimate: 0.3982E-01 ------------------------------------------------------------------------------ NSTEP = 691 TIME(PS) = 1.382 TEMP(K) = 309.28 PRESS = 0.0 Etot = -10624.9504 EKtot = 2815.1451 EPtot = -13440.0955 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2001.1515 EELEC = -15383.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.3343 Ewald error estimate: 0.3983E-01 ------------------------------------------------------------------------------ NSTEP = 692 TIME(PS) = 1.384 TEMP(K) = 309.59 PRESS = 0.0 Etot = -10626.0398 EKtot = 2818.0206 EPtot = -13444.0604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.6415 EELEC = -15382.1794 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.5225 Ewald error estimate: 0.3970E-01 ------------------------------------------------------------------------------ NSTEP = 693 TIME(PS) = 1.386 TEMP(K) = 310.08 PRESS = 0.0 Etot = -10626.4920 EKtot = 2822.4450 EPtot = -13448.9369 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1989.2984 EELEC = -15379.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.2882 Ewald error estimate: 0.3960E-01 ------------------------------------------------------------------------------ NSTEP = 694 TIME(PS) = 1.388 TEMP(K) = 310.63 PRESS = 0.0 Etot = -10625.7566 EKtot = 2827.4794 EPtot = -13453.2359 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1982.3555 EELEC = -15375.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6364 Ewald error estimate: 0.3948E-01 ------------------------------------------------------------------------------ NSTEP = 695 TIME(PS) = 1.390 TEMP(K) = 310.60 PRESS = 0.0 Etot = -10628.1707 EKtot = 2827.2075 EPtot = -13455.3782 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1974.9341 EELEC = -15369.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7341 Ewald error estimate: 0.3948E-01 ------------------------------------------------------------------------------ NSTEP = 696 TIME(PS) = 1.392 TEMP(K) = 309.96 PRESS = 0.0 Etot = -10630.9794 EKtot = 2821.3993 EPtot = -13452.3788 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.8302 EELEC = -15359.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6728 Ewald error estimate: 0.3965E-01 ------------------------------------------------------------------------------ NSTEP = 697 TIME(PS) = 1.394 TEMP(K) = 309.62 PRESS = 0.0 Etot = -10628.5708 EKtot = 2818.3006 EPtot = -13446.8714 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1958.3176 EELEC = -15346.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.1880 Ewald error estimate: 0.3970E-01 ------------------------------------------------------------------------------ NSTEP = 698 TIME(PS) = 1.396 TEMP(K) = 309.59 PRESS = 0.0 Etot = -10622.7049 EKtot = 2818.0266 EPtot = -13440.7315 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.5775 EELEC = -15330.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.1621 Ewald error estimate: 0.3991E-01 ------------------------------------------------------------------------------ NSTEP = 699 TIME(PS) = 1.398 TEMP(K) = 309.14 PRESS = 0.0 Etot = -10623.6424 EKtot = 2813.9201 EPtot = -13437.5624 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.8881 EELEC = -15316.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3159 Ewald error estimate: 0.4019E-01 ------------------------------------------------------------------------------ NSTEP = 700 TIME(PS) = 1.400 TEMP(K) = 309.22 PRESS = 0.0 Etot = -10623.7067 EKtot = 2814.6498 EPtot = -13438.3565 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.2741 EELEC = -15307.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3140 Ewald error estimate: 0.4038E-01 ------------------------------------------------------------------------------ NSTEP = 701 TIME(PS) = 1.402 TEMP(K) = 310.42 PRESS = 0.0 Etot = -10619.2707 EKtot = 2825.5146 EPtot = -13444.7854 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.5459 EELEC = -15305.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9817 Ewald error estimate: 0.4045E-01 ------------------------------------------------------------------------------ NSTEP = 702 TIME(PS) = 1.404 TEMP(K) = 311.85 PRESS = 0.0 Etot = -10620.4125 EKtot = 2838.5315 EPtot = -13458.9441 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.7458 EELEC = -15309.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8585 Ewald error estimate: 0.4037E-01 ------------------------------------------------------------------------------ NSTEP = 703 TIME(PS) = 1.406 TEMP(K) = 313.84 PRESS = 0.0 Etot = -10619.6890 EKtot = 2856.7167 EPtot = -13476.4056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.5756 EELEC = -15318.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9180 Ewald error estimate: 0.4024E-01 ------------------------------------------------------------------------------ NSTEP = 704 TIME(PS) = 1.408 TEMP(K) = 315.52 PRESS = 0.0 Etot = -10619.1479 EKtot = 2871.9617 EPtot = -13491.1096 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.2840 EELEC = -15326.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0536 Ewald error estimate: 0.3999E-01 ------------------------------------------------------------------------------ NSTEP = 705 TIME(PS) = 1.410 TEMP(K) = 316.35 PRESS = 0.0 Etot = -10620.4755 EKtot = 2879.5515 EPtot = -13500.0270 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1892.3029 EELEC = -15330.2692 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0607 Ewald error estimate: 0.3974E-01 ------------------------------------------------------------------------------ NSTEP = 706 TIME(PS) = 1.412 TEMP(K) = 316.59 PRESS = 0.0 Etot = -10622.9054 EKtot = 2881.7091 EPtot = -13504.6145 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1886.3349 EELEC = -15329.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5763 Ewald error estimate: 0.3961E-01 ------------------------------------------------------------------------------ NSTEP = 707 TIME(PS) = 1.414 TEMP(K) = 316.46 PRESS = 0.0 Etot = -10625.7371 EKtot = 2880.5100 EPtot = -13506.2471 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.2599 EELEC = -15324.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9466 Ewald error estimate: 0.3973E-01 ------------------------------------------------------------------------------ NSTEP = 708 TIME(PS) = 1.416 TEMP(K) = 316.56 PRESS = 0.0 Etot = -10625.5895 EKtot = 2881.3944 EPtot = -13506.9839 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1877.0444 EELEC = -15319.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.8524 Ewald error estimate: 0.3978E-01 ------------------------------------------------------------------------------ NSTEP = 709 TIME(PS) = 1.418 TEMP(K) = 316.71 PRESS = 0.0 Etot = -10623.4427 EKtot = 2882.8005 EPtot = -13506.2433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.3046 EELEC = -15314.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.9682 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 710 TIME(PS) = 1.420 TEMP(K) = 316.90 PRESS = 0.0 Etot = -10622.4512 EKtot = 2884.4956 EPtot = -13506.9468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1869.9947 EELEC = -15312.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0918 Ewald error estimate: 0.3999E-01 ------------------------------------------------------------------------------ NSTEP = 711 TIME(PS) = 1.422 TEMP(K) = 317.41 PRESS = 0.0 Etot = -10623.3207 EKtot = 2889.1478 EPtot = -13512.4685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1867.3043 EELEC = -15314.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0119 Ewald error estimate: 0.3989E-01 ------------------------------------------------------------------------------ NSTEP = 712 TIME(PS) = 1.424 TEMP(K) = 318.22 PRESS = 0.0 Etot = -10624.8248 EKtot = 2896.5463 EPtot = -13521.3710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1865.7416 EELEC = -15319.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1185 Ewald error estimate: 0.3976E-01 ------------------------------------------------------------------------------ NSTEP = 713 TIME(PS) = 1.426 TEMP(K) = 318.86 PRESS = 0.0 Etot = -10625.7659 EKtot = 2902.3315 EPtot = -13528.0973 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1865.2985 EELEC = -15325.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.0526 Ewald error estimate: 0.3953E-01 ------------------------------------------------------------------------------ NSTEP = 714 TIME(PS) = 1.428 TEMP(K) = 319.17 PRESS = 0.0 Etot = -10623.2021 EKtot = 2905.2215 EPtot = -13528.4237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1865.4205 EELEC = -15326.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2699 Ewald error estimate: 0.3943E-01 ------------------------------------------------------------------------------ NSTEP = 715 TIME(PS) = 1.430 TEMP(K) = 318.63 PRESS = 0.0 Etot = -10622.2188 EKtot = 2900.3191 EPtot = -13522.5379 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1866.8087 EELEC = -15323.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1629 Ewald error estimate: 0.3940E-01 ------------------------------------------------------------------------------ NSTEP = 716 TIME(PS) = 1.432 TEMP(K) = 317.21 PRESS = 0.0 Etot = -10624.6734 EKtot = 2887.3721 EPtot = -13512.0455 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.3737 EELEC = -15314.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0686 Ewald error estimate: 0.3944E-01 ------------------------------------------------------------------------------ NSTEP = 717 TIME(PS) = 1.434 TEMP(K) = 315.70 PRESS = 0.0 Etot = -10626.5402 EKtot = 2873.5715 EPtot = -13500.1117 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1870.0170 EELEC = -15302.8164 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3124 Ewald error estimate: 0.3963E-01 ------------------------------------------------------------------------------ NSTEP = 718 TIME(PS) = 1.436 TEMP(K) = 314.22 PRESS = 0.0 Etot = -10626.7292 EKtot = 2860.1670 EPtot = -13486.8962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1871.5424 EELEC = -15289.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6755 Ewald error estimate: 0.4005E-01 ------------------------------------------------------------------------------ NSTEP = 719 TIME(PS) = 1.438 TEMP(K) = 312.80 PRESS = 0.0 Etot = -10626.6092 EKtot = 2847.2467 EPtot = -13473.8559 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.2060 EELEC = -15279.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.8037 Ewald error estimate: 0.4039E-01 ------------------------------------------------------------------------------ NSTEP = 720 TIME(PS) = 1.440 TEMP(K) = 311.90 PRESS = 0.0 Etot = -10624.2162 EKtot = 2839.0582 EPtot = -13463.2744 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1874.7038 EELEC = -15271.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.8803 Ewald error estimate: 0.4055E-01 ------------------------------------------------------------------------------ NSTEP = 721 TIME(PS) = 1.442 TEMP(K) = 311.60 PRESS = 0.0 Etot = -10621.5787 EKtot = 2836.3005 EPtot = -13457.8792 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1875.6772 EELEC = -15266.4013 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1552 Ewald error estimate: 0.4054E-01 ------------------------------------------------------------------------------ NSTEP = 722 TIME(PS) = 1.444 TEMP(K) = 311.57 PRESS = 0.0 Etot = -10620.1551 EKtot = 2836.0287 EPtot = -13456.1838 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1877.1581 EELEC = -15266.2924 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.0494 Ewald error estimate: 0.4044E-01 ------------------------------------------------------------------------------ NSTEP = 723 TIME(PS) = 1.446 TEMP(K) = 311.49 PRESS = 0.0 Etot = -10620.3678 EKtot = 2835.2769 EPtot = -13455.6447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1879.1301 EELEC = -15268.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0547 Ewald error estimate: 0.4031E-01 ------------------------------------------------------------------------------ NSTEP = 724 TIME(PS) = 1.448 TEMP(K) = 310.93 PRESS = 0.0 Etot = -10625.5205 EKtot = 2830.2127 EPtot = -13455.7333 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1881.2967 EELEC = -15271.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.4441 Ewald error estimate: 0.4022E-01 ------------------------------------------------------------------------------ NSTEP = 725 TIME(PS) = 1.450 TEMP(K) = 310.08 PRESS = 0.0 Etot = -10631.9564 EKtot = 2822.4338 EPtot = -13454.3903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1883.6114 EELEC = -15272.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.8964 Ewald error estimate: 0.4014E-01 ------------------------------------------------------------------------------ NSTEP = 726 TIME(PS) = 1.452 TEMP(K) = 309.44 PRESS = 0.0 Etot = -10632.9237 EKtot = 2816.5810 EPtot = -13449.5048 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1886.2157 EELEC = -15269.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2861 Ewald error estimate: 0.4012E-01 ------------------------------------------------------------------------------ NSTEP = 727 TIME(PS) = 1.454 TEMP(K) = 308.59 PRESS = 0.0 Etot = -10631.1593 EKtot = 2808.9164 EPtot = -13440.0757 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1888.8444 EELEC = -15263.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.7379 Ewald error estimate: 0.4032E-01 ------------------------------------------------------------------------------ NSTEP = 728 TIME(PS) = 1.456 TEMP(K) = 307.72 PRESS = 0.0 Etot = -10628.1111 EKtot = 2801.0059 EPtot = -13429.1170 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1891.2156 EELEC = -15255.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.4727 Ewald error estimate: 0.4059E-01 ------------------------------------------------------------------------------ NSTEP = 729 TIME(PS) = 1.458 TEMP(K) = 307.46 PRESS = 0.0 Etot = -10623.8569 EKtot = 2798.6298 EPtot = -13422.4867 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1892.5548 EELEC = -15249.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0570 Ewald error estimate: 0.4087E-01 ------------------------------------------------------------------------------ NSTEP = 730 TIME(PS) = 1.460 TEMP(K) = 307.51 PRESS = 0.0 Etot = -10622.6739 EKtot = 2799.1016 EPtot = -13421.7755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1892.5570 EELEC = -15246.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.6254 Ewald error estimate: 0.4093E-01 ------------------------------------------------------------------------------ NSTEP = 731 TIME(PS) = 1.462 TEMP(K) = 307.44 PRESS = 0.0 Etot = -10625.7910 EKtot = 2798.4131 EPtot = -13424.2040 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1891.0844 EELEC = -15246.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.1380 Ewald error estimate: 0.4075E-01 ------------------------------------------------------------------------------ NSTEP = 732 TIME(PS) = 1.464 TEMP(K) = 308.03 PRESS = 0.0 Etot = -10624.9123 EKtot = 2803.7755 EPtot = -13428.6878 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1887.8010 EELEC = -15247.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.7352 Ewald error estimate: 0.4055E-01 ------------------------------------------------------------------------------ NSTEP = 733 TIME(PS) = 1.466 TEMP(K) = 309.44 PRESS = 0.0 Etot = -10618.6152 EKtot = 2816.6093 EPtot = -13435.2245 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1882.8001 EELEC = -15250.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.8739 Ewald error estimate: 0.4019E-01 ------------------------------------------------------------------------------ NSTEP = 734 TIME(PS) = 1.468 TEMP(K) = 310.29 PRESS = 0.0 Etot = -10617.6007 EKtot = 2824.3491 EPtot = -13441.9498 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1876.9207 EELEC = -15250.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.5529 Ewald error estimate: 0.3975E-01 ------------------------------------------------------------------------------ NSTEP = 735 TIME(PS) = 1.470 TEMP(K) = 310.71 PRESS = 0.0 Etot = -10618.2405 EKtot = 2828.1930 EPtot = -13446.4335 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1870.4979 EELEC = -15246.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.5008 Ewald error estimate: 0.3932E-01 ------------------------------------------------------------------------------ NSTEP = 736 TIME(PS) = 1.472 TEMP(K) = 310.38 PRESS = 0.0 Etot = -10619.8307 EKtot = 2825.1366 EPtot = -13444.9673 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1863.9349 EELEC = -15237.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.5099 Ewald error estimate: 0.3916E-01 ------------------------------------------------------------------------------ NSTEP = 737 TIME(PS) = 1.474 TEMP(K) = 309.49 PRESS = 0.0 Etot = -10621.2461 EKtot = 2817.0485 EPtot = -13438.2946 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1857.5415 EELEC = -15225.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9784 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 738 TIME(PS) = 1.476 TEMP(K) = 308.91 PRESS = 0.0 Etot = -10619.3304 EKtot = 2811.8275 EPtot = -13431.1579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1851.0574 EELEC = -15214.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.0936 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 739 TIME(PS) = 1.478 TEMP(K) = 308.59 PRESS = 0.0 Etot = -10620.9543 EKtot = 2808.9291 EPtot = -13429.8834 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1845.0401 EELEC = -15206.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.1289 Ewald error estimate: 0.3895E-01 ------------------------------------------------------------------------------ NSTEP = 740 TIME(PS) = 1.480 TEMP(K) = 308.92 PRESS = 0.0 Etot = -10623.0947 EKtot = 2811.9146 EPtot = -13435.0093 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1839.7156 EELEC = -15205.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4590 Ewald error estimate: 0.3894E-01 ------------------------------------------------------------------------------ NSTEP = 741 TIME(PS) = 1.482 TEMP(K) = 310.09 PRESS = 0.0 Etot = -10621.9705 EKtot = 2822.5789 EPtot = -13444.5494 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1835.0578 EELEC = -15209.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9187 Ewald error estimate: 0.3886E-01 ------------------------------------------------------------------------------ NSTEP = 742 TIME(PS) = 1.484 TEMP(K) = 311.00 PRESS = 0.0 Etot = -10625.6280 EKtot = 2830.8156 EPtot = -13456.4436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1831.2239 EELEC = -15218.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.0426 Ewald error estimate: 0.3879E-01 ------------------------------------------------------------------------------ NSTEP = 743 TIME(PS) = 1.486 TEMP(K) = 311.91 PRESS = 0.0 Etot = -10629.1778 EKtot = 2839.1471 EPtot = -13468.3248 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1828.5075 EELEC = -15229.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.8255 Ewald error estimate: 0.3880E-01 ------------------------------------------------------------------------------ NSTEP = 744 TIME(PS) = 1.488 TEMP(K) = 313.56 PRESS = 0.0 Etot = -10625.8595 EKtot = 2854.1096 EPtot = -13479.9691 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1827.4279 EELEC = -15239.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4949 Ewald error estimate: 0.3878E-01 ------------------------------------------------------------------------------ NSTEP = 745 TIME(PS) = 1.490 TEMP(K) = 314.79 PRESS = 0.0 Etot = -10622.2538 EKtot = 2865.2781 EPtot = -13487.5319 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1828.3014 EELEC = -15248.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2393 Ewald error estimate: 0.3881E-01 ------------------------------------------------------------------------------ NSTEP = 746 TIME(PS) = 1.492 TEMP(K) = 315.23 PRESS = 0.0 Etot = -10621.6716 EKtot = 2869.3098 EPtot = -13490.9814 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1830.9148 EELEC = -15254.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9023 Ewald error estimate: 0.3872E-01 ------------------------------------------------------------------------------ NSTEP = 747 TIME(PS) = 1.494 TEMP(K) = 315.09 PRESS = 0.0 Etot = -10624.2377 EKtot = 2868.0091 EPtot = -13492.2468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1834.8544 EELEC = -15259.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2620 Ewald error estimate: 0.3857E-01 ------------------------------------------------------------------------------ NSTEP = 748 TIME(PS) = 1.496 TEMP(K) = 314.62 PRESS = 0.0 Etot = -10626.4426 EKtot = 2863.8118 EPtot = -13490.2544 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1840.2750 EELEC = -15261.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6866 Ewald error estimate: 0.3839E-01 ------------------------------------------------------------------------------ NSTEP = 749 TIME(PS) = 1.498 TEMP(K) = 314.53 PRESS = 0.0 Etot = -10623.7236 EKtot = 2862.9839 EPtot = -13486.7075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1846.2623 EELEC = -15263.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.8853 Ewald error estimate: 0.3819E-01 ------------------------------------------------------------------------------ NSTEP = 750 TIME(PS) = 1.500 TEMP(K) = 314.34 PRESS = 0.0 Etot = -10621.8261 EKtot = 2861.2330 EPtot = -13483.0591 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1851.8671 EELEC = -15264.6894 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.2367 Ewald error estimate: 0.3808E-01 ------------------------------------------------------------------------------ NSTEP = 751 TIME(PS) = 1.502 TEMP(K) = 314.04 PRESS = 0.0 Etot = -10621.1586 EKtot = 2858.5271 EPtot = -13479.6857 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1856.8605 EELEC = -15266.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.0384 Ewald error estimate: 0.3824E-01 ------------------------------------------------------------------------------ NSTEP = 752 TIME(PS) = 1.504 TEMP(K) = 313.83 PRESS = 0.0 Etot = -10619.9670 EKtot = 2856.5795 EPtot = -13476.5465 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1861.0197 EELEC = -15266.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.7011 Ewald error estimate: 0.3832E-01 ------------------------------------------------------------------------------ NSTEP = 753 TIME(PS) = 1.506 TEMP(K) = 313.25 PRESS = 0.0 Etot = -10621.0516 EKtot = 2851.3236 EPtot = -13472.3752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1864.3139 EELEC = -15264.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.1790 Ewald error estimate: 0.3854E-01 ------------------------------------------------------------------------------ NSTEP = 754 TIME(PS) = 1.508 TEMP(K) = 312.31 PRESS = 0.0 Etot = -10624.4013 EKtot = 2842.7336 EPtot = -13467.1349 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1866.6034 EELEC = -15259.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.9185 Ewald error estimate: 0.3890E-01 ------------------------------------------------------------------------------ NSTEP = 755 TIME(PS) = 1.510 TEMP(K) = 311.13 PRESS = 0.0 Etot = -10626.8069 EKtot = 2831.9987 EPtot = -13458.8056 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1867.9125 EELEC = -15253.1440 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.5741 Ewald error estimate: 0.3922E-01 ------------------------------------------------------------------------------ NSTEP = 756 TIME(PS) = 1.512 TEMP(K) = 310.11 PRESS = 0.0 Etot = -10626.9824 EKtot = 2822.7592 EPtot = -13449.7415 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.2569 EELEC = -15246.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.6871 Ewald error estimate: 0.3950E-01 ------------------------------------------------------------------------------ NSTEP = 757 TIME(PS) = 1.514 TEMP(K) = 310.06 PRESS = 0.0 Etot = -10622.8578 EKtot = 2822.2618 EPtot = -13445.1196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.6078 EELEC = -15242.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.2166 Ewald error estimate: 0.3962E-01 ------------------------------------------------------------------------------ NSTEP = 758 TIME(PS) = 1.516 TEMP(K) = 310.27 PRESS = 0.0 Etot = -10622.6188 EKtot = 2824.1943 EPtot = -13446.8131 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1868.6199 EELEC = -15243.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.0393 Ewald error estimate: 0.3956E-01 ------------------------------------------------------------------------------ NSTEP = 759 TIME(PS) = 1.518 TEMP(K) = 310.64 PRESS = 0.0 Etot = -10626.6277 EKtot = 2827.5206 EPtot = -13454.1483 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1869.0443 EELEC = -15251.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.1115 Ewald error estimate: 0.3928E-01 ------------------------------------------------------------------------------ NSTEP = 760 TIME(PS) = 1.520 TEMP(K) = 311.39 PRESS = 0.0 Etot = -10632.6555 EKtot = 2834.3589 EPtot = -13467.0143 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1869.3238 EELEC = -15265.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.1150 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 761 TIME(PS) = 1.522 TEMP(K) = 312.50 PRESS = 0.0 Etot = -10639.5763 EKtot = 2844.4913 EPtot = -13484.0676 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1870.0702 EELEC = -15284.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.0974 Ewald error estimate: 0.3866E-01 ------------------------------------------------------------------------------ NSTEP = 762 TIME(PS) = 1.524 TEMP(K) = 314.16 PRESS = 0.0 Etot = -10641.8438 EKtot = 2859.6033 EPtot = -13501.4472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1871.5441 EELEC = -15303.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.1410 Ewald error estimate: 0.3846E-01 ------------------------------------------------------------------------------ NSTEP = 763 TIME(PS) = 1.526 TEMP(K) = 315.34 PRESS = 0.0 Etot = -10643.6350 EKtot = 2870.3274 EPtot = -13513.9623 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1873.8954 EELEC = -15319.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.6596 Ewald error estimate: 0.3836E-01 ------------------------------------------------------------------------------ NSTEP = 764 TIME(PS) = 1.528 TEMP(K) = 315.54 PRESS = 0.0 Etot = -10643.9247 EKtot = 2872.1104 EPtot = -13516.0351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1877.3902 EELEC = -15325.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.7113 Ewald error estimate: 0.3846E-01 ------------------------------------------------------------------------------ NSTEP = 765 TIME(PS) = 1.530 TEMP(K) = 314.62 PRESS = 0.0 Etot = -10642.4346 EKtot = 2863.8183 EPtot = -13506.2530 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1882.0540 EELEC = -15321.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.6735 Ewald error estimate: 0.3870E-01 ------------------------------------------------------------------------------ NSTEP = 766 TIME(PS) = 1.532 TEMP(K) = 312.43 PRESS = 0.0 Etot = -10645.0613 EKtot = 2843.8235 EPtot = -13488.8848 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1887.9955 EELEC = -15309.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2523 Ewald error estimate: 0.3907E-01 ------------------------------------------------------------------------------ NSTEP = 767 TIME(PS) = 1.534 TEMP(K) = 309.66 PRESS = 0.0 Etot = -10650.8508 EKtot = 2818.6397 EPtot = -13469.4905 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1894.5786 EELEC = -15295.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.8738 Ewald error estimate: 0.3940E-01 ------------------------------------------------------------------------------ NSTEP = 768 TIME(PS) = 1.536 TEMP(K) = 307.25 PRESS = 0.0 Etot = -10656.0505 EKtot = 2796.7099 EPtot = -13452.7604 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1901.6874 EELEC = -15284.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.7636 Ewald error estimate: 0.3958E-01 ------------------------------------------------------------------------------ NSTEP = 769 TIME(PS) = 1.538 TEMP(K) = 305.47 PRESS = 0.0 Etot = -10660.8273 EKtot = 2780.4936 EPtot = -13441.3209 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1908.9687 EELEC = -15280.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4235 Ewald error estimate: 0.3972E-01 ------------------------------------------------------------------------------ NSTEP = 770 TIME(PS) = 1.540 TEMP(K) = 305.51 PRESS = 0.0 Etot = -10658.6583 EKtot = 2780.8912 EPtot = -13439.5495 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.9373 EELEC = -15286.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4535 Ewald error estimate: 0.3957E-01 ------------------------------------------------------------------------------ NSTEP = 771 TIME(PS) = 1.542 TEMP(K) = 306.94 PRESS = 0.0 Etot = -10653.1840 EKtot = 2793.8488 EPtot = -13447.0328 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1922.2896 EELEC = -15298.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.2050 Ewald error estimate: 0.3936E-01 ------------------------------------------------------------------------------ NSTEP = 772 TIME(PS) = 1.544 TEMP(K) = 308.08 PRESS = 0.0 Etot = -10655.0055 EKtot = 2804.2218 EPtot = -13459.2273 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.3527 EELEC = -15313.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.7537 Ewald error estimate: 0.3913E-01 ------------------------------------------------------------------------------ NSTEP = 773 TIME(PS) = 1.546 TEMP(K) = 308.81 PRESS = 0.0 Etot = -10659.5637 EKtot = 2810.9066 EPtot = -13470.4703 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1931.6554 EELEC = -15329.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.2678 Ewald error estimate: 0.3874E-01 ------------------------------------------------------------------------------ NSTEP = 774 TIME(PS) = 1.548 TEMP(K) = 309.24 PRESS = 0.0 Etot = -10662.7154 EKtot = 2814.8069 EPtot = -13477.5223 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.4894 EELEC = -15342.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.7251 Ewald error estimate: 0.3857E-01 ------------------------------------------------------------------------------ NSTEP = 775 TIME(PS) = 1.550 TEMP(K) = 309.56 PRESS = 0.0 Etot = -10663.7419 EKtot = 2817.6890 EPtot = -13481.4309 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.2811 EELEC = -15349.4560 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.2560 Ewald error estimate: 0.3840E-01 ------------------------------------------------------------------------------ NSTEP = 776 TIME(PS) = 1.552 TEMP(K) = 310.33 PRESS = 0.0 Etot = -10659.8716 EKtot = 2824.6829 EPtot = -13484.5545 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.9983 EELEC = -15351.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.6114 Ewald error estimate: 0.3825E-01 ------------------------------------------------------------------------------ NSTEP = 777 TIME(PS) = 1.554 TEMP(K) = 310.63 PRESS = 0.0 Etot = -10656.7517 EKtot = 2827.4323 EPtot = -13484.1840 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.7181 EELEC = -15350.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.0153 Ewald error estimate: 0.3817E-01 ------------------------------------------------------------------------------ NSTEP = 778 TIME(PS) = 1.556 TEMP(K) = 310.12 PRESS = 0.0 Etot = -10655.7919 EKtot = 2822.7880 EPtot = -13478.5799 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.2310 EELEC = -15346.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9002 Ewald error estimate: 0.3816E-01 ------------------------------------------------------------------------------ NSTEP = 779 TIME(PS) = 1.558 TEMP(K) = 309.20 PRESS = 0.0 Etot = -10656.8987 EKtot = 2814.4697 EPtot = -13471.3685 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.3803 EELEC = -15341.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.9616 Ewald error estimate: 0.3825E-01 ------------------------------------------------------------------------------ NSTEP = 780 TIME(PS) = 1.560 TEMP(K) = 308.63 PRESS = 0.0 Etot = -10657.1401 EKtot = 2809.2459 EPtot = -13466.3860 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.9093 EELEC = -15337.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2261 Ewald error estimate: 0.3852E-01 ------------------------------------------------------------------------------ NSTEP = 781 TIME(PS) = 1.562 TEMP(K) = 308.55 PRESS = 0.0 Etot = -10655.9947 EKtot = 2808.4853 EPtot = -13464.4800 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1937.2772 EELEC = -15333.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.3393 Ewald error estimate: 0.3860E-01 ------------------------------------------------------------------------------ NSTEP = 782 TIME(PS) = 1.564 TEMP(K) = 308.13 PRESS = 0.0 Etot = -10658.6395 EKtot = 2804.7217 EPtot = -13463.3612 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.9435 EELEC = -15329.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4341 Ewald error estimate: 0.3874E-01 ------------------------------------------------------------------------------ NSTEP = 783 TIME(PS) = 1.566 TEMP(K) = 307.90 PRESS = 0.0 Etot = -10658.8356 EKtot = 2802.6464 EPtot = -13461.4820 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1934.2649 EELEC = -15326.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.1467 Ewald error estimate: 0.3871E-01 ------------------------------------------------------------------------------ NSTEP = 784 TIME(PS) = 1.568 TEMP(K) = 308.18 PRESS = 0.0 Etot = -10654.5097 EKtot = 2805.1313 EPtot = -13459.6410 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1932.1511 EELEC = -15323.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.3216 Ewald error estimate: 0.3868E-01 ------------------------------------------------------------------------------ NSTEP = 785 TIME(PS) = 1.570 TEMP(K) = 308.49 PRESS = 0.0 Etot = -10651.2531 EKtot = 2807.9906 EPtot = -13459.2437 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1929.8698 EELEC = -15320.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.3277 Ewald error estimate: 0.3873E-01 ------------------------------------------------------------------------------ NSTEP = 786 TIME(PS) = 1.572 TEMP(K) = 309.20 PRESS = 0.0 Etot = -10648.1082 EKtot = 2814.4039 EPtot = -13462.5120 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1927.1255 EELEC = -15320.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.2491 Ewald error estimate: 0.3864E-01 ------------------------------------------------------------------------------ NSTEP = 787 TIME(PS) = 1.574 TEMP(K) = 309.66 PRESS = 0.0 Etot = -10650.2538 EKtot = 2818.6498 EPtot = -13468.9036 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.4935 EELEC = -15321.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.5198 Ewald error estimate: 0.3864E-01 ------------------------------------------------------------------------------ NSTEP = 788 TIME(PS) = 1.576 TEMP(K) = 309.93 PRESS = 0.0 Etot = -10655.2830 EKtot = 2821.1210 EPtot = -13476.4041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1919.4331 EELEC = -15323.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -72.1012 Ewald error estimate: 0.3856E-01 ------------------------------------------------------------------------------ NSTEP = 789 TIME(PS) = 1.578 TEMP(K) = 310.50 PRESS = 0.0 Etot = -10657.2017 EKtot = 2826.2416 EPtot = -13483.4433 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1914.7972 EELEC = -15325.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.0977 Ewald error estimate: 0.3864E-01 ------------------------------------------------------------------------------ NSTEP = 790 TIME(PS) = 1.580 TEMP(K) = 311.14 PRESS = 0.0 Etot = -10656.2254 EKtot = 2832.1099 EPtot = -13488.3353 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1910.5769 EELEC = -15325.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -73.1345 Ewald error estimate: 0.3878E-01 ------------------------------------------------------------------------------ NSTEP = 791 TIME(PS) = 1.582 TEMP(K) = 311.52 PRESS = 0.0 Etot = -10654.1942 EKtot = 2835.5571 EPtot = -13489.7512 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.4907 EELEC = -15324.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -71.5592 Ewald error estimate: 0.3906E-01 ------------------------------------------------------------------------------ NSTEP = 792 TIME(PS) = 1.584 TEMP(K) = 311.24 PRESS = 0.0 Etot = -10654.4045 EKtot = 2833.0518 EPtot = -13487.4564 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.7644 EELEC = -15321.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.9259 Ewald error estimate: 0.3924E-01 ------------------------------------------------------------------------------ NSTEP = 793 TIME(PS) = 1.586 TEMP(K) = 311.21 PRESS = 0.0 Etot = -10650.6793 EKtot = 2832.6950 EPtot = -13483.3743 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.9751 EELEC = -15316.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.1163 Ewald error estimate: 0.3935E-01 ------------------------------------------------------------------------------ NSTEP = 794 TIME(PS) = 1.588 TEMP(K) = 311.82 PRESS = 0.0 Etot = -10644.5174 EKtot = 2838.2938 EPtot = -13482.8112 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1897.8645 EELEC = -15312.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.2219 Ewald error estimate: 0.3927E-01 ------------------------------------------------------------------------------ NSTEP = 795 TIME(PS) = 1.590 TEMP(K) = 312.34 PRESS = 0.0 Etot = -10642.5183 EKtot = 2843.0018 EPtot = -13485.5202 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.3067 EELEC = -15312.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.2895 Ewald error estimate: 0.3917E-01 ------------------------------------------------------------------------------ NSTEP = 796 TIME(PS) = 1.592 TEMP(K) = 312.88 PRESS = 0.0 Etot = -10641.7718 EKtot = 2847.9167 EPtot = -13489.6885 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.3616 EELEC = -15317.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4177 Ewald error estimate: 0.3886E-01 ------------------------------------------------------------------------------ NSTEP = 797 TIME(PS) = 1.594 TEMP(K) = 313.60 PRESS = 0.0 Etot = -10640.9657 EKtot = 2854.4960 EPtot = -13495.4617 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1895.5254 EELEC = -15326.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5971 Ewald error estimate: 0.3856E-01 ------------------------------------------------------------------------------ NSTEP = 798 TIME(PS) = 1.596 TEMP(K) = 314.76 PRESS = 0.0 Etot = -10638.3585 EKtot = 2865.0738 EPtot = -13503.4323 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1896.8430 EELEC = -15336.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4531 Ewald error estimate: 0.3836E-01 ------------------------------------------------------------------------------ NSTEP = 799 TIME(PS) = 1.598 TEMP(K) = 315.67 PRESS = 0.0 Etot = -10636.8072 EKtot = 2873.3043 EPtot = -13510.1115 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1899.0815 EELEC = -15344.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.6287 Ewald error estimate: 0.3820E-01 ------------------------------------------------------------------------------ NSTEP = 800 TIME(PS) = 1.600 TEMP(K) = 315.45 PRESS = 0.0 Etot = -10639.3991 EKtot = 2871.3702 EPtot = -13510.7693 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1902.0820 EELEC = -15347.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.7751 Ewald error estimate: 0.3827E-01 ------------------------------------------------------------------------------ NSTEP = 801 TIME(PS) = 1.602 TEMP(K) = 314.09 PRESS = 0.0 Etot = -10644.8705 EKtot = 2858.9516 EPtot = -13503.8221 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1906.1435 EELEC = -15345.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.5263 Ewald error estimate: 0.3848E-01 ------------------------------------------------------------------------------ NSTEP = 802 TIME(PS) = 1.604 TEMP(K) = 311.93 PRESS = 0.0 Etot = -10651.8784 EKtot = 2839.3225 EPtot = -13491.2009 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1911.1558 EELEC = -15340.2146 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1422 Ewald error estimate: 0.3883E-01 ------------------------------------------------------------------------------ NSTEP = 803 TIME(PS) = 1.606 TEMP(K) = 309.96 PRESS = 0.0 Etot = -10656.9972 EKtot = 2821.3496 EPtot = -13478.3469 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1916.9217 EELEC = -15333.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6871 Ewald error estimate: 0.3903E-01 ------------------------------------------------------------------------------ NSTEP = 804 TIME(PS) = 1.608 TEMP(K) = 308.65 PRESS = 0.0 Etot = -10659.3393 EKtot = 2809.4366 EPtot = -13468.7759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.6740 EELEC = -15329.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7792 Ewald error estimate: 0.3912E-01 ------------------------------------------------------------------------------ NSTEP = 805 TIME(PS) = 1.610 TEMP(K) = 307.62 PRESS = 0.0 Etot = -10662.6124 EKtot = 2800.0964 EPtot = -13462.7088 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1930.0201 EELEC = -15330.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.6760 Ewald error estimate: 0.3913E-01 ------------------------------------------------------------------------------ NSTEP = 806 TIME(PS) = 1.612 TEMP(K) = 307.75 PRESS = 0.0 Etot = -10660.5727 EKtot = 2801.2249 EPtot = -13461.7976 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.0500 EELEC = -15336.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5709 Ewald error estimate: 0.3904E-01 ------------------------------------------------------------------------------ NSTEP = 807 TIME(PS) = 1.614 TEMP(K) = 308.87 PRESS = 0.0 Etot = -10656.7820 EKtot = 2811.4481 EPtot = -13468.2301 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.2493 EELEC = -15347.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1114 Ewald error estimate: 0.3888E-01 ------------------------------------------------------------------------------ NSTEP = 808 TIME(PS) = 1.616 TEMP(K) = 310.15 PRESS = 0.0 Etot = -10656.1132 EKtot = 2823.0865 EPtot = -13479.1996 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.4995 EELEC = -15360.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.1578 Ewald error estimate: 0.3864E-01 ------------------------------------------------------------------------------ NSTEP = 809 TIME(PS) = 1.618 TEMP(K) = 311.37 PRESS = 0.0 Etot = -10655.1840 EKtot = 2834.1803 EPtot = -13489.3644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.1769 EELEC = -15372.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1362 Ewald error estimate: 0.3858E-01 ------------------------------------------------------------------------------ NSTEP = 810 TIME(PS) = 1.620 TEMP(K) = 312.00 PRESS = 0.0 Etot = -10654.5416 EKtot = 2839.9137 EPtot = -13494.4553 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.3896 EELEC = -15379.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2970 Ewald error estimate: 0.3869E-01 ------------------------------------------------------------------------------ NSTEP = 811 TIME(PS) = 1.622 TEMP(K) = 311.93 PRESS = 0.0 Etot = -10654.6027 EKtot = 2839.3013 EPtot = -13493.9041 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.0677 EELEC = -15379.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.1040 Ewald error estimate: 0.3875E-01 ------------------------------------------------------------------------------ NSTEP = 812 TIME(PS) = 1.624 TEMP(K) = 310.81 PRESS = 0.0 Etot = -10660.7996 EKtot = 2829.0964 EPtot = -13489.8959 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.9033 EELEC = -15374.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4132 Ewald error estimate: 0.3901E-01 ------------------------------------------------------------------------------ NSTEP = 813 TIME(PS) = 1.626 TEMP(K) = 309.28 PRESS = 0.0 Etot = -10668.8946 EKtot = 2815.1814 EPtot = -13484.0760 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.4491 EELEC = -15366.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.4583 Ewald error estimate: 0.3921E-01 ------------------------------------------------------------------------------ NSTEP = 814 TIME(PS) = 1.628 TEMP(K) = 308.62 PRESS = 0.0 Etot = -10667.7441 EKtot = 2809.1793 EPtot = -13476.9233 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.2982 EELEC = -15357.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4601 Ewald error estimate: 0.3944E-01 ------------------------------------------------------------------------------ NSTEP = 815 TIME(PS) = 1.630 TEMP(K) = 308.75 PRESS = 0.0 Etot = -10663.6801 EKtot = 2810.3778 EPtot = -13474.0579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.5246 EELEC = -15353.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2451 Ewald error estimate: 0.3957E-01 ------------------------------------------------------------------------------ NSTEP = 816 TIME(PS) = 1.632 TEMP(K) = 309.52 PRESS = 0.0 Etot = -10662.2626 EKtot = 2817.3182 EPtot = -13479.5808 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1942.0573 EELEC = -15354.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.2675 Ewald error estimate: 0.3961E-01 ------------------------------------------------------------------------------ NSTEP = 817 TIME(PS) = 1.634 TEMP(K) = 311.11 PRESS = 0.0 Etot = -10658.9840 EKtot = 2831.8002 EPtot = -13490.7843 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.8106 EELEC = -15360.1672 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.4277 Ewald error estimate: 0.3961E-01 ------------------------------------------------------------------------------ NSTEP = 818 TIME(PS) = 1.636 TEMP(K) = 312.52 PRESS = 0.0 Etot = -10659.1974 EKtot = 2844.6440 EPtot = -13503.8414 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1936.0877 EELEC = -15369.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -70.8393 Ewald error estimate: 0.3943E-01 ------------------------------------------------------------------------------ NSTEP = 819 TIME(PS) = 1.638 TEMP(K) = 313.42 PRESS = 0.0 Etot = -10662.9683 EKtot = 2852.8212 EPtot = -13515.7895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1933.5072 EELEC = -15379.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.9133 Ewald error estimate: 0.3938E-01 ------------------------------------------------------------------------------ NSTEP = 820 TIME(PS) = 1.640 TEMP(K) = 314.20 PRESS = 0.0 Etot = -10664.0604 EKtot = 2859.9142 EPtot = -13523.9745 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1930.9623 EELEC = -15387.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.9476 Ewald error estimate: 0.3921E-01 ------------------------------------------------------------------------------ NSTEP = 821 TIME(PS) = 1.642 TEMP(K) = 314.67 PRESS = 0.0 Etot = -10664.9915 EKtot = 2864.2083 EPtot = -13529.1998 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1928.6994 EELEC = -15392.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.7690 Ewald error estimate: 0.3916E-01 ------------------------------------------------------------------------------ NSTEP = 822 TIME(PS) = 1.644 TEMP(K) = 315.23 PRESS = 0.0 Etot = -10663.5826 EKtot = 2869.3530 EPtot = -13532.9356 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.8468 EELEC = -15391.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.6712 Ewald error estimate: 0.3917E-01 ------------------------------------------------------------------------------ NSTEP = 823 TIME(PS) = 1.646 TEMP(K) = 315.21 PRESS = 0.0 Etot = -10662.3197 EKtot = 2869.1275 EPtot = -13531.4472 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1923.3020 EELEC = -15385.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -69.1904 Ewald error estimate: 0.3921E-01 ------------------------------------------------------------------------------ NSTEP = 824 TIME(PS) = 1.648 TEMP(K) = 314.24 PRESS = 0.0 Etot = -10664.2308 EKtot = 2860.3271 EPtot = -13524.5579 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1920.9276 EELEC = -15377.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -68.3513 Ewald error estimate: 0.3929E-01 ------------------------------------------------------------------------------ NSTEP = 825 TIME(PS) = 1.650 TEMP(K) = 313.04 PRESS = 0.0 Etot = -10665.3258 EKtot = 2849.4141 EPtot = -13514.7399 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1918.5389 EELEC = -15366.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.5269 Ewald error estimate: 0.3933E-01 ------------------------------------------------------------------------------ NSTEP = 826 TIME(PS) = 1.652 TEMP(K) = 312.16 PRESS = 0.0 Etot = -10665.2924 EKtot = 2841.4212 EPtot = -13506.7136 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1916.6124 EELEC = -15357.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.2853 Ewald error estimate: 0.3940E-01 ------------------------------------------------------------------------------ NSTEP = 827 TIME(PS) = 1.654 TEMP(K) = 311.31 PRESS = 0.0 Etot = -10667.4394 EKtot = 2833.6451 EPtot = -13501.0845 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1915.9674 EELEC = -15349.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.4704 Ewald error estimate: 0.3956E-01 ------------------------------------------------------------------------------ NSTEP = 828 TIME(PS) = 1.656 TEMP(K) = 310.45 PRESS = 0.0 Etot = -10672.0023 EKtot = 2825.7748 EPtot = -13497.7772 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1916.2974 EELEC = -15346.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -67.3799 Ewald error estimate: 0.3968E-01 ------------------------------------------------------------------------------ NSTEP = 829 TIME(PS) = 1.658 TEMP(K) = 310.19 PRESS = 0.0 Etot = -10672.3490 EKtot = 2823.4391 EPtot = -13495.7881 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1917.8899 EELEC = -15348.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.2296 Ewald error estimate: 0.3974E-01 ------------------------------------------------------------------------------ NSTEP = 830 TIME(PS) = 1.660 TEMP(K) = 310.09 PRESS = 0.0 Etot = -10675.5997 EKtot = 2822.5784 EPtot = -13498.1781 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1921.0632 EELEC = -15355.3404 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.9009 Ewald error estimate: 0.3971E-01 ------------------------------------------------------------------------------ NSTEP = 831 TIME(PS) = 1.662 TEMP(K) = 310.18 PRESS = 0.0 Etot = -10681.4625 EKtot = 2823.3795 EPtot = -13504.8420 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1925.2661 EELEC = -15365.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7266 Ewald error estimate: 0.3951E-01 ------------------------------------------------------------------------------ NSTEP = 832 TIME(PS) = 1.664 TEMP(K) = 311.12 PRESS = 0.0 Etot = -10679.2111 EKtot = 2831.9352 EPtot = -13511.1463 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1930.2081 EELEC = -15376.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0740 Ewald error estimate: 0.3928E-01 ------------------------------------------------------------------------------ NSTEP = 833 TIME(PS) = 1.666 TEMP(K) = 311.98 PRESS = 0.0 Etot = -10674.2415 EKtot = 2839.7201 EPtot = -13513.9616 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1935.4762 EELEC = -15385.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4955 Ewald error estimate: 0.3913E-01 ------------------------------------------------------------------------------ NSTEP = 834 TIME(PS) = 1.668 TEMP(K) = 312.02 PRESS = 0.0 Etot = -10673.3893 EKtot = 2840.1227 EPtot = -13513.5121 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1940.8956 EELEC = -15392.1461 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.2616 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 835 TIME(PS) = 1.670 TEMP(K) = 311.55 PRESS = 0.0 Etot = -10675.6039 EKtot = 2835.8685 EPtot = -13511.4725 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1945.5184 EELEC = -15394.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.9726 Ewald error estimate: 0.3881E-01 ------------------------------------------------------------------------------ NSTEP = 836 TIME(PS) = 1.672 TEMP(K) = 310.79 PRESS = 0.0 Etot = -10680.7282 EKtot = 2828.9154 EPtot = -13509.6436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1949.3990 EELEC = -15394.2643 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7782 Ewald error estimate: 0.3884E-01 ------------------------------------------------------------------------------ NSTEP = 837 TIME(PS) = 1.674 TEMP(K) = 309.94 PRESS = 0.0 Etot = -10684.8028 EKtot = 2821.2002 EPtot = -13506.0029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.1817 EELEC = -15393.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.6315 Ewald error estimate: 0.3890E-01 ------------------------------------------------------------------------------ NSTEP = 838 TIME(PS) = 1.676 TEMP(K) = 309.28 PRESS = 0.0 Etot = -10685.9487 EKtot = 2815.1804 EPtot = -13501.1291 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.9496 EELEC = -15393.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.6163 Ewald error estimate: 0.3900E-01 ------------------------------------------------------------------------------ NSTEP = 839 TIME(PS) = 1.678 TEMP(K) = 309.39 PRESS = 0.0 Etot = -10685.5063 EKtot = 2816.1793 EPtot = -13501.6856 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1953.8172 EELEC = -15395.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5634 Ewald error estimate: 0.3908E-01 ------------------------------------------------------------------------------ NSTEP = 840 TIME(PS) = 1.680 TEMP(K) = 310.29 PRESS = 0.0 Etot = -10685.0931 EKtot = 2824.3874 EPtot = -13509.4805 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.6744 EELEC = -15400.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2827 Ewald error estimate: 0.3903E-01 ------------------------------------------------------------------------------ NSTEP = 841 TIME(PS) = 1.682 TEMP(K) = 311.23 PRESS = 0.0 Etot = -10687.5642 EKtot = 2832.9004 EPtot = -13520.4646 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1950.6073 EELEC = -15407.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5246 Ewald error estimate: 0.3903E-01 ------------------------------------------------------------------------------ NSTEP = 842 TIME(PS) = 1.684 TEMP(K) = 312.19 PRESS = 0.0 Etot = -10687.2760 EKtot = 2841.6388 EPtot = -13528.9148 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.8235 EELEC = -15414.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.5507 Ewald error estimate: 0.3885E-01 ------------------------------------------------------------------------------ NSTEP = 843 TIME(PS) = 1.686 TEMP(K) = 313.00 PRESS = 0.0 Etot = -10683.3025 EKtot = 2849.0658 EPtot = -13532.3683 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.9069 EELEC = -15418.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0872 Ewald error estimate: 0.3878E-01 ------------------------------------------------------------------------------ NSTEP = 844 TIME(PS) = 1.688 TEMP(K) = 312.76 PRESS = 0.0 Etot = -10684.3424 EKtot = 2846.8843 EPtot = -13531.2267 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.6838 EELEC = -15417.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5523 Ewald error estimate: 0.3878E-01 ------------------------------------------------------------------------------ NSTEP = 845 TIME(PS) = 1.690 TEMP(K) = 311.66 PRESS = 0.0 Etot = -10689.0778 EKtot = 2836.8149 EPtot = -13525.8926 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1948.6751 EELEC = -15412.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.4377 Ewald error estimate: 0.3880E-01 ------------------------------------------------------------------------------ NSTEP = 846 TIME(PS) = 1.692 TEMP(K) = 310.30 PRESS = 0.0 Etot = -10693.2731 EKtot = 2824.4375 EPtot = -13517.7106 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1951.2944 EELEC = -15404.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7024 Ewald error estimate: 0.3887E-01 ------------------------------------------------------------------------------ NSTEP = 847 TIME(PS) = 1.694 TEMP(K) = 308.87 PRESS = 0.0 Etot = -10695.7212 EKtot = 2811.4119 EPtot = -13507.1331 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1955.4103 EELEC = -15396.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.3216 Ewald error estimate: 0.3884E-01 ------------------------------------------------------------------------------ NSTEP = 848 TIME(PS) = 1.696 TEMP(K) = 307.75 PRESS = 0.0 Etot = -10694.7222 EKtot = 2801.2158 EPtot = -13495.9380 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1960.3565 EELEC = -15389.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.4643 Ewald error estimate: 0.3877E-01 ------------------------------------------------------------------------------ NSTEP = 849 TIME(PS) = 1.698 TEMP(K) = 307.40 PRESS = 0.0 Etot = -10689.2272 EKtot = 2798.0252 EPtot = -13487.2524 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.5170 EELEC = -15386.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -66.0016 Ewald error estimate: 0.3877E-01 ------------------------------------------------------------------------------ NSTEP = 850 TIME(PS) = 1.700 TEMP(K) = 307.42 PRESS = 0.0 Etot = -10684.1226 EKtot = 2798.2753 EPtot = -13482.3980 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1970.7047 EELEC = -15388.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.0740 Ewald error estimate: 0.3860E-01 ------------------------------------------------------------------------------ NSTEP = 851 TIME(PS) = 1.702 TEMP(K) = 307.11 PRESS = 0.0 Etot = -10683.9237 EKtot = 2795.4312 EPtot = -13479.3549 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.8233 EELEC = -15391.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.9432 Ewald error estimate: 0.3840E-01 ------------------------------------------------------------------------------ NSTEP = 852 TIME(PS) = 1.704 TEMP(K) = 306.83 PRESS = 0.0 Etot = -10686.0216 EKtot = 2792.8542 EPtot = -13478.8759 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.0412 EELEC = -15395.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8633 Ewald error estimate: 0.3831E-01 ------------------------------------------------------------------------------ NSTEP = 853 TIME(PS) = 1.706 TEMP(K) = 306.92 PRESS = 0.0 Etot = -10685.6783 EKtot = 2793.6768 EPtot = -13479.3551 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1983.6169 EELEC = -15398.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.8815 Ewald error estimate: 0.3829E-01 ------------------------------------------------------------------------------ NSTEP = 854 TIME(PS) = 1.708 TEMP(K) = 306.92 PRESS = 0.0 Etot = -10684.3117 EKtot = 2793.7164 EPtot = -13478.0282 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.0944 EELEC = -15398.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -65.6950 Ewald error estimate: 0.3848E-01 ------------------------------------------------------------------------------ NSTEP = 855 TIME(PS) = 1.710 TEMP(K) = 306.64 PRESS = 0.0 Etot = -10682.9828 EKtot = 2791.1474 EPtot = -13474.1302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1987.1767 EELEC = -15396.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.7451 Ewald error estimate: 0.3871E-01 ------------------------------------------------------------------------------ NSTEP = 856 TIME(PS) = 1.712 TEMP(K) = 306.39 PRESS = 0.0 Etot = -10680.1038 EKtot = 2788.8365 EPtot = -13468.9403 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1987.3050 EELEC = -15394.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.1299 Ewald error estimate: 0.3910E-01 ------------------------------------------------------------------------------ NSTEP = 857 TIME(PS) = 1.714 TEMP(K) = 306.26 PRESS = 0.0 Etot = -10680.6485 EKtot = 2787.6642 EPtot = -13468.3128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1986.4890 EELEC = -15395.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6570 Ewald error estimate: 0.3936E-01 ------------------------------------------------------------------------------ NSTEP = 858 TIME(PS) = 1.716 TEMP(K) = 306.82 PRESS = 0.0 Etot = -10683.9233 EKtot = 2792.8070 EPtot = -13476.7302 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1984.6704 EELEC = -15401.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5135 Ewald error estimate: 0.3951E-01 ------------------------------------------------------------------------------ NSTEP = 859 TIME(PS) = 1.718 TEMP(K) = 308.67 PRESS = 0.0 Etot = -10684.0461 EKtot = 2809.5915 EPtot = -13493.6377 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1982.3510 EELEC = -15415.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.9903 Ewald error estimate: 0.3937E-01 ------------------------------------------------------------------------------ NSTEP = 860 TIME(PS) = 1.720 TEMP(K) = 311.09 PRESS = 0.0 Etot = -10683.5853 EKtot = 2831.6070 EPtot = -13515.1924 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1979.5302 EELEC = -15435.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5701 Ewald error estimate: 0.3915E-01 ------------------------------------------------------------------------------ NSTEP = 861 TIME(PS) = 1.722 TEMP(K) = 313.64 PRESS = 0.0 Etot = -10685.6415 EKtot = 2854.8240 EPtot = -13540.4655 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.7927 EELEC = -15458.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.4086 Ewald error estimate: 0.3883E-01 ------------------------------------------------------------------------------ NSTEP = 862 TIME(PS) = 1.724 TEMP(K) = 316.49 PRESS = 0.0 Etot = -10687.2620 EKtot = 2880.7853 EPtot = -13568.0473 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.1209 EELEC = -15482.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.3854 Ewald error estimate: 0.3844E-01 ------------------------------------------------------------------------------ NSTEP = 863 TIME(PS) = 1.726 TEMP(K) = 319.31 PRESS = 0.0 Etot = -10687.5774 EKtot = 2906.4354 EPtot = -13594.0128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.4867 EELEC = -15502.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2581 Ewald error estimate: 0.3814E-01 ------------------------------------------------------------------------------ NSTEP = 864 TIME(PS) = 1.728 TEMP(K) = 320.94 PRESS = 0.0 Etot = -10690.8294 EKtot = 2921.3343 EPtot = -13612.1637 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1963.6125 EELEC = -15513.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8959 Ewald error estimate: 0.3783E-01 ------------------------------------------------------------------------------ NSTEP = 865 TIME(PS) = 1.730 TEMP(K) = 320.95 PRESS = 0.0 Etot = -10697.1090 EKtot = 2921.4146 EPtot = -13618.5237 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1958.4674 EELEC = -15516.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7944 Ewald error estimate: 0.3775E-01 ------------------------------------------------------------------------------ NSTEP = 866 TIME(PS) = 1.732 TEMP(K) = 319.66 PRESS = 0.0 Etot = -10704.2718 EKtot = 2909.6956 EPtot = -13613.9675 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1952.8602 EELEC = -15508.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.1471 Ewald error estimate: 0.3788E-01 ------------------------------------------------------------------------------ NSTEP = 867 TIME(PS) = 1.734 TEMP(K) = 318.11 PRESS = 0.0 Etot = -10709.1621 EKtot = 2895.5599 EPtot = -13604.7220 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.6994 EELEC = -15494.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.7526 Ewald error estimate: 0.3801E-01 ------------------------------------------------------------------------------ NSTEP = 868 TIME(PS) = 1.736 TEMP(K) = 316.29 PRESS = 0.0 Etot = -10713.8955 EKtot = 2878.9698 EPtot = -13592.8653 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1943.0741 EELEC = -15476.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6315 Ewald error estimate: 0.3811E-01 ------------------------------------------------------------------------------ NSTEP = 869 TIME(PS) = 1.738 TEMP(K) = 314.60 PRESS = 0.0 Etot = -10714.5552 EKtot = 2863.5839 EPtot = -13578.1391 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1939.5617 EELEC = -15457.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3075 Ewald error estimate: 0.3813E-01 ------------------------------------------------------------------------------ NSTEP = 870 TIME(PS) = 1.740 TEMP(K) = 313.30 PRESS = 0.0 Etot = -10712.2201 EKtot = 2851.7850 EPtot = -13564.0051 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.0309 EELEC = -15442.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.9580 Ewald error estimate: 0.3818E-01 ------------------------------------------------------------------------------ NSTEP = 871 TIME(PS) = 1.742 TEMP(K) = 312.19 PRESS = 0.0 Etot = -10710.5453 EKtot = 2841.6983 EPtot = -13552.2436 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1938.7434 EELEC = -15431.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5560 Ewald error estimate: 0.3827E-01 ------------------------------------------------------------------------------ NSTEP = 872 TIME(PS) = 1.744 TEMP(K) = 311.45 PRESS = 0.0 Etot = -10710.4887 EKtot = 2834.9451 EPtot = -13545.4337 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1941.9235 EELEC = -15427.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6750 Ewald error estimate: 0.3821E-01 ------------------------------------------------------------------------------ NSTEP = 873 TIME(PS) = 1.746 TEMP(K) = 310.80 PRESS = 0.0 Etot = -10712.9393 EKtot = 2829.0293 EPtot = -13541.9686 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1947.2920 EELEC = -15429.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5739 Ewald error estimate: 0.3818E-01 ------------------------------------------------------------------------------ NSTEP = 874 TIME(PS) = 1.748 TEMP(K) = 310.61 PRESS = 0.0 Etot = -10714.5320 EKtot = 2827.2932 EPtot = -13541.8253 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1954.3284 EELEC = -15437.4338 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.7199 Ewald error estimate: 0.3817E-01 ------------------------------------------------------------------------------ NSTEP = 875 TIME(PS) = 1.750 TEMP(K) = 311.37 PRESS = 0.0 Etot = -10713.5009 EKtot = 2834.1511 EPtot = -13547.6520 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1962.5468 EELEC = -15451.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9952 Ewald error estimate: 0.3811E-01 ------------------------------------------------------------------------------ NSTEP = 876 TIME(PS) = 1.752 TEMP(K) = 312.67 PRESS = 0.0 Etot = -10713.4683 EKtot = 2846.0103 EPtot = -13559.4786 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1971.6485 EELEC = -15470.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.9004 Ewald error estimate: 0.3813E-01 ------------------------------------------------------------------------------ NSTEP = 877 TIME(PS) = 1.754 TEMP(K) = 314.13 PRESS = 0.0 Etot = -10713.5604 EKtot = 2859.3592 EPtot = -13572.9196 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.5071 EELEC = -15491.5240 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9027 Ewald error estimate: 0.3808E-01 ------------------------------------------------------------------------------ NSTEP = 878 TIME(PS) = 1.756 TEMP(K) = 315.49 PRESS = 0.0 Etot = -10711.8673 EKtot = 2871.7272 EPtot = -13583.5945 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1988.8869 EELEC = -15511.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8074 Ewald error estimate: 0.3801E-01 ------------------------------------------------------------------------------ NSTEP = 879 TIME(PS) = 1.758 TEMP(K) = 316.26 PRESS = 0.0 Etot = -10710.5672 EKtot = 2878.7080 EPtot = -13589.2752 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.6364 EELEC = -15526.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.2358 Ewald error estimate: 0.3796E-01 ------------------------------------------------------------------------------ NSTEP = 880 TIME(PS) = 1.760 TEMP(K) = 316.31 PRESS = 0.0 Etot = -10711.9243 EKtot = 2879.1357 EPtot = -13591.0600 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2003.2373 EELEC = -15534.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3792 Ewald error estimate: 0.3805E-01 ------------------------------------------------------------------------------ NSTEP = 881 TIME(PS) = 1.762 TEMP(K) = 315.57 PRESS = 0.0 Etot = -10716.7184 EKtot = 2872.4515 EPtot = -13589.1698 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2008.5986 EELEC = -15536.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.1750 Ewald error estimate: 0.3814E-01 ------------------------------------------------------------------------------ NSTEP = 882 TIME(PS) = 1.764 TEMP(K) = 315.25 PRESS = 0.0 Etot = -10714.1531 EKtot = 2869.5134 EPtot = -13583.6665 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.0040 EELEC = -15533.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3785 Ewald error estimate: 0.3815E-01 ------------------------------------------------------------------------------ NSTEP = 883 TIME(PS) = 1.766 TEMP(K) = 315.00 PRESS = 0.0 Etot = -10708.1920 EKtot = 2867.1980 EPtot = -13575.3900 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2016.1875 EELEC = -15527.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.8430 Ewald error estimate: 0.3822E-01 ------------------------------------------------------------------------------ NSTEP = 884 TIME(PS) = 1.768 TEMP(K) = 314.10 PRESS = 0.0 Etot = -10707.3861 EKtot = 2859.0218 EPtot = -13566.4079 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2018.1990 EELEC = -15521.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0308 Ewald error estimate: 0.3818E-01 ------------------------------------------------------------------------------ NSTEP = 885 TIME(PS) = 1.770 TEMP(K) = 313.20 PRESS = 0.0 Etot = -10708.8596 EKtot = 2850.8765 EPtot = -13559.7361 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2019.2988 EELEC = -15515.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1066 Ewald error estimate: 0.3818E-01 ------------------------------------------------------------------------------ NSTEP = 886 TIME(PS) = 1.772 TEMP(K) = 312.83 PRESS = 0.0 Etot = -10709.1253 EKtot = 2847.4705 EPtot = -13556.5958 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2019.1792 EELEC = -15512.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6028 Ewald error estimate: 0.3810E-01 ------------------------------------------------------------------------------ NSTEP = 887 TIME(PS) = 1.774 TEMP(K) = 312.99 PRESS = 0.0 Etot = -10706.2782 EKtot = 2848.8976 EPtot = -13555.1758 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2018.1580 EELEC = -15509.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.7692 Ewald error estimate: 0.3801E-01 ------------------------------------------------------------------------------ NSTEP = 888 TIME(PS) = 1.776 TEMP(K) = 313.05 PRESS = 0.0 Etot = -10703.8615 EKtot = 2849.4424 EPtot = -13553.3038 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2016.8283 EELEC = -15507.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.8389 Ewald error estimate: 0.3795E-01 ------------------------------------------------------------------------------ NSTEP = 889 TIME(PS) = 1.778 TEMP(K) = 313.23 PRESS = 0.0 Etot = -10700.6283 EKtot = 2851.0996 EPtot = -13551.7279 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2015.3442 EELEC = -15505.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.9704 Ewald error estimate: 0.3787E-01 ------------------------------------------------------------------------------ NSTEP = 890 TIME(PS) = 1.780 TEMP(K) = 313.54 PRESS = 0.0 Etot = -10697.3475 EKtot = 2853.9111 EPtot = -13551.2587 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.0299 EELEC = -15503.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.0171 Ewald error estimate: 0.3803E-01 ------------------------------------------------------------------------------ NSTEP = 891 TIME(PS) = 1.782 TEMP(K) = 313.53 PRESS = 0.0 Etot = -10697.4198 EKtot = 2853.8744 EPtot = -13551.2942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.3461 EELEC = -15501.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.1274 Ewald error estimate: 0.3821E-01 ------------------------------------------------------------------------------ NSTEP = 892 TIME(PS) = 1.784 TEMP(K) = 313.75 PRESS = 0.0 Etot = -10694.2117 EKtot = 2855.8546 EPtot = -13550.0663 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.0693 EELEC = -15499.0505 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -64.0852 Ewald error estimate: 0.3843E-01 ------------------------------------------------------------------------------ NSTEP = 893 TIME(PS) = 1.786 TEMP(K) = 313.79 PRESS = 0.0 Etot = -10690.1428 EKtot = 2856.1776 EPtot = -13546.3204 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2013.4159 EELEC = -15496.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6195 Ewald error estimate: 0.3867E-01 ------------------------------------------------------------------------------ NSTEP = 894 TIME(PS) = 1.788 TEMP(K) = 313.19 PRESS = 0.0 Etot = -10693.2731 EKtot = 2850.7901 EPtot = -13544.0631 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2014.4056 EELEC = -15494.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.6781 Ewald error estimate: 0.3896E-01 ------------------------------------------------------------------------------ NSTEP = 895 TIME(PS) = 1.790 TEMP(K) = 312.50 PRESS = 0.0 Etot = -10698.0275 EKtot = 2844.4744 EPtot = -13542.5020 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2016.0846 EELEC = -15495.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.3456 Ewald error estimate: 0.3906E-01 ------------------------------------------------------------------------------ NSTEP = 896 TIME(PS) = 1.792 TEMP(K) = 312.16 PRESS = 0.0 Etot = -10700.2927 EKtot = 2841.4280 EPtot = -13541.7207 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2018.1943 EELEC = -15498.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.8101 Ewald error estimate: 0.3910E-01 ------------------------------------------------------------------------------ NSTEP = 897 TIME(PS) = 1.794 TEMP(K) = 312.38 PRESS = 0.0 Etot = -10697.2732 EKtot = 2843.3480 EPtot = -13540.6213 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2020.7858 EELEC = -15501.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5624 Ewald error estimate: 0.3909E-01 ------------------------------------------------------------------------------ NSTEP = 898 TIME(PS) = 1.796 TEMP(K) = 312.53 PRESS = 0.0 Etot = -10696.3411 EKtot = 2844.7492 EPtot = -13541.0903 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2023.7510 EELEC = -15505.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4226 Ewald error estimate: 0.3916E-01 ------------------------------------------------------------------------------ NSTEP = 899 TIME(PS) = 1.798 TEMP(K) = 312.77 PRESS = 0.0 Etot = -10696.7446 EKtot = 2846.9682 EPtot = -13543.7128 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2026.4228 EELEC = -15509.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8074 Ewald error estimate: 0.3917E-01 ------------------------------------------------------------------------------ NSTEP = 900 TIME(PS) = 1.800 TEMP(K) = 313.40 PRESS = 0.0 Etot = -10693.0207 EKtot = 2852.6755 EPtot = -13545.6962 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2028.8205 EELEC = -15513.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.2239 Ewald error estimate: 0.3917E-01 ------------------------------------------------------------------------------ NSTEP = 901 TIME(PS) = 1.802 TEMP(K) = 313.94 PRESS = 0.0 Etot = -10691.5586 EKtot = 2857.5593 EPtot = -13549.1179 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2030.5467 EELEC = -15519.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5096 Ewald error estimate: 0.3915E-01 ------------------------------------------------------------------------------ NSTEP = 902 TIME(PS) = 1.804 TEMP(K) = 314.83 PRESS = 0.0 Etot = -10689.1001 EKtot = 2865.7073 EPtot = -13554.8073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2031.5208 EELEC = -15526.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.7761 Ewald error estimate: 0.3902E-01 ------------------------------------------------------------------------------ NSTEP = 903 TIME(PS) = 1.806 TEMP(K) = 316.48 PRESS = 0.0 Etot = -10684.4495 EKtot = 2880.7088 EPtot = -13565.1584 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2032.0938 EELEC = -15536.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6741 Ewald error estimate: 0.3884E-01 ------------------------------------------------------------------------------ NSTEP = 904 TIME(PS) = 1.808 TEMP(K) = 317.96 PRESS = 0.0 Etot = -10681.0576 EKtot = 2894.1319 EPtot = -13575.1895 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2032.3441 EELEC = -15546.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0471 Ewald error estimate: 0.3855E-01 ------------------------------------------------------------------------------ NSTEP = 905 TIME(PS) = 1.810 TEMP(K) = 318.88 PRESS = 0.0 Etot = -10679.5574 EKtot = 2902.5417 EPtot = -13582.0991 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2032.0312 EELEC = -15553.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.8830 Ewald error estimate: 0.3845E-01 ------------------------------------------------------------------------------ NSTEP = 906 TIME(PS) = 1.812 TEMP(K) = 318.82 PRESS = 0.0 Etot = -10681.1693 EKtot = 2901.9951 EPtot = -13583.1644 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2031.3353 EELEC = -15554.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3147 Ewald error estimate: 0.3835E-01 ------------------------------------------------------------------------------ NSTEP = 907 TIME(PS) = 1.814 TEMP(K) = 318.11 PRESS = 0.0 Etot = -10683.4399 EKtot = 2895.5212 EPtot = -13578.9611 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2030.8595 EELEC = -15549.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5237 Ewald error estimate: 0.3839E-01 ------------------------------------------------------------------------------ NSTEP = 908 TIME(PS) = 1.816 TEMP(K) = 317.20 PRESS = 0.0 Etot = -10683.4107 EKtot = 2887.2976 EPtot = -13570.7083 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2030.5327 EELEC = -15539.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.5015 Ewald error estimate: 0.3854E-01 ------------------------------------------------------------------------------ NSTEP = 909 TIME(PS) = 1.818 TEMP(K) = 316.30 PRESS = 0.0 Etot = -10682.3300 EKtot = 2879.0988 EPtot = -13561.4288 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2029.8705 EELEC = -15528.9544 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.3449 Ewald error estimate: 0.3864E-01 ------------------------------------------------------------------------------ NSTEP = 910 TIME(PS) = 1.820 TEMP(K) = 315.51 PRESS = 0.0 Etot = -10682.1033 EKtot = 2871.8445 EPtot = -13553.9478 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2028.4342 EELEC = -15519.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.8260 Ewald error estimate: 0.3887E-01 ------------------------------------------------------------------------------ NSTEP = 911 TIME(PS) = 1.822 TEMP(K) = 315.05 PRESS = 0.0 Etot = -10682.5580 EKtot = 2867.6558 EPtot = -13550.2138 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2026.8114 EELEC = -15514.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -62.7947 Ewald error estimate: 0.3899E-01 ------------------------------------------------------------------------------ NSTEP = 912 TIME(PS) = 1.824 TEMP(K) = 314.96 PRESS = 0.0 Etot = -10686.4817 EKtot = 2866.8893 EPtot = -13553.3710 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2024.5429 EELEC = -15514.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.4201 Ewald error estimate: 0.3886E-01 ------------------------------------------------------------------------------ NSTEP = 913 TIME(PS) = 1.826 TEMP(K) = 315.80 PRESS = 0.0 Etot = -10686.9309 EKtot = 2874.5230 EPtot = -13561.4540 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2021.1857 EELEC = -15519.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -63.0593 Ewald error estimate: 0.3868E-01 ------------------------------------------------------------------------------ NSTEP = 914 TIME(PS) = 1.828 TEMP(K) = 317.45 PRESS = 0.0 Etot = -10683.3807 EKtot = 2889.5014 EPtot = -13572.8821 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2017.0753 EELEC = -15528.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.3597 Ewald error estimate: 0.3833E-01 ------------------------------------------------------------------------------ NSTEP = 915 TIME(PS) = 1.830 TEMP(K) = 318.54 PRESS = 0.0 Etot = -10684.8619 EKtot = 2899.4951 EPtot = -13584.3570 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2012.8390 EELEC = -15537.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0919 Ewald error estimate: 0.3801E-01 ------------------------------------------------------------------------------ NSTEP = 916 TIME(PS) = 1.832 TEMP(K) = 319.22 PRESS = 0.0 Etot = -10687.8011 EKtot = 2905.6065 EPtot = -13593.4075 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2008.5330 EELEC = -15541.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.2142 Ewald error estimate: 0.3795E-01 ------------------------------------------------------------------------------ NSTEP = 917 TIME(PS) = 1.834 TEMP(K) = 319.30 PRESS = 0.0 Etot = -10690.0600 EKtot = 2906.3411 EPtot = -13596.4011 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2004.4353 EELEC = -15539.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.1347 Ewald error estimate: 0.3801E-01 ------------------------------------------------------------------------------ NSTEP = 918 TIME(PS) = 1.836 TEMP(K) = 319.08 PRESS = 0.0 Etot = -10687.4632 EKtot = 2904.4032 EPtot = -13591.8664 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2000.4745 EELEC = -15531.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -61.0538 Ewald error estimate: 0.3827E-01 ------------------------------------------------------------------------------ NSTEP = 919 TIME(PS) = 1.838 TEMP(K) = 318.09 PRESS = 0.0 Etot = -10684.5650 EKtot = 2895.3533 EPtot = -13579.9183 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1997.0030 EELEC = -15517.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4446 Ewald error estimate: 0.3861E-01 ------------------------------------------------------------------------------ NSTEP = 920 TIME(PS) = 1.840 TEMP(K) = 316.95 PRESS = 0.0 Etot = -10683.1064 EKtot = 2885.0049 EPtot = -13568.1113 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1994.6688 EELEC = -15504.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6319 Ewald error estimate: 0.3893E-01 ------------------------------------------------------------------------------ NSTEP = 921 TIME(PS) = 1.842 TEMP(K) = 315.99 PRESS = 0.0 Etot = -10684.3499 EKtot = 2876.2442 EPtot = -13560.5942 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.0522 EELEC = -15494.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.3477 Ewald error estimate: 0.3927E-01 ------------------------------------------------------------------------------ NSTEP = 922 TIME(PS) = 1.844 TEMP(K) = 315.05 PRESS = 0.0 Etot = -10689.9957 EKtot = 2867.6597 EPtot = -13557.6554 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.5187 EELEC = -15489.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.6203 Ewald error estimate: 0.3933E-01 ------------------------------------------------------------------------------ NSTEP = 923 TIME(PS) = 1.846 TEMP(K) = 314.93 PRESS = 0.0 Etot = -10691.1775 EKtot = 2866.6134 EPtot = -13557.7909 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.7746 EELEC = -15490.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3950 Ewald error estimate: 0.3938E-01 ------------------------------------------------------------------------------ NSTEP = 924 TIME(PS) = 1.848 TEMP(K) = 315.02 PRESS = 0.0 Etot = -10693.1128 EKtot = 2867.4155 EPtot = -13560.5283 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1993.8665 EELEC = -15494.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.7267 Ewald error estimate: 0.3934E-01 ------------------------------------------------------------------------------ NSTEP = 925 TIME(PS) = 1.850 TEMP(K) = 314.93 PRESS = 0.0 Etot = -10697.0418 EKtot = 2866.5606 EPtot = -13563.6024 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1994.9431 EELEC = -15499.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.0837 Ewald error estimate: 0.3921E-01 ------------------------------------------------------------------------------ NSTEP = 926 TIME(PS) = 1.852 TEMP(K) = 315.29 PRESS = 0.0 Etot = -10697.6885 EKtot = 2869.8937 EPtot = -13567.5822 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.9827 EELEC = -15503.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.3680 Ewald error estimate: 0.3915E-01 ------------------------------------------------------------------------------ NSTEP = 927 TIME(PS) = 1.854 TEMP(K) = 315.58 PRESS = 0.0 Etot = -10696.3129 EKtot = 2872.5223 EPtot = -13568.8352 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1996.2143 EELEC = -15504.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.5146 Ewald error estimate: 0.3905E-01 ------------------------------------------------------------------------------ NSTEP = 928 TIME(PS) = 1.856 TEMP(K) = 315.06 PRESS = 0.0 Etot = -10698.0270 EKtot = 2867.8176 EPtot = -13565.8447 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1995.0181 EELEC = -15501.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.5481 Ewald error estimate: 0.3898E-01 ------------------------------------------------------------------------------ NSTEP = 929 TIME(PS) = 1.858 TEMP(K) = 314.39 PRESS = 0.0 Etot = -10700.6002 EKtot = 2861.6847 EPtot = -13562.2849 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1992.7309 EELEC = -15495.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4675 Ewald error estimate: 0.3886E-01 ------------------------------------------------------------------------------ NSTEP = 930 TIME(PS) = 1.860 TEMP(K) = 314.24 PRESS = 0.0 Etot = -10701.3733 EKtot = 2860.3296 EPtot = -13561.7029 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1989.1510 EELEC = -15490.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.0887 Ewald error estimate: 0.3873E-01 ------------------------------------------------------------------------------ NSTEP = 931 TIME(PS) = 1.862 TEMP(K) = 314.45 PRESS = 0.0 Etot = -10700.0289 EKtot = 2862.2726 EPtot = -13562.3015 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1985.1736 EELEC = -15488.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.1970 Ewald error estimate: 0.3854E-01 ------------------------------------------------------------------------------ NSTEP = 932 TIME(PS) = 1.864 TEMP(K) = 314.94 PRESS = 0.0 Etot = -10698.4768 EKtot = 2866.7097 EPtot = -13565.1865 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1980.7563 EELEC = -15490.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.9193 Ewald error estimate: 0.3838E-01 ------------------------------------------------------------------------------ NSTEP = 933 TIME(PS) = 1.866 TEMP(K) = 315.86 PRESS = 0.0 Etot = -10699.5002 EKtot = 2875.1071 EPtot = -13574.6073 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1975.6983 EELEC = -15495.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -55.1549 Ewald error estimate: 0.3814E-01 ------------------------------------------------------------------------------ NSTEP = 934 TIME(PS) = 1.868 TEMP(K) = 317.04 PRESS = 0.0 Etot = -10701.2652 EKtot = 2885.7816 EPtot = -13587.0468 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1971.2408 EELEC = -15501.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -57.0307 Ewald error estimate: 0.3809E-01 ------------------------------------------------------------------------------ NSTEP = 935 TIME(PS) = 1.870 TEMP(K) = 318.00 PRESS = 0.0 Etot = -10703.2142 EKtot = 2894.5461 EPtot = -13597.7602 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1967.9622 EELEC = -15506.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9866 Ewald error estimate: 0.3794E-01 ------------------------------------------------------------------------------ NSTEP = 936 TIME(PS) = 1.872 TEMP(K) = 318.25 PRESS = 0.0 Etot = -10703.3221 EKtot = 2896.8184 EPtot = -13600.1404 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.1037 EELEC = -15506.7723 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4718 Ewald error estimate: 0.3798E-01 ------------------------------------------------------------------------------ NSTEP = 937 TIME(PS) = 1.874 TEMP(K) = 317.47 PRESS = 0.0 Etot = -10703.4199 EKtot = 2889.6770 EPtot = -13593.0969 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.3707 EELEC = -15500.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.2055 Ewald error estimate: 0.3811E-01 ------------------------------------------------------------------------------ NSTEP = 938 TIME(PS) = 1.876 TEMP(K) = 316.29 PRESS = 0.0 Etot = -10701.3457 EKtot = 2879.0161 EPtot = -13580.3618 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1965.5849 EELEC = -15487.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.6863 Ewald error estimate: 0.3830E-01 ------------------------------------------------------------------------------ NSTEP = 939 TIME(PS) = 1.878 TEMP(K) = 314.94 PRESS = 0.0 Etot = -10697.1624 EKtot = 2866.6569 EPtot = -13563.8193 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1966.6313 EELEC = -15470.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.4815 Ewald error estimate: 0.3853E-01 ------------------------------------------------------------------------------ NSTEP = 940 TIME(PS) = 1.880 TEMP(K) = 313.22 PRESS = 0.0 Etot = -10694.3482 EKtot = 2851.0273 EPtot = -13545.3755 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1968.5595 EELEC = -15455.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.4411 Ewald error estimate: 0.3873E-01 ------------------------------------------------------------------------------ NSTEP = 941 TIME(PS) = 1.882 TEMP(K) = 311.83 PRESS = 0.0 Etot = -10694.5966 EKtot = 2838.3909 EPtot = -13532.9876 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1971.0371 EELEC = -15445.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -58.9223 Ewald error estimate: 0.3882E-01 ------------------------------------------------------------------------------ NSTEP = 942 TIME(PS) = 1.884 TEMP(K) = 310.84 PRESS = 0.0 Etot = -10698.1752 EKtot = 2829.3956 EPtot = -13527.5709 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1973.5580 EELEC = -15441.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -59.6015 Ewald error estimate: 0.3899E-01 ------------------------------------------------------------------------------ NSTEP = 943 TIME(PS) = 1.886 TEMP(K) = 310.57 PRESS = 0.0 Etot = -10701.1600 EKtot = 2826.9412 EPtot = -13528.1012 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 1976.0771 EELEC = -15443.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 PM3ESCF= -60.7416 Ewald error estimate: 0.3905E-01 ----------------------------------------------------------------