SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:16:18 2021
No. of days remaining = 364
Empirical Formula: C64 = 64 atoms
MERS=(4,4,4) BCC SYMMETRY Z=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diamond
h=0.7 hr=guess
HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 182.47460 KCAL/MOL = 763.47373 KJ/MOL
H.o.F. per unit cell = 5.70233 KCAL, for 32 unit cells, unit cell = C2
TOTAL ENERGY = -7865.43616 EV
ELECTRONIC ENERGY = -45728796.84068 EV
CORE-CORE REPULSION = 45720931.40452 EV
VOLUME OF UNIT CELL = 5.674 CUBIC ANGSTROMS
DENSITY = 3.515 GRAMS/CC
A = 3.567 ANGSTROMS
B = 3.567 ANGSTROMS
C = 3.567 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 363.10516 ANGSTROMS**3 = 218.667 CM**3/MOLE
GRADIENT NORM = 302.53984 = 37.81748 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.890429 EV
HOMO LUMO ENERGIES (EV) = -9.890 -0.051
MOLECULAR WEIGHT = 768.7040
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 32.402 SECONDS
COMPUTATION TIME = 32.259 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC SYMMETRY Z=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diamond
h=0.7 hr=guess
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.54459556 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 4.63378668 +0 38.9424410 +0 0.0000000 +0 2 1 0
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 3 2 1
C 2.95767532 +0 58.5178460 +0 -30.0000000 +0 4 3 1
C 1.54459556 +0 58.5178460 +0 180.0000000 +0 5 4 3
C 4.63378668 +0 38.9424410 +0 120.0000000 +0 6 5 1
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 7 6 5
C 5.27579821 +0 95.6004090 +0 -73.8978860 +0 8 7 3
C 1.54459556 +0 95.6004090 +0 180.0000000 +0 9 8 7
C 4.63378668 +0 38.9424410 +0 30.0000000 +0 10 9 5
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 11 10 9
C 2.95767532 +0 58.5178460 +0 -90.0000000 +0 12 11 5
C 1.54459556 +0 58.5178460 +0 180.0000000 +0 13 12 11
C 4.63378668 +0 38.9424410 +0 120.0000000 +0 14 13 9
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 15 14 13
C 5.84774441 +0 116.1182670 +0 13.8978860 +0 16 15 11
C 1.54459556 +0 116.1182670 +0 180.0000000 +0 17 16 15
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 18 17 5
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 19 18 17
C 5.27579821 +0 95.6004090 +0 46.1021140 +0 20 19 3
C 1.54459556 +0 95.6004090 +0 180.0000000 +0 21 20 19
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 22 21 9
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 23 22 21
C 2.95767532 +0 58.5178460 +0 30.0000000 +0 24 23 5
C 1.54459556 +0 58.5178460 +0 180.0000000 +0 25 24 23
C 4.63378668 +0 38.9424410 +0 -120.0000000 +0 26 25 9
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 27 26 25
C 5.27579821 +0 95.6004090 +0 46.1021140 +0 28 27 11
C 1.54459556 +0 95.6004090 +0 180.0000000 +0 29 28 27
C 4.63378668 +0 38.9424410 +0 30.0000000 +0 30 29 25
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 31 30 29
C 5.84774441 +0 116.1182670 +0 133.8978860 +0 32 31 13
C 1.54459556 +0 116.1182670 +0 180.0000000 +0 33 32 31
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 34 33 21
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 35 34 33
C 2.95767532 +0 58.5178460 +0 60.0000000 +0 36 35 23
C 1.54459556 +0 58.5178460 +0 180.0000000 +0 37 36 35
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 38 37 25
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 39 38 37
C 5.27579821 +0 95.6004090 +0 76.1021140 +0 40 39 27
C 1.54459556 +0 95.6004090 +0 -28.2724940 +0 41 40 19
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 42 41 29
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 43 42 41
C 2.95767532 +0 58.5178460 +0 -90.0000000 +0 44 43 37
C 1.54459556 +0 58.5178460 +0 180.0000000 +0 45 44 43
C 4.63378668 +0 38.9424410 +0 30.0000000 +0 46 45 43
C 1.54459556 +0 38.9424410 +0 0.0000000 +0 47 46 25
C 5.84774441 +0 116.1182670 +0 133.8978860 +0 48 47 31
C 1.54459556 +0 116.1182670 +0 65.4161090 +0 49 48 27
C 4.63378668 +0 38.9424410 +0 -120.0000000 +0 50 49 33
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 51 50 49
C 5.27579821 +0 95.6004090 +0 76.1021140 +0 52 51 39
C 1.54459556 +0 95.6004090 +0 180.0000000 +0 53 52 51
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 54 53 41
C 1.54459556 +0 38.9424410 +0 180.0000000 +0 55 54 53
C 2.95767532 +0 58.5178460 +0 60.0000000 +0 56 55 43
C 1.54459556 +0 58.5178460 +0 -33.5573100 +0 57 56 37
C 4.63378668 +0 38.9424410 +0 -90.0000000 +0 58 57 45
C 1.54459556 +0 38.9424410 +0 0.0000000 +0 59 58 37
C 5.27579821 +0 95.6004090 +0 -73.8978860 +0 60 59 55
C 1.54459556 +0 95.6004090 +0 180.0000000 +0 61 60 59
C 4.63378668 +0 38.9424410 +0 30.0000000 +0 62 61 57
C 1.54459556 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.52231398 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.52231398 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.52231398 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.13418129 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.13418129 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.13418129 +0 0.0000000 +0 0.0000000 +0 1 67 2
2 19 3.000000000 3
2 19 1.914854216 5
2 19 3.415650255 9
2 19 3.785938897 17
2 19 1.632993162 65
2 19 4.618802154 68
2 1 4 6 8 10 12 14 16 18 20 22
2 1 24 26 28 30 32 34 36 38 40 42
2 1 44 46 48 50 52 54 56 58 60 62
2 1 64
3 1 7 11 15 19 23 27 31 35 39 43
3 1 47 51 55 59 63
5 1 13 25 37 45 57
9 1 21 29 41 53 61
17 1 33 49
65 1 66 67
68 1 69 70