SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:52:11 2021
No. of days remaining = 365
Empirical Formula: H24 O36 Si24 = 84 atoms
MERS=(1,1,1) Z=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Si8H8O12 (ICSD 75244)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4115.18971 KCAL/MOL = -17217.95373 KJ/MOL
H.o.F. per unit cell = -1371.72990 KCAL, for 3 unit cells, unit cell = H8 O12 Si8
TOTAL ENERGY = -13504.33617 EV
ELECTRONIC ENERGY = -41820561.50687 EV
CORE-CORE REPULSION = 41807057.17070 EV
VOLUME OF UNIT CELL = 1128.440 CUBIC ANGSTROMS
DENSITY = 1.875 GRAMS/CC
A = 15.506 ANGSTROMS
B = 9.121 ANGSTROMS
C = 9.252 ANGSTROMS
ALPHA = 120.398 DEGREES
BETA = 90.002 DEGREES
GAMMA = 91.018 DEGREES
GRADIENT NORM = 4.42648 = 0.48297 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.736989 EV
HOMO LUMO ENERGIES (EV) = -10.737 0.850
MOLECULAR WEIGHT = 1274.2200
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.23 GPa
Tv( 86) Pressure: 0.11 GPa
Tv( 87) Pressure: 0.05 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 5 MINUTES AND 1.992 SECONDS
COMPUTATION TIME = 4 MINUTES AND 57.699 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Si8H8O12 (ICSD 75244)
Si 0.05402893 +1 0.02632083 +1 0.01131423 +1
Si 5.42915246 +1 0.01805235 +1 0.00602306 +1
Si -10.12523289 +1 -2.61134036 +1 -4.54092588 +1
Si -4.74926016 +1 -2.61052166 +1 -4.54526581 +1
Si -5.02903984 +1 -5.24149679 +1 0.02030018 +1
Si 0.34256550 +1 -5.24851085 +1 0.01190432 +1
Si -3.23362819 +1 -2.78323178 +1 0.44722127 +1
Si -3.23556736 +1 -6.84616963 +1 1.93094995 +1
Si -3.23321357 +1 -6.09734259 +1 -2.32545667 +1
Si -6.54307475 +1 -5.07135551 +1 -4.97524785 +1
Si -6.54174316 +1 -1.00439544 +1 -6.45472760 +1
Si -6.54691913 +1 -1.75853298 +1 -2.20036139 +1
Si 1.85059280 +1 2.48243561 +1 0.43867584 +1
Si 1.84563956 +1 -1.58150332 +1 1.92166297 +1
Si 1.84780611 +1 -0.83345103 +1 -2.33410177 +1
Si -1.45288760 +1 -7.70594061 +1 -0.41559655 +1
Si -1.44782155 +1 -3.64026121 +1 -1.89783273 +1
Si -1.45076971 +1 -4.38757797 +1 2.35775102 +1
Si -8.32911589 +1 -0.15115553 +1 -4.11014899 +1
Si -8.33199020 +1 -4.21794626 +1 -2.63097322 +1
Si -8.32661174 +1 -3.46558346 +1 -6.88428703 +1
Si 3.63199449 +1 -2.43837975 +1 -0.42303868 +1
Si 3.63540215 +1 1.62235501 +1 -1.90713090 +1
Si 3.63200931 +1 0.87540353 +1 2.35060568 +1
O -4.47532361 +1 -3.76804807 +1 0.28000368 +1
O -4.47680529 +1 -6.20613902 +1 1.16469314 +1
O -4.47417594 +1 -5.75159539 +1 -1.38699360 +1
O -5.30257422 +1 -4.08424387 +1 -4.80620224 +1
O -5.30002649 +1 -1.64340523 +1 -5.68851006 +1
O -5.30454855 +1 -2.10063121 +1 -3.13803313 +1
O 0.60901945 +1 1.49846898 +1 0.27032153 +1
O 0.60329609 +1 -0.93904086 +1 1.15770926 +1
O 0.60713699 +1 -0.48769644 +1 -1.39521993 +1
O -0.21210097 +1 -6.72054712 +1 -0.24867998 +1
O -0.20572621 +1 -4.28194077 +1 -1.13351183 +1
O -0.21162730 +1 -4.73341497 +1 1.41733394 +1
O -9.56821003 +1 -1.13923345 +1 -4.28092417 +1
O -9.57341411 +1 -3.57645701 +1 -3.39587370 +1
O -9.56868926 +1 -3.12397647 +1 -5.94633171 +1
O 4.87379533 +1 -1.45454385 +1 -0.25335417 +1
O 4.87620302 +1 0.98064120 +1 -1.14044030 +1
O 4.87238337 +1 0.52976424 +1 1.41152744 +1
O -2.34458937 +1 -2.81573111 +1 -0.87332343 +1
O -2.34727398 +1 -5.68527887 +1 2.56159929 +1
O -2.34834899 +1 -7.23062867 +1 -1.64286472 +1
O -7.43418677 +1 -5.04038528 +1 -3.65644900 +1
O -7.42969355 +1 -2.16663028 +1 -7.08389707 +1
O -7.43405576 +1 -0.62576831 +1 -2.88189361 +1
O 2.73850579 +1 2.44615423 +1 -0.88220309 +1
O 2.73553829 +1 -0.42269383 +1 2.55337955 +1
O 2.73598846 +1 -1.96477866 +1 -1.65134358 +1
O -2.33924862 +1 -7.67003002 +1 0.90621473 +1
O -2.33618707 +1 -4.79990997 +1 -2.53035488 +1
O -2.33752729 +1 -3.25469384 +1 1.67573405 +1
O -7.43978116 +1 -0.18096819 +1 -5.43023476 +1
O -7.44199087 +1 -3.05846470 +1 -1.99809552 +1
O -7.43879590 +1 -4.59891913 +1 -6.20384085 +1
O 2.74167994 +1 -2.40651595 +1 0.89671953 +1
O 2.74565687 +1 0.46347277 +1 -2.54007941 +1
O 2.74555053 +1 2.00795400 +1 1.66745426 +1
H -1.40428624 +1 0.03404437 +1 0.01093630 +1
H 6.88762823 +1 0.01478354 +1 0.00549729 +1
H -11.58381001 +1 -2.61236639 +1 -4.53979588 +1
H -3.29085046 +1 -2.61007342 +1 -4.54954226 +1
H -6.48714254 +1 -5.24080009 +1 0.02546027 +1
H 1.80055593 +1 -5.25469113 +1 0.00977908 +1
H -3.69381428 +1 -1.41533272 +1 0.67304816 +1
H -3.69078343 +1 -7.72390512 +1 3.00553070 +1
H -3.68696492 +1 -6.59312410 +1 -3.62193443 +1
H -6.08280889 +1 -6.43957835 +1 -5.20067573 +1
H -6.08585947 +1 -0.12596078 +1 -7.52931651 +1
H -6.09188174 +1 -1.26175984 +1 -0.90417745 +1
H 1.39028584 +1 3.85008738 +1 0.66499334 +1
H 1.39161578 +1 -2.45767757 +1 2.99874917 +1
H 1.38743276 +1 -1.32895924 +1 -3.62885876 +1
H -0.99504666 +1 -9.07363609 +1 -0.64485013 +1
H -0.99637306 +1 -2.76261410 +1 -2.97510614 +1
H -0.99151553 +1 -3.89358126 +1 3.65329615 +1
H -8.79039191 +1 1.21551811 +1 -3.87896211 +1
H -8.78864101 +1 -5.09893709 +1 -1.55845844 +1
H -8.78375958 +1 -3.95556859 +1 -8.18183621 +1
H 4.09239429 +1 -3.80581365 +1 -0.65130764 +1
H 4.09320277 +1 2.50050962 +1 -2.98072983 +1
H 4.09068269 +1 1.36570045 +1 3.64753118 +1
Tv 15.50617896 +1 0.03909824 +1 0.04974514 +1
Tv -0.19108561 +1 -0.07171912 +1 9.11910586 +1
Tv -0.00564524 +1 8.01587741 +1 -4.61973263 +1