******************************************************************************* ** MOPAC FOR LINUX (PUBLIC DOMAIN VERSION) MTA ATOMKI, Debrecen, 95-JUN-21 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 7.01 CALC'D. Thu Aug 20 07:31:21 2009 * ANALYT - USE ANALYTIC DERIVATIVES * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * * * * CHARGE ON SYSTEM = 0 * * * * GRADIENTS- ALL GRADIENTS TO BE PRINTED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * SCFCRT - DEFAULT SCF CRITERION REPLACED BY .100E-05 * LET - OVERRIDE SOME SAFETY CHECKS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100E-07 ***********************************************************************060BY060 AM1 ANALYT GRAD LET GNORM=1.D-8 SCFCRT=1.D-6 XYZ CHARGE=0 created by wmopcrt() for mopac ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.39500 * 1 3 C 1.39310 * 120.68867 * 2 1 4 C 1.40110 * 119.52587 * .00000 * 3 2 1 5 O 1.37419 * 117.48433 * 180.00000 * 4 3 2 6 C 1.41201 * 119.62315 * .00000 * 4 3 2 7 O 1.38101 * 116.14298 * 180.00000 * 6 4 3 8 C 1.39436 * 120.37179 * .00000 * 1 2 3 9 H 1.09946 * 120.01636 * 180.00000 * 1 2 3 10 H 1.10019 * 119.87407 * 180.00000 * 2 1 3 11 H 1.10007 * 121.31369 * 180.00000 * 3 2 1 12 H .96991 * 107.91803 * -180.00000 * 5 4 3 13 H .96678 * 107.73936 * 180.00000 * 7 6 4 14 H 1.09900 * 120.52819 * 180.00000 * 8 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000 2 C 1.3950 .0000 .0000 3 C 2.1060 1.1980 .0000 4 C 1.4100 2.4140 .0000 5 O 2.1530 3.5700 .0000 6 C -.0020 2.4100 .0000 7 O -.6140 3.6480 .0000 8 C -.7050 1.2030 .0000 9 H -.5500 -.9520 .0000 10 H 1.9430 -.9540 .0000 11 H 3.2060 1.2100 .0000 12 H 1.5380 4.3200 .0000 13 H -1.5700 3.5040 .0000 14 H -1.8040 1.2060 .0000 MOLECULAR POINT GROUP : ???? H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 21 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 C 4 O 5 C 6 ------------------------------------------------------------------------------ C 1 .000000 C 2 1.395000 .000000 C 3 2.422899 1.393099 .000000 C 4 2.795621 2.414047 1.401097 .000000 O 5 4.168970 3.649584 2.372466 1.374185 .000000 C 6 2.410001 2.785625 2.431585 1.412006 2.447371 .000000 O 7 3.699311 4.164611 3.660724 2.370513 2.768099 1.381010 C 8 1.394358 2.420167 2.811004 2.437159 3.710910 1.396803 H 9 1.099456 2.165486 3.417139 3.895068 5.268272 3.406369 H 10 2.164570 1.100191 2.158164 3.409914 4.528871 3.885810 H 11 3.426738 2.178031 1.100065 2.162228 2.584262 3.425093 H 12 4.585613 4.322366 3.173249 1.910293 .969910 2.453508 H 13 3.839651 4.590124 4.339425 3.173090 3.723585 1.911926 H 14 2.169989 3.418777 3.910008 3.433520 4.609376 2.167215 0 O 7 C 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ O 7 .000000 C 8 2.446693 .000000 H 9 4.600445 2.160567 .000000 H 10 5.264661 3.415341 2.493001 .000000 H 11 4.531693 3.911006 4.333795 2.505607 .000000 H 12 2.254482 3.840148 5.670426 5.289527 3.529068 .000000 H 13 .966784 2.458216 4.571251 5.675820 5.298359 3.213335 H 14 2.716517 1.099004 2.495893 4.324998 5.010002 4.567927 0 H 13 H 14 ------------------------------ H 13 .000000 H 14 2.309883 .000000 SCF CRITERION = .1000E-05 CYCLE: 1 TIME: .04 TIME LEFT: 3599.9 GRAD.: 2.200 HEAT:-66.32205 CYCLE: 2 TIME: .03 TIME LEFT: 3599.9 GRAD.: .568 HEAT:-66.32308 CYCLE: 3 TIME: .02 TIME LEFT: 3599.9 GRAD.: .380 HEAT:-66.32313 CYCLE: 4 TIME: .02 TIME LEFT: 3599.9 GRAD.: .387 HEAT:-66.32315 CYCLE: 5 TIME: .01 TIME LEFT: 3599.9 GRAD.: .153 HEAT:-66.32319 CYCLE: 6 TIME: .01 TIME LEFT: 3599.8 GRAD.: .080 HEAT:-66.32320 CYCLE: 7 TIME: .02 TIME LEFT: 3599.8 GRAD.: .092 HEAT:-66.32320 CYCLE: 8 TIME: .01 TIME LEFT: 3599.8 GRAD.: .065 HEAT:-66.32321 CYCLE: 9 TIME: .01 TIME LEFT: 3599.8 GRAD.: .042 HEAT:-66.32321 CYCLE: 10 TIME: .02 TIME LEFT: 3599.8 GRAD.: .030 HEAT:-66.32321 CYCLE: 11 TIME: .01 TIME LEFT: 3599.8 GRAD.: .022 HEAT:-66.32321 CYCLE: 12 TIME: .02 TIME LEFT: 3599.7 GRAD.: .016 HEAT:-66.32321 CYCLE: 13 TIME: .02 TIME LEFT: 3599.7 GRAD.: .011 HEAT:-66.32321 CYCLE: 14 TIME: .01 TIME LEFT: 3599.7 GRAD.: .008 HEAT:-66.32321 CYCLE: 15 TIME: .02 TIME LEFT: 3599.7 GRAD.: .007 HEAT:-66.32321 CYCLE: 16 TIME: .02 TIME LEFT: 3599.7 GRAD.: .009 HEAT:-66.32321 CYCLE: 17 TIME: .02 TIME LEFT: 3599.7 GRAD.: .008 HEAT:-66.32321 CYCLE: 18 TIME: .02 TIME LEFT: 3599.6 GRAD.: .012 HEAT:-66.32321 CYCLE: 19 TIME: .02 TIME LEFT: 3599.6 GRAD.: .019 HEAT:-66.32321 CYCLE: 20 TIME: .01 TIME LEFT: 3599.6 GRAD.: .012 HEAT:-66.32321 CYCLE: 21 TIME: .02 TIME LEFT: 3599.6 GRAD.: .014 HEAT:-66.32321 CYCLE: 22 TIME: .01 TIME LEFT: 3599.6 GRAD.: .010 HEAT:-66.32321 CYCLE: 23 TIME: .01 TIME LEFT: 3599.6 GRAD.: .008 HEAT:-66.32321 CYCLE: 24 TIME: .02 TIME LEFT: 3599.5 GRAD.: .013 HEAT:-66.32321 CYCLE: 25 TIME: .02 TIME LEFT: 3599.5 GRAD.: .006 HEAT:-66.32321 CYCLE: 26 TIME: .02 TIME LEFT: 3599.5 GRAD.: .007 HEAT:-66.32321 CYCLE: 27 TIME: .01 TIME LEFT: 3599.5 GRAD.: .004 HEAT:-66.32321 CYCLE: 28 TIME: .02 TIME LEFT: 3599.5 GRAD.: .007 HEAT:-66.32321 CYCLE: 29 TIME: .01 TIME LEFT: 3599.5 GRAD.: .004 HEAT:-66.32321 CYCLE: 30 TIME: .02 TIME LEFT: 3599.4 GRAD.: .004 HEAT:-66.32321 CYCLE: 31 TIME: .02 TIME LEFT: 3599.4 GRAD.: .003 HEAT:-66.32321 CYCLE: 32 TIME: .02 TIME LEFT: 3599.4 GRAD.: .003 HEAT:-66.32321 CYCLE: 33 TIME: .01 TIME LEFT: 3599.4 GRAD.: .003 HEAT:-66.32321 CYCLE: 34 TIME: .01 TIME LEFT: 3599.4 GRAD.: .002 HEAT:-66.32321 CYCLE: 35 TIME: .02 TIME LEFT: 3599.4 GRAD.: .002 HEAT:-66.32321 CYCLE: 36 TIME: .02 TIME LEFT: 3599.3 GRAD.: .002 HEAT:-66.32321 CYCLE: 37 TIME: .02 TIME LEFT: 3599.3 GRAD.: .002 HEAT:-66.32321 CYCLE: 38 TIME: .02 TIME LEFT: 3599.3 GRAD.: .001 HEAT:-66.32321 CYCLE: 39 TIME: .02 TIME LEFT: 3599.3 GRAD.: .002 HEAT:-66.32321 CYCLE: 40 TIME: .02 TIME LEFT: 3599.3 GRAD.: .002 HEAT:-66.32321 HEAT OF FORMATION IS ESSENTIALLY STATIONARY ------------------------------------------------------------------------------- AM1 ANALYT GRAD LET GNORM=1.D-8 SCFCRT=1.D-6 XYZ CHARGE=0 created by wmopcrt() for mopac PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION VERSION 7.01 Thu Aug 20 07:31:22 2009 FINAL HEAT OF FORMATION = -66.32321 KCAL TOTAL ENERGY = -1491.53165 EV ELECTRONIC ENERGY = -5828.77385 EV CORE-CORE REPULSION = 4337.24220 EV GRADIENT NORM = .00101 IONIZATION POTENTIAL = 8.88503 NO. OF FILLED LEVELS = 21 MOLECULAR WEIGHT = 110.112 SCF CALCULATIONS = 60 COMPUTATION TIME = .763 SECONDS FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 2 C CARTESIAN X .786807 .000027 KCAL/ANGSTROM 2 3 C CARTESIAN X 1.498595 -.000288 KCAL/ANGSTROM 3 3 C CARTESIAN Y -.428929 .000130 KCAL/ANGSTROM 4 4 C CARTESIAN X .802247 -.000266 KCAL/ANGSTROM 5 4 C CARTESIAN Y .786805 .000171 KCAL/ANGSTROM 6 4 C CARTESIAN Z -.000002 .000070 KCAL/ANGSTROM 7 5 O CARTESIAN X 1.544869 .000368 KCAL/ANGSTROM 8 5 O CARTESIAN Y 1.943067 .000345 KCAL/ANGSTROM 9 5 O CARTESIAN Z -.000006 -.000181 KCAL/ANGSTROM 10 6 C CARTESIAN X -.609845 -.000047 KCAL/ANGSTROM 11 6 C CARTESIAN Y .783249 .000285 KCAL/ANGSTROM 12 6 C CARTESIAN Z -.000001 -.000016 KCAL/ANGSTROM 13 7 O CARTESIAN X -1.221506 .000053 KCAL/ANGSTROM 14 7 O CARTESIAN Y 2.021335 -.000077 KCAL/ANGSTROM 15 7 O CARTESIAN Z -.000012 -.000041 KCAL/ANGSTROM 16 8 C CARTESIAN X -1.312932 .000150 KCAL/ANGSTROM 17 8 C CARTESIAN Y -.424323 -.000414 KCAL/ANGSTROM 18 8 C CARTESIAN Z .000001 -.000328 KCAL/ANGSTROM 19 9 H CARTESIAN X -1.157952 -.000071 KCAL/ANGSTROM 20 9 H CARTESIAN Y -2.578870 -.000002 KCAL/ANGSTROM 21 9 H CARTESIAN Z -.000002 -.000033 KCAL/ANGSTROM 22 10 H CARTESIAN X 1.334910 .000020 KCAL/ANGSTROM 23 10 H CARTESIAN Y -2.580720 -.000112 KCAL/ANGSTROM 24 10 H CARTESIAN Z -.000001 -.000004 KCAL/ANGSTROM 25 11 H CARTESIAN X 2.597792 -.000207 KCAL/ANGSTROM 26 11 H CARTESIAN Y -.417231 -.000012 KCAL/ANGSTROM 27 11 H CARTESIAN Z .000000 -.000148 KCAL/ANGSTROM 28 12 H CARTESIAN X .930384 .000097 KCAL/ANGSTROM 29 12 H CARTESIAN Y 2.693356 .000102 KCAL/ANGSTROM 30 12 H CARTESIAN Z .000000 .000040 KCAL/ANGSTROM 31 13 H CARTESIAN X -2.178102 -.000073 KCAL/ANGSTROM 32 13 H CARTESIAN Y 1.877313 -.000046 KCAL/ANGSTROM 33 13 H CARTESIAN Z .000065 -.000017 KCAL/ANGSTROM 34 14 H CARTESIAN X -2.411978 .000065 KCAL/ANGSTROM 35 14 H CARTESIAN Y -.421213 -.000016 KCAL/ANGSTROM 36 14 H CARTESIAN Z .000003 .000106 KCAL/ANGSTROM ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.39438 * 1 3 C 1.39350 * 120.71652 * 2 1 4 C 1.40104 * 119.48026 * .00000 * 3 2 1 5 O 1.37420 * 117.48574 * -179.99979 * 4 3 2 6 C 1.41210 * 119.65893 * .00000 * 4 3 2 7 O 1.38094 * 116.14679 * -179.99959 * 6 4 3 8 C 1.39420 * 120.39277 * .00000 * 1 2 3 9 H 1.09960 * 120.03507 * 179.99986 * 1 2 3 10 H 1.10006 * 119.88415 * -179.99993 * 2 1 3 11 H 1.09926 * 121.32626 * 179.99998 * 3 2 1 12 H .96981 * 107.97156 * -179.99955 * 5 4 3 13 H .96738 * 107.72912 * -179.99535 * 7 6 4 14 H 1.09905 * 120.55492 * -179.99988 * 8 1 2 INTERATOMIC DISTANCES 0 C 1 C 2 C 3 C 4 O 5 C 6 ------------------------------------------------------------------------------ C 1 .000000 C 2 1.394379 .000000 C 3 2.423043 1.393501 .000000 C 4 2.795299 2.413783 1.401039 .000000 O 5 4.168677 3.649593 2.372448 1.374202 .000000 C 6 2.410179 2.785605 2.432056 1.412097 2.447033 .000000 O 7 3.699560 4.164511 3.660975 2.370578 2.767482 1.380937 C 8 1.394200 2.419744 2.811530 2.437378 3.711006 1.397341 H 9 1.099596 2.165244 3.417527 3.894888 5.268127 3.406503 H 10 2.164013 1.100061 2.158007 3.409392 4.528657 3.885661 H 11 3.426036 2.177851 1.099260 2.161871 2.584503 3.424922 H 12 4.585866 4.322670 3.173567 1.910853 .969807 2.453735 H 13 3.840088 4.590250 4.340144 3.173593 3.723552 1.912173 H 14 2.170169 3.418476 3.910581 3.433737 4.609389 2.167582 0 O 7 C 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ O 7 .000000 C 8 2.447367 .000000 H 9 4.600644 2.160114 .000000 H 10 5.264425 3.414837 2.492864 .000000 H 11 4.531406 3.910730 4.333394 2.505105 .000000 H 12 2.254383 3.840884 5.670760 5.289567 3.529306 .000000 H 13 .967378 2.458872 4.571463 5.675854 5.298500 3.213816 H 14 2.717217 1.099051 2.495609 4.324655 5.009772 4.568581 0 H 13 H 14 ------------------------------ H 13 .000000 H 14 2.310394 .000000 MOLECULAR POINT GROUP : ???? EIGENVALUES -40.77463 -37.91559 -37.24311 -31.10371 -29.88439 -23.96361 -23.16209 -19.23943 -19.07029 -17.10111 -16.39449 -15.69357 -15.03699 -14.81067 -14.20790 -14.03656 -12.74011 -12.41618 -12.20121 -9.66065 -8.88503 .29689 .41486 2.69285 2.72145 3.07066 3.62858 3.83750 4.09040 4.22070 4.67912 4.75899 4.97336 5.18588 5.50975 5.65185 5.97004 6.40788 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -.1309 4.1309 2 C -.1266 4.1266 3 C -.1333 4.1333 4 C .0656 3.9344 5 O -.2489 6.2489 6 C -.0066 4.0066 7 O -.2719 6.2719 8 C -.1694 4.1694 9 H .1351 .8649 10 H .1364 .8636 11 H .1528 .8472 12 H .2356 .7644 13 H .2277 .7723 14 H .1343 .8657 DIPOLE X Y Z TOTAL POINT-CHG. -.823 -.949 .000 1.256 HYBRID -1.175 .217 .000 1.195 SUM -1.998 -.733 .000 2.128 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -.6076 -1.6269 .0000 2 C .7868 -1.6269 .0000 3 C 1.4986 -.4289 .0000 4 C .8022 .7868 .0000 5 O 1.5449 1.9431 .0000 6 C -.6098 .7832 .0000 7 O -1.2215 2.0213 .0000 8 C -1.3129 -.4243 .0000 9 H -1.1580 -2.5789 .0000 10 H 1.3349 -2.5807 .0000 11 H 2.5978 -.4172 .0000 12 H .9304 2.6934 .0000 13 H -2.1781 1.8773 .0001 14 H -2.4120 -.4212 .0000 ATOMIC ORBITAL ELECTRON POPULATIONS 1.21430 .93664 .96527 1.01472 1.21546 .93403 .97109 1.00599 1.21335 .99825 .89034 1.03138 1.19228 .86334 .87845 1.00033 1.86136 1.32330 1.15286 1.91143 1.19874 .90882 .84934 1.04970 1.86098 1.23798 1.24593 1.92701 1.21507 .98505 .90981 1.05944 .86486 .86360 .84715 .76439 .77225 .86572 TOTAL CPU TIME: .76 SECONDS == MOPAC DONE ==