1 **************************************************************** * * * === G A M E S S - U K === * * * * Generalised Atomic and Molecular Electronic Structure System * * * * === SGI version 2.0 === * * * **************************************************************** job name dirk date Dec 11 1992 time 09:36:05 acct 1007 job time specified 7200 minutes main store requested 1000000 real*8 words local file name external file name status ********************************************************* ed3 a11c_ed3 new ed7 a11c_ed7 new ****************************************************************************************** * * * 3-21g optimization a11c * * * ****************************************************************************************** coordinates (a.u.) - prior to orientation ------------------------------------------------------------------------ atom x y z 1 c -3.036791 -0.103935 -3.979764 optimise 2 o -4.573139 -1.285014 -2.135391 optimise 3 c -4.714868 -0.015118 0.228657 optimise 4 c -2.231767 0.105825 1.736659 optimise 5 o -0.685971 -2.056023 1.396508 optimise 6 c 1.891616 -1.326588 1.551466 optimise 7 o 2.949863 -1.564694 -0.899510 optimise 8 c 5.616268 -1.810358 -0.888172 optimise 9 c 1.908624 1.445641 2.381056 optimise 10 c -0.555580 2.403732 1.247220 optimise 11 h -1.048798 -0.334482 -3.507333 optimise 12 h -3.365603 -1.033680 -5.788233 optimise 13 h -3.507333 1.891616 -4.168737 optimise 14 h -5.483987 1.882168 -0.011338 optimise 15 h -6.056574 -1.096041 1.358713 optimise 16 h -2.734434 0.175745 3.737879 optimise 17 h 2.866715 -2.534123 2.910179 optimise 18 h 6.169958 -3.545127 0.077479 optimise 19 h 6.272003 -1.912403 -2.838369 optimise 20 h 6.515778 -0.198421 0.024566 optimise 21 h 3.537568 2.500108 1.693195 optimise 22 h 1.816027 1.547686 4.438968 optimise 23 h -0.304246 2.759001 -0.763450 optimise 24 h -1.245330 4.100707 2.193973 optimise ------------------------------------------------------------------------ --------------------- this is a startup job --------------------- dump file on ed3 starting at block 1 scratch file on ed7 starting at block 1 --------------------------------------------------------------------------------------------------------------------------------- ****************** molecular symmetry ****************** molecular point group c1 order of principal axis 0 symmetry points : point 1 : 0.0000000 0.0000000 0.0000000 point 2 : 0.0000000 0.0000000 0.0000000 point 3 : 0.0000000 0.0000000 0.0000000 directional parameter - --------------------------------------------------------------------------------------------------------------------------------- ****************** molecular geometry ****************** ************************************* * basis selected is sv 3-21g * ************************************* ******************************************************************************* * * * atom atomic coordinates number of * * charge x y z shells * * * ******************************************************************************* * * * * * c 6.0 -3.4801285 3.1192312 1.3081254 3 * * 1s 2sp 2sp * * * * * * o 8.0 -4.5041602 1.7389736 -0.7420630 3 * * 1s 2sp 2sp * * * * * * c 6.0 -4.3329111 -0.9343763 -0.5291742 3 * * 1s 2sp 2sp * * * * * * c 6.0 -1.6374721 -2.0241407 -0.5680138 3 * * 1s 2sp 2sp * * * * * * o 8.0 0.0400657 -0.6309892 -2.1248595 3 * * 1s 2sp 2sp * * * * * * c 6.0 2.5066512 -0.7361502 -1.0736986 3 * * 1s 2sp 2sp * * * * * * o 8.0 3.1023958 1.7115161 -0.1583409 3 * * 1s 2sp 2sp * * * * * * c 6.0 5.7336266 2.1471207 0.0805408 3 * * 1s 2sp 2sp * * * * * * c 6.0 2.3811843 -2.6190607 1.1200809 3 * * 1s 2sp 2sp * * * * * * c 6.0 -0.3414255 -2.3068810 1.9951592 3 * * 1s 2sp 2sp * * * * * * h 1.0 -1.4256361 3.0444761 1.2641926 2 * * 1s 1s * * * * * * h 1.0 -4.0424007 5.0906186 1.1066705 2 * * 1s 1s * * * * * * h 1.0 -4.1901350 2.4111905 3.1064343 2 * * 1s 1s * * * * * * h 1.0 -5.3333981 -1.5947291 1.1476663 2 * * 1s 1s * * * * * * h 1.0 -5.3126420 -1.6854901 -2.1788875 2 * * 1s 1s * * * * * * h 1.0 -1.7577367 -3.9248603 -1.3650386 2 * * 1s 1s * * * * * * h 1.0 3.8451248 -1.3419297 -2.5216563 2 * * 1s 1s * * * * * * h 1.0 6.6433592 2.0577601 -1.7668568 2 * * 1s 1s * * * * * * h 1.0 6.0163942 4.0347492 0.8555086 2 * * 1s 1s * * * * * * h 1.0 6.6102823 0.7788518 1.3453982 2 * * 1s 1s * * * * * * h 1.0 3.7276377 -2.2192012 2.6253016 2 * * 1s 1s * * * * * * h 1.0 2.6684246 -4.5310501 0.4019028 2 * * 1s 1s * * * * * * h 1.0 -0.5140835 -0.6044042 3.1370598 2 * * 1s 1s * * * * * * h 1.0 -1.0187511 -3.9464442 3.0462927 2 * * 1s 1s * * * ******************************************************************************* ******************* molecular basis set ******************* ============================== contracted primitive functions ============================== atom shell type prim exponents contraction coefficients ================================================================================================================= c 1 1s 1 172.256000 2.093132 ( 0.061767 ) 1 1s 2 25.910900 2.936751 ( 0.358794 ) 1 1s 3 5.533350 1.801737 ( 0.700713 ) 2 2sp 4 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 2 2sp 5 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 3 2sp 6 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) o 4 1s 7 322.037000 3.209593 ( 0.059239 ) 4 1s 8 48.430800 4.599140 ( 0.351500 ) 4 1s 9 10.420600 2.925183 ( 0.707658 ) 5 2sp 10 7.402940 -1.293695 ( -0.404453 ) 4.257230 ( 0.244586 ) 5 2sp 11 1.576200 1.224712 ( 1.221560 ) 2.149757 ( 0.853955 ) 6 2sp 12 0.373684 0.340634 ( 1.000000 ) 0.416458 ( 1.000000 ) c 7 1s 13 172.256000 2.093132 ( 0.061767 ) 7 1s 14 25.910900 2.936751 ( 0.358794 ) 7 1s 15 5.533350 1.801737 ( 0.700713 ) 8 2sp 16 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 8 2sp 17 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 9 2sp 18 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) c 10 1s 19 172.256000 2.093132 ( 0.061767 ) 10 1s 20 25.910900 2.936751 ( 0.358794 ) 10 1s 21 5.533350 1.801737 ( 0.700713 ) 11 2sp 22 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 11 2sp 23 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 12 2sp 24 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) o 13 1s 25 322.037000 3.209593 ( 0.059239 ) 13 1s 26 48.430800 4.599140 ( 0.351500 ) 13 1s 27 10.420600 2.925183 ( 0.707658 ) 14 2sp 28 7.402940 -1.293695 ( -0.404453 ) 4.257230 ( 0.244586 ) 14 2sp 29 1.576200 1.224712 ( 1.221560 ) 2.149757 ( 0.853955 ) 15 2sp 30 0.373684 0.340634 ( 1.000000 ) 0.416458 ( 1.000000 ) c 16 1s 31 172.256000 2.093132 ( 0.061767 ) 16 1s 32 25.910900 2.936751 ( 0.358794 ) 16 1s 33 5.533350 1.801737 ( 0.700713 ) 17 2sp 34 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 17 2sp 35 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 18 2sp 36 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) o 19 1s 37 322.037000 3.209593 ( 0.059239 ) 19 1s 38 48.430800 4.599140 ( 0.351500 ) 19 1s 39 10.420600 2.925183 ( 0.707658 ) 20 2sp 40 7.402940 -1.293695 ( -0.404453 ) 4.257230 ( 0.244586 ) 20 2sp 41 1.576200 1.224712 ( 1.221560 ) 2.149757 ( 0.853955 ) 21 2sp 42 0.373684 0.340634 ( 1.000000 ) 0.416458 ( 1.000000 ) c 22 1s 43 172.256000 2.093132 ( 0.061767 ) 22 1s 44 25.910900 2.936751 ( 0.358794 ) 22 1s 45 5.533350 1.801737 ( 0.700713 ) 23 2sp 46 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 23 2sp 47 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 24 2sp 48 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) c 25 1s 49 172.256000 2.093132 ( 0.061767 ) 25 1s 50 25.910900 2.936751 ( 0.358794 ) 25 1s 51 5.533350 1.801737 ( 0.700713 ) 26 2sp 52 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 26 2sp 53 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 27 2sp 54 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) c 28 1s 55 172.256000 2.093132 ( 0.061767 ) 28 1s 56 25.910900 2.936751 ( 0.358794 ) 28 1s 57 5.533350 1.801737 ( 0.700713 ) 29 2sp 58 3.664980 -0.747384 ( -0.395897 ) 1.709178 ( 0.236460 ) 29 2sp 59 0.770545 0.712661 ( 1.215840 ) 0.885622 ( 0.860619 ) 30 2sp 60 0.195857 0.209828 ( 1.000000 ) 0.185722 ( 1.000000 ) h 31 1s 61 5.447178 0.397151 ( 0.156285 ) 31 1s 62 0.824547 0.557920 ( 0.904691 ) 32 1s 63 0.183192 0.199567 ( 1.000000 ) h 33 1s 64 5.447178 0.397151 ( 0.156285 ) 33 1s 65 0.824547 0.557920 ( 0.904691 ) 34 1s 66 0.183192 0.199567 ( 1.000000 ) h 35 1s 67 5.447178 0.397151 ( 0.156285 ) 35 1s 68 0.824547 0.557920 ( 0.904691 ) 36 1s 69 0.183192 0.199567 ( 1.000000 ) h 37 1s 70 5.447178 0.397151 ( 0.156285 ) 37 1s 71 0.824547 0.557920 ( 0.904691 ) 38 1s 72 0.183192 0.199567 ( 1.000000 ) h 39 1s 73 5.447178 0.397151 ( 0.156285 ) 39 1s 74 0.824547 0.557920 ( 0.904691 ) 40 1s 75 0.183192 0.199567 ( 1.000000 ) h 41 1s 76 5.447178 0.397151 ( 0.156285 ) 41 1s 77 0.824547 0.557920 ( 0.904691 ) 42 1s 78 0.183192 0.199567 ( 1.000000 ) h 43 1s 79 5.447178 0.397151 ( 0.156285 ) 43 1s 80 0.824547 0.557920 ( 0.904691 ) 44 1s 81 0.183192 0.199567 ( 1.000000 ) h 45 1s 82 5.447178 0.397151 ( 0.156285 ) 45 1s 83 0.824547 0.557920 ( 0.904691 ) 46 1s 84 0.183192 0.199567 ( 1.000000 ) h 47 1s 85 5.447178 0.397151 ( 0.156285 ) 47 1s 86 0.824547 0.557920 ( 0.904691 ) 48 1s 87 0.183192 0.199567 ( 1.000000 ) h 49 1s 88 5.447178 0.397151 ( 0.156285 ) 49 1s 89 0.824547 0.557920 ( 0.904691 ) 50 1s 90 0.183192 0.199567 ( 1.000000 ) h 51 1s 91 5.447178 0.397151 ( 0.156285 ) 51 1s 92 0.824547 0.557920 ( 0.904691 ) 52 1s 93 0.183192 0.199567 ( 1.000000 ) h 53 1s 94 5.447178 0.397151 ( 0.156285 ) 53 1s 95 0.824547 0.557920 ( 0.904691 ) 54 1s 96 0.183192 0.199567 ( 1.000000 ) h 55 1s 97 5.447178 0.397151 ( 0.156285 ) 55 1s 98 0.824547 0.557920 ( 0.904691 ) 56 1s 99 0.183192 0.199567 ( 1.000000 ) h 57 1s 100 5.447178 0.397151 ( 0.156285 ) 57 1s 101 0.824547 0.557920 ( 0.904691 ) 58 1s 102 0.183192 0.199567 ( 1.000000 ) ================================================================================================================= total number of shells 58 total number of basis functions 118 number of electrons 80 charge of molecule 0 state multiplicity 1 number of occupied orbitals (alpha) 40 number of occupied orbitals (beta ) 40 total number of atoms 24 **************************************************** * JOB OPTIONS in EFFECT * **************************************************** * RUN TYPE optxyz * * SCF TYPE rhf * * Molecular orbital starting point extguess * * Route a-vectors to section 1 * **************************************************** * Direct-scf *** compute integrals each iteration ** **************************************************** * prefactor tolerance 0.10E-07 to iter 3 ** * 0.10E-07 to iter 6 ** * 0.10E-07 to iter 999 ** * delta density used when delta <= 0.10E-07 ** * delta factor for tolerance 0.10E+00 ** * integral magnitudes analysed (t/f) F ** **************************************************** ****************************************************** * SCF CONVERGENCE CONTROLS in EFFECT * ****************************************************** * Wavefunction convergence 1.0e-6 * * Level shifting * * Input level shifters specified * * Level shifter = 1.000 to cycle 4 then 2.800 * * Commence diis treatment at threshold of 0.10000 * * Finish diis when residuum less than 0.100000E-11 * ****************************************************** ********************************************************** * optimisation options in effect * ********************************************************** * convergence threshold in optimization run 0.001 * ********************************************************** **************************************************** * 2-electron integral options * **************************************************** * prefactor tolerance for integrals 1.0e-20 * * integral cutoff 1.0e- 9 * * starting shells 1 1 1 1 * * generate integrals in non-supermatrix form * * apply schwarz inequality screening * **************************************************** --------------------------------------------------------------------------------------------------------------------------------- =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.6752617 1-11 2.0563213 1-12 2.0598792 1-13 2.0589671 2--3 2.6872750 3--4 2.9076600 3-14 2.0612700 (1.4156871) (1.0881581) (1.0900408) (1.0895582) (1.4220443) (1.5386670) (1.0907768) 3-15 2.0604850 4--5 2.6793232 4-10 2.8860934 4-16 2.0645694 5--6 2.6832894 6--7 2.6802727 6--9 2.8937454 (1.0903614) (1.4178364) (1.5272544) (1.0925228) (1.4199352) (1.4183388) (1.5313037) 6-17 2.0627801 7--8 2.6777213 8-18 2.0611834 8-19 2.0600179 8-20 2.0592593 9-10 2.8767729 9-21 2.0587651 (1.0915759) (1.4169887) (1.0907309) (1.0901142) (1.0897128) (1.5223222) (1.0894512) 9-22 2.0625204 10-23 2.0572250 10-24 2.0619940 (1.0914385) (1.0886363) (1.0911599) =========== bond angles =========== 1--2--3 115.350601 2--1-11 110.322789 2--1-12 108.320744 2--1-13 111.095122 2--3--4 115.522489 2--3-14 110.623001 2--3-15 105.599711 3--4--5 113.159460 3--4-10 116.176893 3--4-16 107.229698 4--3-14 109.922317 4--3-15 107.065403 4--5--6 109.119313 4-10--9 99.525105 4-10-23 111.974909 4-10-24 112.526803 5--4-10 106.607988 5--4-16 106.909004 5--6--7 107.596788 5--6--9 106.417204 5--6-17 109.450532 6--7--8 113.418082 6--9-10 101.597307 6--9-21 113.549542 6--9-22 109.461769 7--6--9 110.178337 7--6-17 111.326796 7--8-18 110.285036 7--8-19 108.512164 7--8-20 111.409320 9--6-17 111.666198 9-10-23 109.759909 9-10-24 112.312396 10--4-16 106.189900 10--9-21 112.054355 10--9-22 109.774559 11--1-12 107.783643 11--1-13 110.529416 12--1-13 108.687056 14--3-15 107.683063 18--8-19 108.440407 18--8-20 109.500802 19--8-20 108.622932 21--9-22 110.093171 23-10-24 110.334376 =============== dihedral angles =============== 11--1--2--3 -73.065451 12--1--2--3 169.177511 13--1--2--3 49.870722 1--2--3--4 65.690997 1--2--3-14 -59.979958 1--2--3-15 -176.213664 2--3--4--5 33.376157 2--3--4-10 -90.449922 2--3--4-16 151.013045 14--3--4--5 159.405306 14--3--4-10 35.579227 14--3--4-16 -82.957806 15--3--4--5 -83.900585 15--3--4-10 152.273336 15--3--4-16 33.736303 3--4--5--6 -147.516365 10--4--5--6 -18.592700 16--4--5--6 94.659431 3--4-10--9 163.603630 3--4-10-23 47.667445 3--4-10-24 -77.294971 5--4-10--9 36.451608 5--4-10-23 -79.484577 5--4-10-24 155.553007 16--4-10--9 -77.292015 16--4-10-23 166.771800 16--4-10-24 41.809383 4--5--6--7 110.577187 4--5--6--9 -7.502906 4--5--6-17 -128.315952 5--6--7--8 158.122809 9--6--7--8 -86.254247 17--6--7--8 38.199163 5--6--9-10 30.227516 5--6--9-21 150.730275 5--6--9-22 -85.801009 7--6--9-10 -86.135410 7--6--9-21 34.367349 7--6--9-22 157.836065 17--6--9-10 149.606725 17--6--9-21 -89.890516 17--6--9-22 33.578200 6--7--8-18 -63.401645 6--7--8-19 177.952529 6--7--8-20 58.414170 6--9-10--4 -38.995901 6--9-10-23 78.613926 6--9-10-24 -158.255703 21--9-10--4 -160.543775 21--9-10-23 -42.933947 21--9-10-24 80.196424 22--9-10--4 76.803157 22--9-10-23 -165.587016 22--9-10-24 -42.456645 ***************** vector generation ***************** ************************************************************ no symmetry elements have been recognised in the current coordinate system ..... ************************************************************ ============================== irrep no. of symmetry adapted basis functions ============================== 1 118 ============================= initial guess orbitals generated with extended basis set option --------------------------------------------------------------------------------------------------------------------------------- ********************* geometry optimization ********************* convergence threshold on gradient = 0.00100 maximum number of calculations = 200 restriction distance on coordinates = 0.20000 ================================================================================================================================= commence scf/gradient treatment at 38.19 seconds search 0 ******************* point 0 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.480128 3.119231 1.308125 2 o -4.504160 1.738974 -0.742063 3 c -4.332911 -0.934376 -0.529174 4 c -1.637472 -2.024141 -0.568014 5 o 0.040066 -0.630989 -2.124859 6 c 2.506651 -0.736150 -1.073699 7 o 3.102396 1.711516 -0.158341 8 c 5.733627 2.147121 0.080541 9 c 2.381184 -2.619061 1.120081 10 c -0.341425 -2.306881 1.995159 11 h -1.425636 3.044476 1.264193 12 h -4.042401 5.090619 1.106671 13 h -4.190135 2.411190 3.106434 14 h -5.333398 -1.594729 1.147666 15 h -5.312642 -1.685490 -2.178887 16 h -1.757737 -3.924860 -1.365039 17 h 3.845125 -1.341930 -2.521656 18 h 6.643359 2.057760 -1.766857 19 h 6.016394 4.034749 0.855509 20 h 6.610282 0.778852 1.345398 21 h 3.727638 -2.219201 2.625302 22 h 2.668425 -4.531050 0.401903 23 h -0.514084 -0.604404 3.137060 24 h -1.018751 -3.946444 3.046293 ================================================================================================================================= =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.6752617 1-11 2.0563213 1-12 2.0598792 1-13 2.0589671 2--3 2.6872750 3--4 2.9076600 3-14 2.0612700 (1.4156871) (1.0881581) (1.0900408) (1.0895582) (1.4220443) (1.5386670) (1.0907768) 3-15 2.0604850 4--5 2.6793232 4-10 2.8860934 4-16 2.0645694 5--6 2.6832894 6--7 2.6802727 6--9 2.8937454 (1.0903614) (1.4178364) (1.5272544) (1.0925228) (1.4199352) (1.4183388) (1.5313037) 6-17 2.0627801 7--8 2.6777213 8-18 2.0611834 8-19 2.0600179 8-20 2.0592593 9-10 2.8767729 9-21 2.0587651 (1.0915759) (1.4169887) (1.0907309) (1.0901142) (1.0897128) (1.5223222) (1.0894512) 9-22 2.0625204 10-23 2.0572250 10-24 2.0619940 (1.0914385) (1.0886363) (1.0911599) =========== bond angles =========== 1--2--3 115.350601 2--1-11 110.322789 2--1-12 108.320744 2--1-13 111.095122 2--3--4 115.522489 2--3-14 110.623001 2--3-15 105.599711 3--4--5 113.159460 3--4-10 116.176893 3--4-16 107.229698 4--3-14 109.922317 4--3-15 107.065403 4--5--6 109.119313 4-10--9 99.525105 4-10-23 111.974909 4-10-24 112.526803 5--4-10 106.607988 5--4-16 106.909004 5--6--7 107.596788 5--6--9 106.417204 5--6-17 109.450532 6--7--8 113.418082 6--9-10 101.597307 6--9-21 113.549542 6--9-22 109.461769 7--6--9 110.178337 7--6-17 111.326796 7--8-18 110.285036 7--8-19 108.512164 7--8-20 111.409320 9--6-17 111.666198 9-10-23 109.759909 9-10-24 112.312396 10--4-16 106.189900 10--9-21 112.054355 10--9-22 109.774559 11--1-12 107.783643 11--1-13 110.529416 12--1-13 108.687056 14--3-15 107.683063 18--8-19 108.440407 18--8-20 109.500802 19--8-20 108.622932 21--9-22 110.093171 23-10-24 110.334376 =============== dihedral angles =============== 11--1--2--3 -73.065451 12--1--2--3 169.177511 13--1--2--3 49.870722 1--2--3--4 65.690997 1--2--3-14 -59.979958 1--2--3-15 -176.213664 2--3--4--5 33.376157 2--3--4-10 -90.449922 2--3--4-16 151.013045 14--3--4--5 159.405306 14--3--4-10 35.579227 14--3--4-16 -82.957806 15--3--4--5 -83.900585 15--3--4-10 152.273336 15--3--4-16 33.736303 3--4--5--6 -147.516365 10--4--5--6 -18.592700 16--4--5--6 94.659431 3--4-10--9 163.603630 3--4-10-23 47.667445 3--4-10-24 -77.294971 5--4-10--9 36.451608 5--4-10-23 -79.484577 5--4-10-24 155.553007 16--4-10--9 -77.292015 16--4-10-23 166.771800 16--4-10-24 41.809383 4--5--6--7 110.577187 4--5--6--9 -7.502906 4--5--6-17 -128.315952 5--6--7--8 158.122809 9--6--7--8 -86.254247 17--6--7--8 38.199163 5--6--9-10 30.227516 5--6--9-21 150.730275 5--6--9-22 -85.801009 7--6--9-10 -86.135410 7--6--9-21 34.367349 7--6--9-22 157.836065 17--6--9-10 149.606725 17--6--9-21 -89.890516 17--6--9-22 33.578200 6--7--8-18 -63.401645 6--7--8-19 177.952529 6--7--8-20 58.414170 6--9-10--4 -38.995901 6--9-10-23 78.613926 6--9-10-24 -158.255703 21--9-10--4 -160.543775 21--9-10-23 -42.933947 21--9-10-24 80.196424 22--9-10--4 76.803157 22--9-10-23 -165.587016 22--9-10-24 -42.456645 --------------------------------------------------------------------------------------------------------------------------------- *************************************** direct closed-shell rhf scf calculation - v1.1 *************************************** output section 171 to block 391 section length 64 ----- nuclear energy ----- = 606.589392532628 convergence data ================ maximum number of iterations = 500 method of convergence = 5 convergence criterion =1.0e- 6 punch out option = 0 integral prefactor tolerance = 0.10E-07 ************************* dlnmxd = 0.7630800386 using full density matrix dlnmxd = 0.7630800386 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 40.60 seconds schwarz inequality overhead: 5107 integrals, t= 0.66 seconds schwarz inequality test skipped 935299 integral blocks end of 2-electron integral evaluation at 364.00 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 1 1 -480.02997292 -1086.61936545 -1086.61936545 0.61161226 1.000 1.000 0.000000000 340.140 378.670 ************************* dlnmxd = 0.0739081712 using full density matrix dlnmxd = 0.8157464591 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 378.78 seconds schwarz inequality test skipped 939622 integral blocks end of 2-electron integral evaluation at 722.85 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 2 2 -491.45663123 -1098.04602377 -11.42665832 0.21424210 1.000 1.000 0.000000000 355.160 733.830 ************************* dlnmxd = -1.3405811957 using full density matrix dlnmxd = 0.9046120226 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 733.95 seconds schwarz inequality test skipped 939731 integral blocks end of 2-electron integral evaluation at 1084.73 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 3 3 -493.45280087 -1100.04219340 -1.99616964 0.18470424 1.000 0.000 0.000000000 363.200 1097.030 ************************* dlnmxd = -1.1356415995 using full density matrix dlnmxd = 0.7733913840 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 1097.12 seconds schwarz inequality test skipped 940393 integral blocks end of 2-electron integral evaluation at 1439.11 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 4 4 -494.46480301 -1101.05419554 -1.01200214 0.09671333 1.000 0.000 0.000000000 353.380 1450.410 ************************* dlnmxd = -0.8703989086 using full density matrix dlnmxd = 0.7251443634 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 1450.50 seconds schwarz inequality test skipped 941435 integral blocks end of 2-electron integral evaluation at 1770.25 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 5 5 -494.80199569 -1101.39138823 -0.33719269 0.04655070 2.800 0.000 0.000000000 331.030 1781.440 ************************* dlnmxd = -1.9341929275 using full density matrix dlnmxd = 0.7243290824 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 1781.55 seconds schwarz inequality test skipped 941856 integral blocks end of 2-electron integral evaluation at 2100.57 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 6 6 -494.87866094 -1101.46805348 -0.07666525 0.03890117 2.800 0.000 0.000000000 327.070 2108.510 ************************* dlnmxd = -2.0914206741 using full density matrix dlnmxd = 0.7237127520 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 2108.63 seconds schwarz inequality test skipped 942292 integral blocks end of 2-electron integral evaluation at 2428.70 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 7 0 -494.92610763 -1101.51550016 -0.04744668 0.03024287 0.000 0.000 0.002180793 328.880 2437.390 ************************* dlnmxd = -0.7601972535 using full density matrix dlnmxd = 0.7221529439 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 2437.49 seconds schwarz inequality test skipped 944651 integral blocks end of 2-electron integral evaluation at 2758.65 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 8 1 -495.00925130 -1101.59864383 -0.08314367 0.00146393 0.000 0.000 0.000127028 329.800 2767.190 ************************* dlnmxd = -5.1503689954 using full density matrix dlnmxd = 0.7222245891 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 2767.29 seconds schwarz inequality test skipped 944742 integral blocks end of 2-electron integral evaluation at 3091.06 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 9 2 -495.00947907 -1101.59887160 -0.00022777 0.00044365 0.000 0.000 0.000016713 332.650 3099.840 ************************* dlnmxd = -6.8908359837 using full density matrix dlnmxd = 0.7222325592 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 3099.95 seconds schwarz inequality test skipped 944735 integral blocks end of 2-electron integral evaluation at 3425.45 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 10 3 -495.00949423 -1101.59888676 -0.00001516 0.00014925 0.000 0.000 0.000001233 336.020 3435.860 ************************* dlnmxd = -7.5068888426 using full density matrix dlnmxd = 0.7222432785 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 3435.92 seconds schwarz inequality test skipped 944730 integral blocks end of 2-electron integral evaluation at 3763.45 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 11 4 -495.00949677 -1101.59888931 -0.00000254 0.00004251 0.000 0.000 0.000000148 336.530 3772.390 ************************* dlnmxd = -8.7209822465 using full density matrix dlnmxd = 0.7222444730 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 3772.50 seconds schwarz inequality test skipped 944730 integral blocks end of 2-electron integral evaluation at 4116.76 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 12 5 -495.00949696 -1101.59888949 -0.00000019 0.00001199 0.000 0.000 0.000000009 353.920 4126.310 ************************* dlnmxd = -9.9237307225 using full density matrix dlnmxd = 0.7222440447 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 4126.43 seconds schwarz inequality test skipped 944729 integral blocks end of 2-electron integral evaluation at 4466.37 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 13 6 -495.00949698 -1101.59888951 -0.00000002 0.00000323 0.000 0.000 0.000000001 348.910 4475.220 ************************* dlnmxd = -11.2421612901 using full density matrix dlnmxd = 0.7222440616 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 4475.33 seconds schwarz inequality test skipped 944728 integral blocks end of 2-electron integral evaluation at 4823.65 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 14 7 -495.00949698 -1101.59888951 0.00000000 0.00000141 0.000 0.000 0.000000000 357.030 4832.250 ************************* dlnmxd = -12.4751847213 using full density matrix dlnmxd = 0.7222439745 dlntol = 18.4206807440 ************************* commence 2-electron integral evaluation at 4832.44 seconds schwarz inequality test skipped 944728 integral blocks end of 2-electron integral evaluation at 5175.39 seconds ================================================================================================================================= cycle total electronic e conv. tester virtual damping diis del(t) time energy energy shift ================================================================================================================================= 15 8 -495.00949698 -1101.59888951 0.00000000 0.00000050 0.000 0.000 0.000000000 346.250 5178.500 ---------------- energy converged ---------------- -------------- final energies after 15 cycles at 5178.50 seconds -------------- electronic energy -1101.59888951 nuclear energy 606.58939253 total energy -495.00949698 =============================================== m.o. irrep orbital energy orbital occupancy =============================================== 1 1 -20.45753866 2.0000000 2 1 -20.45629402 2.0000000 3 1 -20.43328094 2.0000000 4 1 -11.28355747 2.0000000 5 1 -11.22567680 2.0000000 6 1 -11.22242956 2.0000000 7 1 -11.21478952 2.0000000 8 1 -11.19292405 2.0000000 9 1 -11.17615713 2.0000000 10 1 -11.17321073 2.0000000 11 1 -1.42057387 2.0000000 12 1 -1.35822204 2.0000000 13 1 -1.34408999 2.0000000 14 1 -1.08322213 2.0000000 15 1 -1.03045939 2.0000000 16 1 -0.95495654 2.0000000 17 1 -0.92542765 2.0000000 18 1 -0.86763005 2.0000000 19 1 -0.81312682 2.0000000 20 1 -0.78578677 2.0000000 21 1 -0.71516574 2.0000000 22 1 -0.69206886 2.0000000 23 1 -0.65599899 2.0000000 24 1 -0.64521798 2.0000000 25 1 -0.63894006 2.0000000 26 1 -0.62983530 2.0000000 27 1 -0.60991202 2.0000000 28 1 -0.58937574 2.0000000 29 1 -0.56916488 2.0000000 30 1 -0.54870356 2.0000000 31 1 -0.53095713 2.0000000 32 1 -0.52115650 2.0000000 33 1 -0.51196265 2.0000000 34 1 -0.49845082 2.0000000 35 1 -0.48562026 2.0000000 36 1 -0.46379348 2.0000000 37 1 -0.43039592 2.0000000 38 1 -0.42553301 2.0000000 39 1 -0.41159678 2.0000000 40 1 -0.38537748 2.0000000 41 1 0.24350286 0.0000000 42 1 0.26310558 0.0000000 43 1 0.27258036 0.0000000 44 1 0.29627466 0.0000000 45 1 0.30451622 0.0000000 46 1 0.30711317 0.0000000 47 1 0.32676882 0.0000000 48 1 0.34001438 0.0000000 49 1 0.34167850 0.0000000 50 1 0.34858364 0.0000000 51 1 0.35548789 0.0000000 52 1 0.36535079 0.0000000 53 1 0.37792118 0.0000000 54 1 0.38420642 0.0000000 55 1 0.38980999 0.0000000 56 1 0.39293904 0.0000000 57 1 0.40883017 0.0000000 58 1 0.42403499 0.0000000 59 1 0.45604177 0.0000000 60 1 0.47228328 0.0000000 61 1 0.47908332 0.0000000 62 1 0.50834832 0.0000000 63 1 0.54740759 0.0000000 64 1 0.60389654 0.0000000 65 1 0.87125572 0.0000000 66 1 0.92459906 0.0000000 67 1 0.93321132 0.0000000 68 1 0.94165674 0.0000000 69 1 0.96152661 0.0000000 70 1 0.97441845 0.0000000 71 1 0.98353611 0.0000000 72 1 0.99175402 0.0000000 73 1 0.99410161 0.0000000 74 1 1.01730679 0.0000000 75 1 1.03935397 0.0000000 76 1 1.04692696 0.0000000 77 1 1.07443717 0.0000000 78 1 1.09790969 0.0000000 79 1 1.13174216 0.0000000 80 1 1.14925842 0.0000000 81 1 1.17461441 0.0000000 82 1 1.23260294 0.0000000 83 1 1.24907862 0.0000000 84 1 1.27194117 0.0000000 85 1 1.28873747 0.0000000 86 1 1.30347792 0.0000000 87 1 1.31103425 0.0000000 88 1 1.31628968 0.0000000 89 1 1.32423599 0.0000000 90 1 1.33572189 0.0000000 91 1 1.35632076 0.0000000 92 1 1.37744209 0.0000000 93 1 1.39034952 0.0000000 94 1 1.39389332 0.0000000 95 1 1.41466601 0.0000000 96 1 1.42520703 0.0000000 97 1 1.48809501 0.0000000 98 1 1.54333774 0.0000000 99 1 1.59807111 0.0000000 100 1 1.76895880 0.0000000 101 1 1.82308016 0.0000000 102 1 1.99049352 0.0000000 103 1 2.00697683 0.0000000 104 1 2.04287698 0.0000000 105 1 2.08293132 0.0000000 106 1 2.09965283 0.0000000 107 1 2.11534449 0.0000000 108 1 2.16951219 0.0000000 109 1 2.22687344 0.0000000 110 1 2.31744773 0.0000000 111 1 2.39610766 0.0000000 112 1 2.45367416 0.0000000 113 1 2.50109369 0.0000000 114 1 2.57672054 0.0000000 115 1 2.70932574 0.0000000 116 1 3.46743345 0.0000000 117 1 3.53360918 0.0000000 118 1 3.85668684 0.0000000 =============================================== --------------------------------------------------------------------------------------------------------------------------------- ------------ eigenvectors ------------ -20.4575 -20.4563 -20.4333 -11.2836 -11.2257 -11.2224 -11.2148 -11.1929 -11.1762 -11.1732 -1.4206 -1.3582 1 2 3 4 5 6 7 8 9 10 11 12 1 1 c s 0.0000 0.0000 -0.0005 0.0005 0.0009 -0.0004 0.0110 0.9871 0.0002 -0.0009 0.0054 0.0429 2 1 c s -0.0002 0.0000 -0.0016 0.0004 0.0002 -0.0002 0.0036 0.0991 0.0000 0.0001 -0.0072 -0.0452 3 1 c x -0.0001 0.0000 -0.0007 0.0001 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0002 0.0011 0.0164 4 1 c y 0.0000 0.0002 -0.0014 0.0000 -0.0003 0.0000 -0.0012 -0.0007 -0.0001 -0.0002 0.0035 0.0265 5 1 c z 0.0000 0.0001 -0.0015 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0037 0.0319 6 1 c s 0.0007 -0.0010 0.0133 -0.0014 0.0005 0.0004 -0.0074 -0.0682 0.0006 0.0008 0.0005 -0.0729 7 1 c x 0.0005 0.0001 -0.0027 -0.0010 0.0000 0.0002 -0.0003 -0.0025 0.0006 -0.0005 0.0027 -0.0066 8 1 c y -0.0001 -0.0003 -0.0032 -0.0001 0.0008 0.0000 0.0075 0.0000 0.0005 0.0011 -0.0004 -0.0041 9 1 c z -0.0002 0.0002 -0.0048 -0.0002 0.0005 -0.0001 -0.0003 -0.0027 -0.0002 0.0000 -0.0001 -0.0012 10 2 o s -0.0001 0.0027 0.9836 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0184 0.1351 11 2 o s 0.0000 0.0006 0.0990 -0.0002 -0.0004 0.0000 -0.0002 0.0006 0.0001 0.0003 -0.0173 -0.1234 12 2 o x 0.0000 -0.0002 0.0015 0.0001 0.0001 0.0000 0.0000 0.0004 0.0001 0.0001 -0.0036 -0.0189 13 2 o y 0.0000 -0.0002 -0.0018 0.0001 -0.0002 0.0000 0.0006 0.0000 0.0000 -0.0001 0.0049 0.0216 14 2 o z 0.0000 -0.0002 0.0029 0.0000 0.0000 0.0000 -0.0004 0.0008 0.0000 0.0000 -0.0039 -0.0338 15 2 o s -0.0001 -0.0023 -0.0483 0.0012 0.0029 0.0000 -0.0054 0.0042 -0.0005 -0.0007 -0.0523 -0.4222 16 2 o x 0.0000 0.0003 -0.0035 -0.0001 0.0008 -0.0001 -0.0004 -0.0001 -0.0005 -0.0004 -0.0069 -0.0255 17 2 o y 0.0000 0.0015 0.0049 -0.0006 -0.0012 0.0000 0.0025 0.0024 0.0003 0.0002 0.0027 0.0289 18 2 o z 0.0000 0.0006 -0.0068 -0.0001 0.0003 0.0001 0.0021 -0.0006 -0.0001 0.0000 -0.0075 -0.0506 19 3 c s 0.0000 -0.0002 -0.0007 0.0000 0.0179 -0.0018 -0.9875 0.0104 0.0021 0.0029 0.0135 0.0519 20 3 c s 0.0001 -0.0005 -0.0023 -0.0001 0.0052 -0.0004 -0.1023 -0.0014 -0.0011 -0.0002 -0.0146 -0.0554 21 3 c x 0.0002 0.0004 -0.0001 0.0002 -0.0003 0.0000 -0.0004 -0.0005 0.0000 -0.0010 -0.0098 -0.0081 22 3 c y 0.0000 -0.0002 0.0020 0.0002 0.0004 0.0000 -0.0001 -0.0004 0.0000 0.0000 -0.0033 -0.0428 23 3 c z 0.0001 0.0001 0.0003 0.0000 -0.0001 0.0001 -0.0006 -0.0010 -0.0002 -0.0005 0.0007 0.0009 24 3 c s -0.0002 0.0028 0.0160 0.0024 -0.0257 0.0018 0.0819 0.0058 0.0075 -0.0017 -0.0109 -0.0851 25 3 c x -0.0003 0.0016 0.0007 0.0006 -0.0127 0.0007 0.0081 0.0024 0.0047 0.0012 0.0029 -0.0013 26 3 c y 0.0001 0.0036 0.0088 -0.0029 0.0028 -0.0006 -0.0053 0.0035 -0.0011 0.0013 -0.0108 0.0042 27 3 c z -0.0001 -0.0021 -0.0016 0.0001 -0.0007 -0.0004 0.0016 0.0062 0.0008 -0.0004 0.0070 0.0079 28 4 c s 0.0001 0.0008 0.0002 -0.0037 -0.9879 0.0172 -0.0168 0.0011 0.0024 0.0014 0.0532 0.0472 29 4 c s 0.0003 0.0031 0.0008 -0.0025 -0.1052 0.0013 0.0013 0.0002 -0.0011 -0.0023 -0.0586 -0.0467 30 4 c x -0.0005 -0.0012 0.0006 -0.0011 -0.0007 -0.0003 -0.0003 0.0004 -0.0011 0.0009 -0.0391 -0.0150 31 4 c y -0.0004 -0.0008 0.0000 -0.0003 0.0000 0.0000 0.0002 -0.0005 0.0009 -0.0002 -0.0260 -0.0238 32 4 c z 0.0001 0.0013 0.0001 -0.0002 -0.0005 0.0001 0.0000 0.0000 -0.0004 0.0002 0.0220 0.0167 33 4 c s -0.0045 -0.0194 -0.0041 0.0047 0.0930 -0.0004 -0.0236 -0.0026 -0.0007 0.0248 -0.0708 -0.0860 34 4 c x -0.0021 -0.0093 -0.0008 0.0074 -0.0014 0.0025 0.0148 0.0002 0.0083 0.0063 0.0239 -0.0065 35 4 c y -0.0002 -0.0073 -0.0042 0.0011 0.0008 -0.0004 -0.0070 0.0003 -0.0054 -0.0003 0.0096 0.0006 36 4 c z -0.0012 0.0041 0.0008 0.0002 0.0077 0.0001 -0.0005 -0.0019 -0.0007 0.0135 -0.0004 -0.0100 37 5 o s -0.1779 -0.9676 0.0025 -0.0001 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.1580 0.0943 38 5 o s -0.0195 -0.0992 -0.0001 0.0001 0.0001 -0.0005 0.0000 0.0001 0.0005 0.0005 -0.1401 -0.0852 39 5 o x -0.0005 -0.0011 0.0000 0.0006 -0.0001 0.0000 -0.0004 -0.0001 -0.0001 0.0001 -0.0233 0.0065 40 5 o y 0.0000 0.0021 0.0001 -0.0003 0.0005 0.0001 0.0001 0.0000 0.0000 0.0002 0.0244 0.0225 41 5 o z -0.0008 -0.0034 -0.0001 0.0004 -0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0515 -0.0274 42 5 o s 0.0148 0.0551 0.0017 0.0057 -0.0070 0.0026 0.0010 -0.0001 -0.0038 -0.0038 -0.5049 -0.3050 43 5 o x 0.0036 0.0030 -0.0006 0.0026 0.0050 0.0008 -0.0002 0.0006 -0.0012 -0.0008 -0.0322 -0.0028 44 5 o y 0.0011 -0.0060 -0.0005 0.0015 0.0009 -0.0003 -0.0001 0.0002 0.0014 -0.0003 0.0362 0.0323 45 5 o z 0.0039 0.0105 0.0007 0.0002 -0.0008 0.0003 0.0003 0.0002 -0.0013 -0.0022 -0.0779 -0.0388 46 6 c s 0.0010 0.0008 0.0000 0.9879 -0.0029 0.0033 0.0000 -0.0004 0.0007 0.0015 0.0927 -0.0151 47 6 c s 0.0040 0.0029 -0.0003 0.1025 0.0022 -0.0022 0.0001 0.0004 -0.0030 -0.0026 -0.1066 0.0154 48 6 c x -0.0007 0.0016 0.0002 -0.0002 -0.0008 -0.0013 0.0001 -0.0002 -0.0006 0.0006 0.0421 0.0516 49 6 c y -0.0018 -0.0001 0.0000 -0.0002 -0.0005 -0.0002 -0.0003 0.0001 -0.0007 0.0002 -0.0351 0.0494 50 6 c z 0.0002 0.0012 0.0000 0.0012 0.0004 -0.0001 0.0000 0.0002 0.0005 -0.0014 -0.0040 0.0273 51 6 c s -0.0238 -0.0190 0.0007 -0.0788 -0.0084 0.0077 0.0004 -0.0014 0.0277 0.0068 -0.1169 0.0305 52 6 c x 0.0042 0.0134 -0.0009 -0.0002 0.0065 0.0092 0.0001 0.0006 -0.0007 -0.0043 -0.0206 -0.0140 53 6 c y -0.0094 0.0026 0.0003 0.0059 0.0015 0.0019 0.0005 -0.0007 -0.0083 0.0029 0.0145 -0.0111 54 6 c z -0.0056 -0.0003 0.0004 -0.0111 -0.0028 0.0013 0.0009 -0.0007 0.0102 0.0072 0.0039 0.0066 55 7 o s -0.9675 0.1775 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.1309 -0.1408 56 7 o s -0.0981 0.0168 0.0000 -0.0003 -0.0004 0.0007 0.0001 0.0001 -0.0002 0.0010 -0.1176 0.1282 57 7 o x -0.0022 0.0008 -0.0001 0.0006 0.0004 0.0010 0.0000 -0.0004 0.0000 -0.0003 -0.0191 0.0383 58 7 o y 0.0027 -0.0002 0.0000 -0.0004 0.0001 -0.0003 0.0000 0.0002 0.0003 -0.0003 0.0404 -0.0275 59 7 o z 0.0008 -0.0002 0.0000 -0.0004 -0.0001 -0.0001 0.0000 0.0002 -0.0002 0.0001 0.0135 -0.0063 60 7 o s 0.0502 -0.0044 -0.0003 0.0075 0.0015 0.0035 -0.0004 0.0005 -0.0013 -0.0042 -0.4112 0.4488 61 7 o x 0.0038 -0.0037 0.0003 -0.0048 -0.0017 0.0000 0.0002 0.0012 0.0003 0.0020 -0.0301 0.0541 62 7 o y -0.0083 -0.0012 0.0002 -0.0036 -0.0010 0.0026 0.0002 -0.0008 0.0007 0.0027 0.0539 -0.0444 63 7 o z -0.0027 -0.0001 0.0001 0.0003 0.0003 0.0010 0.0000 -0.0005 0.0003 -0.0002 0.0185 -0.0129 64 8 c s 0.0005 0.0000 0.0000 -0.0040 0.0173 0.9870 -0.0015 0.0005 0.0003 -0.0002 0.0363 -0.0488 65 8 c s 0.0016 0.0003 0.0000 -0.0031 0.0022 0.0992 0.0000 0.0001 0.0001 0.0002 -0.0423 0.0508 66 8 c x 0.0019 -0.0007 0.0000 -0.0001 -0.0003 -0.0004 0.0000 0.0002 0.0001 0.0001 0.0383 -0.0468 67 8 c y 0.0007 -0.0006 0.0000 0.0009 -0.0003 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.0116 -0.0108 68 8 c z 0.0004 -0.0002 0.0000 0.0004 -0.0001 -0.0003 0.0000 0.0000 -0.0001 0.0001 0.0052 -0.0050 69 8 c s 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0.0270 0.0386 -0.0606 102 16 h s -0.0056 0.0123 -0.0384 0.0760 -0.0739 -0.0108 -0.0033 -0.0075 -0.0219 0.0270 0.0524 -0.0684 103 17 h s 0.0318 0.0340 0.0143 0.0258 0.0575 0.0099 -0.0381 -0.0602 0.0796 -0.0427 -0.0439 0.1022 104 17 h s 0.0222 0.0265 0.0088 0.0129 0.0496 0.0066 -0.0298 -0.0601 0.0552 -0.0348 -0.0414 0.1354 105 18 h s 0.0227 -0.1437 0.0581 0.0096 -0.0624 0.0304 0.0065 0.0401 -0.1112 0.0662 0.0044 0.0790 106 18 h s 0.0201 -0.1085 0.0477 0.0155 -0.0520 0.0333 0.0011 0.0341 -0.1151 0.0716 -0.0036 0.1097 107 19 h s 0.0304 0.0898 0.0050 0.1329 0.1069 0.0756 -0.0439 0.0249 0.0902 -0.0345 0.0531 -0.0924 108 19 h s 0.0220 0.0663 0.0053 0.1037 0.0864 0.0640 -0.0411 0.0242 0.0847 -0.0333 0.0530 -0.0933 109 20 h s -0.0597 0.0370 -0.1067 -0.0772 -0.0062 -0.0479 0.0093 -0.1139 0.0109 -0.0081 -0.0837 0.0402 110 20 h s -0.0510 0.0339 -0.0891 -0.0566 -0.0051 -0.0545 -0.0038 -0.1239 0.0068 -0.0164 -0.1050 0.0663 111 21 h s -0.0585 0.0219 0.0428 0.0860 -0.0347 -0.1265 -0.0951 0.0506 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0.0102 -0.0061 -0.0006 0.0277 0.0074 -0.0063 -0.0428 0.0126 56 7 o s 0.0001 -0.0009 0.0073 0.0045 -0.0204 0.0002 0.0002 0.0167 -0.0030 57 7 o x -0.0113 0.0274 -0.0080 -0.0175 0.0051 -0.0047 0.0149 0.0266 -0.0267 58 7 o y -0.0481 0.1513 0.1208 0.0357 -0.0099 -0.0128 -0.0430 -0.0301 0.0401 59 7 o z 0.0961 -0.0831 -0.3451 0.0682 -0.0302 -0.0071 0.0250 0.0050 -0.0230 60 7 o s 0.0135 -0.0873 0.0246 -0.0156 -0.1986 -0.0969 0.0563 0.3958 -0.1388 61 7 o x -0.0174 0.0297 0.0029 -0.0275 -0.0229 -0.0067 0.0072 0.0520 -0.0850 62 7 o y -0.0634 0.2154 0.1500 0.0566 -0.0432 -0.0155 -0.0820 -0.0927 0.1415 63 7 o z 0.1172 -0.1018 -0.4222 0.0856 -0.0419 -0.0105 0.0606 0.0248 -0.0249 64 8 c s 0.0020 -0.0038 0.0017 0.0020 0.0284 0.0956 0.0133 -0.0092 0.0269 65 8 c s -0.0025 0.0055 -0.0011 -0.0022 -0.0022 -0.0324 -0.0024 -0.0098 -0.0155 66 8 c x 0.0075 -0.0365 0.0135 0.0004 -0.0975 -0.0970 -0.0024 0.1062 -0.0095 67 8 c y 0.0278 -0.0611 -0.0369 -0.0041 0.0184 0.0307 0.0307 0.0738 -0.1227 68 8 c z -0.0424 0.0339 0.1004 -0.0157 -0.0120 -0.0332 -0.0403 -0.1066 -0.0274 69 8 c s -0.0053 0.0102 -0.0129 -0.0074 -0.4888 -1.3076 -0.1648 0.3147 -0.3854 70 8 c x 0.0036 -0.0270 0.0101 -0.0049 -0.3717 -0.4467 -0.0376 0.3643 -0.0783 71 8 c y 0.0164 -0.0378 -0.0018 -0.0031 0.0621 0.0470 0.1699 0.3144 -0.6078 72 8 c z -0.0185 0.0107 0.0170 -0.0012 -0.0279 -0.1158 -0.0631 -0.3836 -0.2022 73 9 c s 0.0121 -0.0083 -0.0209 0.0115 0.0502 0.0493 -0.0112 0.0744 -0.0197 74 9 c s -0.0069 0.0112 0.0142 -0.0046 -0.0208 -0.0182 -0.0108 -0.0151 0.0097 75 9 c x 0.0904 -0.0267 0.0740 0.0311 -0.0708 -0.0367 -0.0548 -0.0516 0.0300 76 9 c y -0.0324 0.0698 0.1324 -0.0106 0.0914 -0.0193 -0.1114 -0.0102 -0.0287 77 9 c z -0.0005 -0.0710 -0.1281 -0.0010 -0.0239 -0.0874 -0.0853 -0.0205 0.0597 78 9 c s -0.0769 0.0217 0.1767 -0.0734 -0.6665 -0.6350 0.2595 -1.0787 0.2243 79 9 c x 0.1150 -0.0137 0.0747 0.0582 -0.2803 -0.0198 -0.4018 -0.3069 0.2388 80 9 c y -0.0121 0.0206 0.1138 -0.0101 0.3930 -0.0024 -0.3846 -0.0473 -0.1599 81 9 c z 0.0205 -0.1115 -0.1510 0.0032 -0.0736 -0.4906 -0.4056 -0.0377 0.2735 82 10 c s -0.0165 0.0112 -0.0079 -0.0007 0.0521 -0.0237 0.0211 0.0280 0.0342 83 10 c s 0.0086 -0.0117 0.0097 -0.0020 -0.0255 0.0114 -0.0014 -0.0025 -0.0213 84 10 c x -0.1146 0.0555 -0.1077 -0.0102 0.0121 0.0285 -0.0250 0.0499 0.0587 85 10 c y 0.0481 0.0022 0.0023 0.0468 0.0384 -0.0489 -0.1175 -0.0053 -0.0857 86 10 c z -0.0845 0.1156 -0.0359 0.0164 -0.0820 0.0162 -0.0469 0.0122 -0.0060 87 10 c s 0.1096 -0.0336 0.0452 0.0023 -0.6352 0.2646 -0.3543 -0.4612 -0.4075 88 10 c x -0.0923 0.0932 -0.1440 0.0034 0.0143 0.2524 -0.2345 0.2935 0.1799 89 10 c y 0.0383 0.0120 -0.0177 0.0363 0.1333 -0.2697 -0.4167 -0.1760 -0.3433 90 10 c z -0.0979 0.1074 0.0041 0.0181 -0.3951 0.1568 -0.0175 0.1194 -0.1433 91 11 h s -0.0222 0.0480 -0.0313 -0.1347 0.0054 -0.0053 0.0090 -0.0191 -0.0136 92 11 h s -0.0274 0.1001 -0.0670 -0.1312 0.1977 -0.0539 0.1963 -0.1763 0.4122 93 12 h s 0.0780 0.0255 0.0111 0.0510 0.0128 -0.0127 0.0120 0.0087 0.0233 94 12 h s 0.0882 0.0307 0.0142 0.0677 0.1883 -0.1945 0.2948 0.0318 0.6962 95 13 h s -0.1045 -0.0770 0.0131 0.0742 -0.0117 0.0078 -0.0180 -0.0043 -0.0137 96 13 h s -0.1565 -0.1027 0.0230 0.1241 0.1691 -0.2146 0.6015 -0.3863 0.3805 97 14 h s -0.1103 -0.0169 -0.0017 0.0971 0.0013 0.0034 0.0118 -0.0208 -0.0515 98 14 h s -0.1576 -0.0264 0.0081 0.1617 0.3383 -0.4608 0.4738 -0.6829 -0.4145 99 15 h s 0.1280 -0.0325 0.0331 0.0102 0.0110 -0.0164 0.0098 0.0186 0.0399 100 15 h s 0.1422 -0.0358 0.0427 0.0167 0.3008 -0.5117 0.0987 0.2107 0.5092 101 16 h s -0.0086 0.1337 -0.0350 0.1058 0.0005 -0.0309 -0.0087 0.0065 0.0033 102 16 h s -0.0032 0.1671 -0.0407 0.1658 0.6481 -0.5309 -0.3885 0.6927 0.2716 103 17 h s -0.0003 0.0310 -0.1133 0.0516 0.0009 -0.0200 -0.0164 -0.0006 -0.0093 104 17 h s 0.0062 0.0508 -0.1582 0.0806 0.4816 0.3490 -0.6104 -0.6313 0.0640 105 18 h s 0.0364 -0.0356 -0.0939 0.0169 0.0039 0.0041 0.0209 -0.0070 -0.0272 106 18 h s 0.0485 -0.0475 -0.1420 0.0309 0.3138 0.5892 0.0335 -0.6789 -0.1005 107 19 h s 0.0070 -0.0384 0.0032 -0.0120 0.0057 0.0178 -0.0105 -0.0095 0.0390 108 19 h s 0.0080 -0.0458 0.0036 -0.0155 0.1557 0.5666 -0.0730 -0.2923 0.9473 109 20 h s -0.0399 0.0523 0.0985 -0.0077 0.0066 -0.0019 -0.0035 -0.0018 -0.0092 110 20 h s -0.0499 0.0682 0.1588 -0.0098 0.4157 0.8321 0.2587 0.2734 -0.1817 111 21 h s 0.0332 -0.0365 0.0088 0.0066 0.0117 -0.0174 0.0468 0.0186 -0.0393 112 21 h s 0.0354 -0.0418 -0.0114 0.0045 0.4956 0.6160 0.7283 0.7247 -0.5500 113 22 h s 0.0272 -0.0268 -0.0426 0.0076 0.0148 0.0055 -0.0413 -0.0364 -0.0135 114 22 h s 0.0459 -0.0508 -0.0821 0.0211 0.7345 0.0558 -0.7603 0.2855 -0.2246 115 23 h s 0.0121 0.0415 -0.0023 0.0442 -0.0264 0.0368 0.0262 0.0176 0.0090 116 23 h s 0.0082 0.0406 -0.0407 0.0612 0.2339 0.1845 0.6944 0.2608 0.5793 117 24 h s -0.0253 0.0234 0.0247 -0.0232 0.0367 -0.0081 -0.0269 -0.0188 -0.0197 118 24 h s -0.0382 0.0423 0.0074 -0.0205 0.7484 -0.3640 -0.3730 0.0639 -0.0659 end of closed shell scf at 5178.82 seconds --------------------------------------------------------------------------------------------------------------------------------- commence gradient evaluation at 5178.87 seconds ====================== gradient of the energy ====================== integral cuts ------------- on ij shells 0 on ijkl shells 0 atom 1 2 3 4 5 6 7 8 e/x -0.0135816 0.0076304 0.0034519 0.0300298 -0.0121354 -0.0097950 0.0099901 -0.0169205 e/y -0.0152479 0.0053732 0.0039704 0.0244239 -0.0092796 0.0002270 0.0000801 -0.0100638 e/z -0.0085649 0.0087695 0.0169949 -0.0104389 0.0028553 0.0088151 -0.0012594 -0.0016499 atom 9 10 11 12 13 14 15 16 e/x -0.0103360 0.0009770 0.0050001 0.0011282 -0.0019714 -0.0047694 -0.0004260 0.0041756 e/y 0.0076211 0.0004675 -0.0000888 0.0073918 -0.0016021 0.0010765 -0.0061668 -0.0028001 e/z -0.0076802 -0.0097734 -0.0022145 0.0012535 -0.0001183 0.0007935 -0.0055236 -0.0031090 atom 17 18 19 20 21 22 23 24 e/x 0.0044983 -0.0009098 0.0037438 -0.0010983 0.0009837 -0.0005914 0.0006788 0.0002471 e/y -0.0065098 0.0012137 0.0068046 -0.0029911 0.0012879 -0.0049024 0.0067604 -0.0070459 e/z -0.0030994 -0.0045791 0.0026063 0.0029729 0.0090008 -0.0030465 0.0033311 0.0036644 end of calculation of the energy gradient at 5584.47 seconds nserch update npts func gnorm alpha icode 0 0 0 -495.00949698 0.06668569 0.00000 2 previous energy 0.00000000 convergence -495.00949698 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4801285 3.1192312 1.3081254 -0.0135816 -0.0152479 -0.0085649 2 o 8.0 -4.5041602 1.7389736 -0.7420630 0.0076304 0.0053732 0.0087695 3 c 6.0 -4.3329111 -0.9343763 -0.5291742 0.0034519 0.0039704 0.0169949 4 c 6.0 -1.6374721 -2.0241407 -0.5680138 0.0300298 0.0244239 -0.0104389 5 o 8.0 0.0400657 -0.6309892 -2.1248595 -0.0121354 -0.0092796 0.0028553 6 c 6.0 2.5066512 -0.7361502 -1.0736986 -0.0097950 0.0002270 0.0088151 7 o 8.0 3.1023958 1.7115161 -0.1583409 0.0099901 0.0000801 -0.0012594 8 c 6.0 5.7336266 2.1471207 0.0805408 -0.0169205 -0.0100638 -0.0016499 9 c 6.0 2.3811843 -2.6190607 1.1200809 -0.0103360 0.0076211 -0.0076802 10 c 6.0 -0.3414255 -2.3068810 1.9951592 0.0009770 0.0004675 -0.0097734 11 h 1.0 -1.4256361 3.0444761 1.2641926 0.0050001 -0.0000888 -0.0022145 12 h 1.0 -4.0424007 5.0906186 1.1066705 0.0011282 0.0073918 0.0012535 13 h 1.0 -4.1901350 2.4111905 3.1064343 -0.0019714 -0.0016021 -0.0001183 14 h 1.0 -5.3333981 -1.5947291 1.1476663 -0.0047694 0.0010765 0.0007935 15 h 1.0 -5.3126420 -1.6854901 -2.1788875 -0.0004260 -0.0061668 -0.0055236 16 h 1.0 -1.7577367 -3.9248603 -1.3650386 0.0041756 -0.0028001 -0.0031090 17 h 1.0 3.8451248 -1.3419297 -2.5216563 0.0044983 -0.0065098 -0.0030994 18 h 1.0 6.6433592 2.0577601 -1.7668568 -0.0009098 0.0012137 -0.0045791 19 h 1.0 6.0163942 4.0347492 0.8555086 0.0037438 0.0068046 0.0026063 20 h 1.0 6.6102823 0.7788518 1.3453982 -0.0010983 -0.0029911 0.0029729 21 h 1.0 3.7276377 -2.2192012 2.6253016 0.0009837 0.0012879 0.0090008 22 h 1.0 2.6684246 -4.5310501 0.4019028 -0.0005914 -0.0049024 -0.0030465 23 h 1.0 -0.5140835 -0.6044042 3.1370598 0.0006788 0.0067604 0.0033311 24 h 1.0 -1.0187511 -3.9464442 3.0462927 0.0002471 -0.0070459 0.0036644 ***************************************************************************************************************** largest component of gradient 0.0300298 ( tolg = 0.0010000 ) previous largest component 0.0000000 ================================================================================================================================= commence scf/gradient treatment at 5584.51 seconds search 1 ******************* point 1 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.466547 3.134479 1.316690 2 o -4.511791 1.733600 -0.750833 3 c -4.336363 -0.938347 -0.546169 4 c -1.667502 -2.048565 -0.557575 5 o 0.052201 -0.621710 -2.127715 6 c 2.516446 -0.736377 -1.082514 7 o 3.092406 1.711436 -0.157081 8 c 5.750547 2.157185 0.082191 9 c 2.391520 -2.626682 1.127761 10 c -0.342402 -2.307348 2.004933 11 h -1.430636 3.044565 1.266407 12 h -4.043529 5.083227 1.105417 13 h -4.188164 2.412793 3.106553 14 h -5.328629 -1.595806 1.146873 15 h -5.312216 -1.679323 -2.173364 16 h -1.761912 -3.922060 -1.361930 17 h 3.840627 -1.335420 -2.518557 18 h 6.644269 2.056546 -1.762278 19 h 6.012650 4.027945 0.852902 20 h 6.611381 0.781843 1.342425 21 h 3.726654 -2.220489 2.616301 22 h 2.669016 -4.526148 0.404949 23 h -0.514762 -0.611165 3.133729 24 h -1.018998 -3.939398 3.042628 -------------- final energies after 10 cycles at 8876.12 seconds -------------- electronic energy -1100.47917284 nuclear energy 605.46698139 total energy -495.01219145 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0031597 0.0023922 0.0036775 0.0076464 -0.0004052 -0.0007228 -0.0007407 -0.0040702 e/y -0.0019490 -0.0009122 0.0014582 0.0060960 0.0003600 0.0005133 -0.0022351 -0.0020441 e/z -0.0021136 0.0025360 0.0035255 -0.0054722 -0.0021689 -0.0011746 -0.0019179 -0.0002273 atom 9 10 11 12 13 14 15 16 e/x -0.0014949 -0.0001297 -0.0009586 0.0018061 -0.0026621 -0.0041897 0.0035607 0.0049239 e/y 0.0019735 0.0022403 -0.0003847 0.0019065 -0.0023611 0.0005867 -0.0029086 0.0040966 e/z 0.0000502 -0.0013579 -0.0015921 0.0016709 0.0001350 0.0035958 0.0012970 -0.0004769 atom 17 18 19 20 21 22 23 24 e/x -0.0005189 -0.0023473 0.0020712 -0.0021876 -0.0032149 -0.0014555 0.0011790 0.0010007 e/y -0.0045958 0.0005650 0.0005497 -0.0025494 0.0005075 -0.0007948 0.0031670 -0.0032852 e/z 0.0014822 -0.0021337 0.0002482 0.0018603 0.0038350 -0.0024393 0.0010116 -0.0001733 nserch update npts func gnorm alpha icode 1 1 1 -495.01219145 0.02162389 1.00000 1 previous energy -495.00949698 convergence -0.00269447 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4665469 3.1344791 1.3166903 -0.0031597 -0.0019490 -0.0021136 2 o 8.0 -4.5117907 1.7336003 -0.7508325 0.0023922 -0.0009122 0.0025360 3 c 6.0 -4.3363630 -0.9383467 -0.5461691 0.0036775 0.0014582 0.0035255 4 c 6.0 -1.6675019 -2.0485647 -0.5575749 0.0076464 0.0060960 -0.0054722 5 o 8.0 0.0522011 -0.6217095 -2.1277148 -0.0004052 0.0003600 -0.0021689 6 c 6.0 2.5164463 -0.7363772 -1.0825137 -0.0007228 0.0005133 -0.0011746 7 o 8.0 3.0924057 1.7114361 -0.1570815 -0.0007407 -0.0022351 -0.0019179 8 c 6.0 5.7505471 2.1571845 0.0821907 -0.0040702 -0.0020441 -0.0002273 9 c 6.0 2.3915204 -2.6266818 1.1277612 -0.0014949 0.0019735 0.0000502 10 c 6.0 -0.3424025 -2.3073484 2.0049326 -0.0001297 0.0022403 -0.0013579 11 h 1.0 -1.4306361 3.0445649 1.2664071 -0.0009586 -0.0003847 -0.0015921 12 h 1.0 -4.0435288 5.0832268 1.1054171 0.0018061 0.0019065 0.0016709 13 h 1.0 -4.1881636 2.4127926 3.1065526 -0.0026621 -0.0023611 0.0001350 14 h 1.0 -5.3286286 -1.5958057 1.1468728 -0.0041897 0.0005867 0.0035958 15 h 1.0 -5.3122160 -1.6793233 -2.1733639 0.0035607 -0.0029086 0.0012970 16 h 1.0 -1.7619123 -3.9220602 -1.3619295 0.0049239 0.0040966 -0.0004769 17 h 1.0 3.8406265 -1.3354199 -2.5185568 -0.0005189 -0.0045958 0.0014822 18 h 1.0 6.6442691 2.0565464 -1.7622777 -0.0023473 0.0005650 -0.0021337 19 h 1.0 6.0126504 4.0279445 0.8529022 0.0020712 0.0005497 0.0002482 20 h 1.0 6.6113805 0.7818428 1.3424253 -0.0021876 -0.0025494 0.0018603 21 h 1.0 3.7266540 -2.2204892 2.6163008 -0.0032149 0.0005075 0.0038350 22 h 1.0 2.6690160 -4.5261478 0.4049493 -0.0014555 -0.0007948 -0.0024393 23 h 1.0 -0.5147623 -0.6111645 3.1337286 0.0011790 0.0031670 0.0010116 24 h 1.0 -1.0189982 -3.9393984 3.0426283 0.0010007 -0.0032852 -0.0001733 ***************************************************************************************************************** largest component of gradient 0.0076464 ( tolg = 0.0010000 ) previous largest component 0.0300298 ================================================================================================================================= commence scf/gradient treatment at 9265.96 seconds search 2 ******************* point 2 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.460541 3.138184 1.320708 2 o -4.516338 1.735334 -0.755653 3 c -4.343353 -0.941119 -0.552871 4 c -1.682036 -2.060152 -0.547173 5 o 0.052971 -0.622394 -2.123592 6 c 2.517820 -0.737353 -1.080281 7 o 3.093814 1.715685 -0.153436 8 c 5.758284 2.161070 0.082623 9 c 2.394362 -2.630433 1.127666 10 c -0.342156 -2.311607 2.007514 11 h -1.428814 3.045296 1.269433 12 h -4.046962 5.079603 1.102241 13 h -4.183103 2.417281 3.106296 14 h -5.320665 -1.596921 1.140038 15 h -5.318984 -1.673795 -2.175829 16 h -1.771272 -3.929847 -1.361023 17 h 3.841613 -1.326684 -2.521374 18 h 6.648731 2.055473 -1.758222 19 h 6.008713 4.026900 0.852430 20 h 6.615539 0.786689 1.338889 21 h 3.732765 -2.221454 2.609011 22 h 2.671783 -4.524637 0.409586 23 h -0.517003 -0.617184 3.131806 24 h -1.020900 -3.933154 3.042958 -------------- final energies after 9 cycles at 12219.01 seconds -------------- electronic energy -1099.94088964 nuclear energy 604.92805435 total energy -495.01283529 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0001554 0.0003075 0.0011823 0.0005111 0.0027217 0.0005077 -0.0018506 -0.0001927 e/y 0.0006108 -0.0009052 -0.0014502 0.0021716 0.0028639 -0.0007574 -0.0005000 -0.0004268 e/z 0.0015173 -0.0004279 0.0012639 -0.0002127 -0.0036487 -0.0010740 -0.0016687 0.0000915 atom 9 10 11 12 13 14 15 16 e/x 0.0000422 -0.0000102 -0.0022461 0.0014424 -0.0021969 -0.0013802 0.0043653 0.0048453 e/y -0.0004659 0.0011047 -0.0004507 0.0004952 -0.0018021 0.0010495 -0.0016102 0.0039827 e/z 0.0000976 0.0004948 -0.0010668 0.0014153 -0.0007953 0.0018675 0.0030745 -0.0008244 atom 17 18 19 20 21 22 23 24 e/x -0.0004358 -0.0028477 0.0010015 -0.0028746 -0.0033737 -0.0017279 0.0010134 0.0013516 e/y -0.0041317 0.0001758 -0.0015579 -0.0016465 0.0003997 0.0013439 0.0018639 -0.0003572 e/z 0.0010666 -0.0006524 -0.0004549 0.0005975 0.0026256 -0.0013439 0.0002832 -0.0022256 nserch update npts func gnorm alpha icode 2 2 2 -495.01283529 0.01512266 1.00000 1 previous energy -495.01219145 convergence -0.00064383 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4605408 3.1381838 1.3207079 -0.0001554 0.0006108 0.0015173 2 o 8.0 -4.5163379 1.7353343 -0.7556531 0.0003075 -0.0009052 -0.0004279 3 c 6.0 -4.3433534 -0.9411185 -0.5528705 0.0011823 -0.0014502 0.0012639 4 c 6.0 -1.6820365 -2.0601523 -0.5471731 0.0005111 0.0021716 -0.0002127 5 o 8.0 0.0529712 -0.6223938 -2.1235921 0.0027217 0.0028639 -0.0036487 6 c 6.0 2.5178202 -0.7373529 -1.0802810 0.0005077 -0.0007574 -0.0010740 7 o 8.0 3.0938137 1.7156847 -0.1534358 -0.0018506 -0.0005000 -0.0016687 8 c 6.0 5.7582840 2.1610701 0.0826227 -0.0001927 -0.0004268 0.0000915 9 c 6.0 2.3943619 -2.6304330 1.1276658 0.0000422 -0.0004659 0.0000976 10 c 6.0 -0.3421559 -2.3116068 2.0075137 -0.0000102 0.0011047 0.0004948 11 h 1.0 -1.4288139 3.0452962 1.2694335 -0.0022461 -0.0004507 -0.0010668 12 h 1.0 -4.0469620 5.0796029 1.1022410 0.0014424 0.0004952 0.0014153 13 h 1.0 -4.1831034 2.4172807 3.1062959 -0.0021969 -0.0018021 -0.0007953 14 h 1.0 -5.3206646 -1.5969208 1.1400377 -0.0013802 0.0010495 0.0018675 15 h 1.0 -5.3189843 -1.6737946 -2.1758293 0.0043653 -0.0016102 0.0030745 16 h 1.0 -1.7712718 -3.9298472 -1.3610231 0.0048453 0.0039827 -0.0008244 17 h 1.0 3.8416130 -1.3266840 -2.5213742 -0.0004358 -0.0041317 0.0010666 18 h 1.0 6.6487308 2.0554725 -1.7582218 -0.0028477 0.0001758 -0.0006524 19 h 1.0 6.0087133 4.0268997 0.8524305 0.0010015 -0.0015579 -0.0004549 20 h 1.0 6.6155387 0.7866888 1.3388892 -0.0028746 -0.0016465 0.0005975 21 h 1.0 3.7327650 -2.2214538 2.6090111 -0.0033737 0.0003997 0.0026256 22 h 1.0 2.6717827 -4.5246369 0.4095860 -0.0017279 0.0013439 -0.0013439 23 h 1.0 -0.5170035 -0.6171845 3.1318058 0.0010134 0.0018639 0.0002832 24 h 1.0 -1.0209004 -3.9331537 3.0429578 0.0013516 -0.0003572 -0.0022256 ***************************************************************************************************************** largest component of gradient 0.0048453 ( tolg = 0.0010000 ) previous largest component 0.0076464 ================================================================================================================================= commence scf/gradient treatment at 12620.10 seconds search 3 ******************* point 3 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.453934 3.139053 1.317772 2 o -4.522201 1.741145 -0.758449 3 c -4.355586 -0.937263 -0.565189 4 c -1.698637 -2.081391 -0.535987 5 o 0.041381 -0.636059 -2.102988 6 c 2.516867 -0.734876 -1.073215 7 o 3.103593 1.722128 -0.142283 8 c 5.766761 2.166824 0.082632 9 c 2.396962 -2.632006 1.127129 10 c -0.341867 -2.320803 2.007805 11 h -1.416834 3.048059 1.277247 12 h -4.056879 5.073795 1.092700 13 h -4.168165 2.429866 3.109652 14 h -5.306578 -1.602778 1.124849 15 h -5.345439 -1.661057 -2.192200 16 h -1.802450 -3.955567 -1.356392 17 h 3.844559 -1.299356 -2.528982 18 h 6.666034 2.053620 -1.751277 19 h 6.000301 4.032941 0.854030 20 h 6.632666 0.798920 1.332704 21 h 3.754075 -2.224215 2.589936 22 h 2.682340 -4.529249 0.420239 23 h -0.523803 -0.631556 3.128632 24 h -1.028901 -3.925397 3.053378 -------------- final energies after 9 cycles at 15592.01 seconds -------------- electronic energy -1099.39803669 nuclear energy 604.38426040 total energy -495.01377629 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006440 -0.0015337 -0.0011678 -0.0024341 0.0004520 0.0013723 0.0011465 0.0002289 e/y -0.0000026 0.0007209 -0.0000874 0.0001166 0.0012977 -0.0010873 0.0025026 -0.0009203 e/z 0.0016671 -0.0020116 0.0023845 0.0050162 -0.0006446 0.0009890 -0.0005499 -0.0003172 atom 9 10 11 12 13 14 15 16 e/x -0.0009325 0.0015685 -0.0000871 0.0001489 -0.0012445 0.0031762 0.0018809 0.0038584 e/y 0.0006437 0.0015832 -0.0007103 -0.0002535 -0.0007336 0.0011035 -0.0018594 0.0014089 e/z 0.0001400 -0.0007005 0.0004664 0.0009982 -0.0007920 -0.0010779 0.0008761 -0.0019986 atom 17 18 19 20 21 22 23 24 e/x 0.0016615 -0.0021294 -0.0003248 -0.0030069 -0.0021135 -0.0012552 0.0007875 0.0005917 e/y -0.0031389 -0.0007115 -0.0019120 -0.0005611 -0.0001010 0.0010395 -0.0006172 0.0022792 e/z -0.0007287 0.0006614 -0.0002007 -0.0012406 0.0008119 -0.0000964 -0.0004036 -0.0032484 nserch update npts func gnorm alpha icode 3 3 3 -495.01377629 0.01320085 1.00000 1 previous energy -495.01283529 convergence -0.00094100 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4539341 3.1390530 1.3177724 -0.0006440 -0.0000026 0.0016671 2 o 8.0 -4.5222010 1.7411446 -0.7584486 -0.0015337 0.0007209 -0.0020116 3 c 6.0 -4.3555859 -0.9372632 -0.5651893 -0.0011678 -0.0000874 0.0023845 4 c 6.0 -1.6986371 -2.0813905 -0.5359871 -0.0024341 0.0001166 0.0050162 5 o 8.0 0.0413806 -0.6360586 -2.1029884 0.0004520 0.0012977 -0.0006446 6 c 6.0 2.5168672 -0.7348755 -1.0732147 0.0013723 -0.0010873 0.0009890 7 o 8.0 3.1035926 1.7221279 -0.1422829 0.0011465 0.0025026 -0.0005499 8 c 6.0 5.7667606 2.1668244 0.0826320 0.0002289 -0.0009203 -0.0003172 9 c 6.0 2.3969625 -2.6320056 1.1271293 -0.0009325 0.0006437 0.0001400 10 c 6.0 -0.3418675 -2.3208028 2.0078051 0.0015685 0.0015832 -0.0007005 11 h 1.0 -1.4168338 3.0480594 1.2772470 -0.0000871 -0.0007103 0.0004664 12 h 1.0 -4.0568790 5.0737953 1.0926996 0.0001489 -0.0002535 0.0009982 13 h 1.0 -4.1681647 2.4298662 3.1096516 -0.0012445 -0.0007336 -0.0007920 14 h 1.0 -5.3065775 -1.6027778 1.1248490 0.0031762 0.0011035 -0.0010779 15 h 1.0 -5.3454388 -1.6610572 -2.1921999 0.0018809 -0.0018594 0.0008761 16 h 1.0 -1.8024501 -3.9555669 -1.3563925 0.0038584 0.0014089 -0.0019986 17 h 1.0 3.8445595 -1.2993556 -2.5289816 0.0016615 -0.0031389 -0.0007287 18 h 1.0 6.6660342 2.0536197 -1.7512765 -0.0021294 -0.0007115 0.0006614 19 h 1.0 6.0003013 4.0329405 0.8540304 -0.0003248 -0.0019120 -0.0002007 20 h 1.0 6.6326659 0.7989202 1.3327041 -0.0030069 -0.0005611 -0.0012406 21 h 1.0 3.7540749 -2.2242150 2.5899365 -0.0021135 -0.0001010 0.0008119 22 h 1.0 2.6823403 -4.5292489 0.4202391 -0.0012552 0.0010395 -0.0000964 23 h 1.0 -0.5238029 -0.6315556 3.1286316 0.0007875 -0.0006172 -0.0004036 24 h 1.0 -1.0289012 -3.9253971 3.0533783 0.0005917 0.0022792 -0.0032484 ***************************************************************************************************************** largest component of gradient 0.0050162 ( tolg = 0.0010000 ) previous largest component 0.0048453 ================================================================================================================================= commence scf/gradient treatment at 15992.46 seconds search 4 ******************* point 4 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.447822 3.139639 1.311304 2 o -4.521886 1.743005 -0.754813 3 c -4.360463 -0.934494 -0.579805 4 c -1.702950 -2.095702 -0.542282 5 o 0.032525 -0.648587 -2.087669 6 c 2.512502 -0.730284 -1.071258 7 o 3.106903 1.719553 -0.133440 8 c 5.771727 2.173126 0.083503 9 c 2.401220 -2.634801 1.126395 10 c -0.345953 -2.331176 2.009911 11 h -1.408711 3.051815 1.281121 12 h -4.063815 5.070659 1.083696 13 h -4.154935 2.440154 3.114018 14 h -5.305953 -1.609641 1.117782 15 h -5.367982 -1.647599 -2.205362 16 h -1.833496 -3.976342 -1.347897 17 h 3.841971 -1.272805 -2.532005 18 h 6.683231 2.054338 -1.748503 19 h 5.995645 4.042125 0.855629 20 h 6.652137 0.808505 1.332010 21 h 3.773866 -2.225758 2.575161 22 h 2.692713 -4.535114 0.427519 23 h -0.530427 -0.639339 3.127640 24 h -1.035781 -3.926496 3.069089 -------------- final energies after 9 cycles at 19104.08 seconds -------------- electronic energy -1099.12686525 nuclear energy 604.11260641 total energy -495.01425884 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005081 -0.0017079 -0.0004184 0.0004125 -0.0019792 0.0007795 0.0012811 -0.0006171 e/y -0.0007457 0.0015101 0.0022953 -0.0000882 -0.0012360 0.0013522 0.0008774 0.0001641 e/z -0.0015989 -0.0003057 -0.0016875 0.0016477 0.0040902 -0.0001405 -0.0007068 -0.0003697 atom 9 10 11 12 13 14 15 16 e/x -0.0005582 0.0009329 0.0006183 -0.0008266 -0.0011047 0.0029475 0.0000367 0.0021456 e/y 0.0013647 0.0011657 -0.0009702 -0.0003401 -0.0005299 0.0001399 -0.0019680 0.0005342 e/z -0.0000071 -0.0008461 0.0015674 0.0008941 0.0004466 0.0009247 -0.0000017 -0.0011446 atom 17 18 19 20 21 22 23 24 e/x 0.0021049 -0.0003207 -0.0004737 -0.0017796 -0.0007623 -0.0008595 0.0007105 -0.0000535 e/y -0.0016130 -0.0014097 -0.0011657 -0.0012360 -0.0004227 0.0004719 -0.0007946 0.0026442 e/z -0.0003106 0.0000125 0.0003708 -0.0012195 -0.0000394 0.0007129 0.0001159 -0.0024048 nserch update npts func gnorm alpha icode 4 4 4 -495.01425884 0.01063231 1.00000 1 previous energy -495.01377629 convergence -0.00048255 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4478215 3.1396386 1.3113042 -0.0005081 -0.0007457 -0.0015989 2 o 8.0 -4.5218858 1.7430051 -0.7548132 -0.0017079 0.0015101 -0.0003057 3 c 6.0 -4.3604627 -0.9344936 -0.5798055 -0.0004184 0.0022953 -0.0016875 4 c 6.0 -1.7029496 -2.0957016 -0.5422824 0.0004125 -0.0000882 0.0016477 5 o 8.0 0.0325246 -0.6485870 -2.0876689 -0.0019792 -0.0012360 0.0040902 6 c 6.0 2.5125019 -0.7302837 -1.0712575 0.0007795 0.0013522 -0.0001405 7 o 8.0 3.1069034 1.7195527 -0.1334401 0.0012811 0.0008774 -0.0007068 8 c 6.0 5.7717272 2.1731257 0.0835035 -0.0006171 0.0001641 -0.0003697 9 c 6.0 2.4012202 -2.6348014 1.1263946 -0.0005582 0.0013647 -0.0000071 10 c 6.0 -0.3459528 -2.3311760 2.0099110 0.0009329 0.0011657 -0.0008461 11 h 1.0 -1.4087115 3.0518148 1.2811214 0.0006183 -0.0009702 0.0015674 12 h 1.0 -4.0638153 5.0706589 1.0836959 -0.0008266 -0.0003401 0.0008941 13 h 1.0 -4.1549353 2.4401539 3.1140176 -0.0011047 -0.0005299 0.0004466 14 h 1.0 -5.3059532 -1.6096412 1.1177825 0.0029475 0.0001399 0.0009247 15 h 1.0 -5.3679823 -1.6475991 -2.2053624 0.0000367 -0.0019680 -0.0000017 16 h 1.0 -1.8334962 -3.9763421 -1.3478966 0.0021456 0.0005342 -0.0011446 17 h 1.0 3.8419709 -1.2728049 -2.5320052 0.0021049 -0.0016130 -0.0003106 18 h 1.0 6.6832305 2.0543382 -1.7485028 -0.0003207 -0.0014097 0.0000125 19 h 1.0 5.9956453 4.0421245 0.8556292 -0.0004737 -0.0011657 0.0003708 20 h 1.0 6.6521373 0.8085052 1.3320104 -0.0017796 -0.0012360 -0.0012195 21 h 1.0 3.7738664 -2.2257580 2.5751613 -0.0007623 -0.0004227 -0.0000394 22 h 1.0 2.6927126 -4.5351139 0.4275188 -0.0008595 0.0004719 0.0007129 23 h 1.0 -0.5304268 -0.6393387 3.1276401 0.0007105 -0.0007946 0.0001159 24 h 1.0 -1.0357812 -3.9264955 3.0690889 -0.0000535 0.0026442 -0.0024048 ***************************************************************************************************************** largest component of gradient 0.0040902 ( tolg = 0.0010000 ) previous largest component 0.0050162 ================================================================================================================================= commence scf/gradient treatment at 19519.87 seconds search 5 ******************* point 5 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.442247 3.142743 1.313266 2 o -4.515396 1.738561 -0.751471 3 c -4.361849 -0.941272 -0.582465 4 c -1.707044 -2.104017 -0.552211 5 o 0.034467 -0.651608 -2.093467 6 c 2.506984 -0.732471 -1.069581 7 o 3.104162 1.714733 -0.125502 8 c 5.776999 2.176344 0.085395 9 c 2.405862 -2.641525 1.125976 10 c -0.351874 -2.341746 2.014311 11 h -1.406094 3.057657 1.277687 12 h -4.064960 5.070019 1.074964 13 h -4.142878 2.448316 3.115018 14 h -5.316464 -1.614310 1.110141 15 h -5.381733 -1.632215 -2.213297 16 h -1.860165 -3.990851 -1.338532 17 h 3.832641 -1.250816 -2.532672 18 h 6.694810 2.059965 -1.746885 19 h 5.994584 4.051972 0.855231 20 h 6.670467 0.818838 1.336095 21 h 3.788634 -2.225132 2.566384 22 h 2.702145 -4.540394 0.429290 23 h -0.537045 -0.641100 3.126622 24 h -1.039740 -3.936911 3.087450 -------------- final energies after 9 cycles at 22549.55 seconds -------------- electronic energy -1098.60910340 nuclear energy 603.59453103 total energy -495.01457236 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x 0.0001193 -0.0015807 0.0008719 0.0006215 0.0013567 -0.0007249 -0.0014288 0.0005472 e/y -0.0002521 0.0008665 -0.0002670 0.0001893 0.0014015 0.0004124 -0.0004664 -0.0005691 e/z 0.0007711 -0.0007742 -0.0004763 -0.0021962 0.0024406 -0.0010746 -0.0015313 -0.0005725 atom 9 10 11 12 13 14 15 16 e/x 0.0011763 -0.0006260 -0.0005641 -0.0009695 -0.0003792 0.0022843 -0.0011953 0.0001879 e/y 0.0002344 0.0005048 -0.0011197 -0.0005180 -0.0000090 0.0006459 -0.0012282 0.0000064 e/z -0.0005169 0.0000633 0.0014159 0.0005583 -0.0009225 0.0006569 -0.0007647 0.0004272 atom 17 18 19 20 21 22 23 24 e/x 0.0002975 0.0010552 -0.0000919 -0.0006500 0.0005450 -0.0006331 0.0004335 -0.0006527 e/y 0.0004173 -0.0013190 0.0004741 -0.0015476 -0.0002294 0.0008788 0.0006999 0.0007942 e/z 0.0010566 -0.0005851 0.0009898 -0.0008141 0.0000866 0.0010252 0.0009772 -0.0002403 nserch update npts func gnorm alpha icode 5 5 5 -495.01457236 0.00780016 1.00000 1 previous energy -495.01425884 convergence -0.00031353 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4422467 3.1427425 1.3132656 0.0001193 -0.0002521 0.0007711 2 o 8.0 -4.5153957 1.7385609 -0.7514707 -0.0015807 0.0008665 -0.0007742 3 c 6.0 -4.3618493 -0.9412717 -0.5824650 0.0008719 -0.0002670 -0.0004763 4 c 6.0 -1.7070437 -2.1040173 -0.5522114 0.0006215 0.0001893 -0.0021962 5 o 8.0 0.0344675 -0.6516077 -2.0934671 0.0013567 0.0014015 0.0024406 6 c 6.0 2.5069841 -0.7324709 -1.0695814 -0.0007249 0.0004124 -0.0010746 7 o 8.0 3.1041615 1.7147329 -0.1255024 -0.0014288 -0.0004664 -0.0015313 8 c 6.0 5.7769985 2.1763436 0.0853950 0.0005472 -0.0005691 -0.0005725 9 c 6.0 2.4058620 -2.6415247 1.1259756 0.0011763 0.0002344 -0.0005169 10 c 6.0 -0.3518740 -2.3417465 2.0143109 -0.0006260 0.0005048 0.0000633 11 h 1.0 -1.4060941 3.0576575 1.2776868 -0.0005641 -0.0011197 0.0014159 12 h 1.0 -4.0649602 5.0700190 1.0749639 -0.0009695 -0.0005180 0.0005583 13 h 1.0 -4.1428777 2.4483165 3.1150184 -0.0003792 -0.0000090 -0.0009225 14 h 1.0 -5.3164639 -1.6143105 1.1101411 0.0022843 0.0006459 0.0006569 15 h 1.0 -5.3817332 -1.6322150 -2.2132966 -0.0011953 -0.0012282 -0.0007647 16 h 1.0 -1.8601645 -3.9908507 -1.3385323 0.0001879 0.0000064 0.0004272 17 h 1.0 3.8326415 -1.2508155 -2.5326721 0.0002975 0.0004173 0.0010566 18 h 1.0 6.6948102 2.0599655 -1.7468851 0.0010552 -0.0013190 -0.0005851 19 h 1.0 5.9945836 4.0519721 0.8552305 -0.0000919 0.0004741 0.0009898 20 h 1.0 6.6704668 0.8188378 1.3360949 -0.0006500 -0.0015476 -0.0008141 21 h 1.0 3.7886337 -2.2251322 2.5663835 0.0005450 -0.0002294 0.0000866 22 h 1.0 2.7021450 -4.5403944 0.4292904 -0.0006331 0.0008788 0.0010252 23 h 1.0 -0.5370453 -0.6410998 3.1266218 0.0004335 0.0006999 0.0009772 24 h 1.0 -1.0397399 -3.9369106 3.0874503 -0.0006527 0.0007942 -0.0002403 ***************************************************************************************************************** largest component of gradient 0.0024406 ( tolg = 0.0010000 ) previous largest component 0.0040902 ================================================================================================================================= commence scf/gradient treatment at 22939.64 seconds search 6 ******************* point 6 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.439608 3.145417 1.311162 2 o -4.505748 1.732854 -0.746640 3 c -4.366287 -0.943743 -0.582269 4 c -1.712000 -2.109632 -0.548608 5 o 0.029867 -0.659085 -2.105840 6 c 2.506889 -0.735212 -1.064285 7 o 3.108565 1.714116 -0.114949 8 c 5.777799 2.180451 0.088685 9 c 2.403722 -2.646080 1.127796 10 c -0.352554 -2.349594 2.016419 11 h -1.402213 3.065290 1.270376 12 h -4.061916 5.071625 1.067884 13 h -4.134626 2.452966 3.119299 14 h -5.330909 -1.619501 1.103164 15 h -5.384865 -1.618850 -2.214825 16 h -1.875804 -3.999145 -1.335121 17 h 3.826524 -1.240164 -2.537374 18 h 6.697161 2.068183 -1.743564 19 h 5.994218 4.055482 0.851116 20 h 6.683205 0.830754 1.341401 21 h 3.794793 -2.223941 2.560966 22 h 2.709919 -4.546811 0.426373 23 h -0.542444 -0.645104 3.122134 24 h -1.039422 -3.945494 3.098444 -------------- final energies after 9 cycles at 25901.70 seconds -------------- electronic energy -1098.22863496 nuclear energy 603.21389962 total energy -495.01473534 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0012081 0.0000305 -0.0006571 0.0010331 -0.0002973 0.0010113 0.0008717 -0.0009920 e/y 0.0005589 -0.0008874 -0.0007401 0.0016094 0.0026263 -0.0013115 0.0011965 0.0002370 e/z -0.0005593 0.0002836 -0.0022254 0.0003427 -0.0024667 0.0017418 -0.0010264 -0.0002145 atom 9 10 11 12 13 14 15 16 e/x -0.0007374 0.0003104 -0.0003270 -0.0004933 -0.0006539 0.0020224 -0.0008770 -0.0005593 e/y 0.0012041 0.0006993 -0.0010833 -0.0005540 -0.0005295 0.0006689 -0.0000810 -0.0010838 e/z 0.0007190 -0.0004081 0.0009394 0.0005553 0.0000049 0.0002616 0.0006720 0.0000287 atom 17 18 19 20 21 22 23 24 e/x -0.0002252 0.0014127 0.0000031 -0.0001362 0.0014605 0.0000846 0.0000336 -0.0011103 e/y 0.0010948 -0.0008938 -0.0008190 -0.0015301 0.0001254 -0.0007115 0.0008302 -0.0006260 e/z 0.0001748 -0.0004750 0.0002431 -0.0005083 -0.0000209 0.0002760 0.0005732 0.0010884 nserch update npts func gnorm alpha icode 6 6 6 -495.01473534 0.00802291 1.00000 2 previous energy -495.01457236 convergence -0.00016298 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4396085 3.1454170 1.3111622 -0.0012081 0.0005589 -0.0005593 2 o 8.0 -4.5057479 1.7328536 -0.7466396 0.0000305 -0.0008874 0.0002836 3 c 6.0 -4.3662873 -0.9437426 -0.5822686 -0.0006571 -0.0007401 -0.0022254 4 c 6.0 -1.7120000 -2.1096319 -0.5486082 0.0010331 0.0016094 0.0003427 5 o 8.0 0.0298668 -0.6590848 -2.1058399 -0.0002973 0.0026263 -0.0024667 6 c 6.0 2.5068895 -0.7352120 -1.0642849 0.0010113 -0.0013115 0.0017418 7 o 8.0 3.1085655 1.7141162 -0.1149494 0.0008717 0.0011965 -0.0010264 8 c 6.0 5.7777992 2.1804506 0.0886846 -0.0009920 0.0002370 -0.0002145 9 c 6.0 2.4037218 -2.6460802 1.1277956 -0.0007374 0.0012041 0.0007190 10 c 6.0 -0.3525545 -2.3495938 2.0164193 0.0003104 0.0006993 -0.0004081 11 h 1.0 -1.4022126 3.0652897 1.2703762 -0.0003270 -0.0010833 0.0009394 12 h 1.0 -4.0619160 5.0716245 1.0678844 -0.0004933 -0.0005540 0.0005553 13 h 1.0 -4.1346262 2.4529657 3.1192993 -0.0006539 -0.0005295 0.0000049 14 h 1.0 -5.3309091 -1.6195006 1.1031644 0.0020224 0.0006689 0.0002616 15 h 1.0 -5.3848651 -1.6188498 -2.2148250 -0.0008770 -0.0000810 0.0006720 16 h 1.0 -1.8758038 -3.9991454 -1.3351211 -0.0005593 -0.0010838 0.0000287 17 h 1.0 3.8265240 -1.2401643 -2.5373740 -0.0002252 0.0010948 0.0001748 18 h 1.0 6.6971611 2.0681825 -1.7435644 0.0014127 -0.0008938 -0.0004750 19 h 1.0 5.9942179 4.0554815 0.8511161 0.0000031 -0.0008190 0.0002431 20 h 1.0 6.6832054 0.8307537 1.3414012 -0.0001362 -0.0015301 -0.0005083 21 h 1.0 3.7947933 -2.2239406 2.5609659 0.0014605 0.0001254 -0.0000209 22 h 1.0 2.7099193 -4.5468108 0.4263727 0.0000846 -0.0007115 0.0002760 23 h 1.0 -0.5424443 -0.6451039 3.1221335 0.0000336 0.0008302 0.0005732 24 h 1.0 -1.0394225 -3.9454935 3.0984442 -0.0011103 -0.0006260 0.0010884 ***************************************************************************************************************** largest component of gradient 0.0026263 ( tolg = 0.0010000 ) previous largest component 0.0024406 ================================================================================================================================= commence scf/gradient treatment at 26293.64 seconds search 7 ******************* point 7 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.438400 3.144858 1.311722 2 o -4.505778 1.733741 -0.746923 3 c -4.365630 -0.943003 -0.580043 4 c -1.713033 -2.111241 -0.548951 5 o 0.030164 -0.661711 -2.103373 6 c 2.505878 -0.733901 -1.066027 7 o 3.107694 1.712920 -0.113923 8 c 5.778791 2.180214 0.088899 9 c 2.404459 -2.647284 1.127077 10 c -0.352865 -2.350293 2.016827 11 h -1.401886 3.066373 1.269437 12 h -4.061423 5.072179 1.067329 13 h -4.133972 2.453495 3.119294 14 h -5.332931 -1.620170 1.102903 15 h -5.383988 -1.618769 -2.215497 16 h -1.875244 -3.998062 -1.335150 17 h 3.826749 -1.241259 -2.537549 18 h 6.695748 2.069076 -1.743089 19 h 5.994215 4.056301 0.850873 20 h 6.683342 0.832284 1.341910 21 h 3.793333 -2.224066 2.560987 22 h 2.709835 -4.546099 0.426097 23 h -0.542478 -0.645934 3.121560 24 h -1.038312 -3.944867 3.097356 -------------- final energies after 8 cycles at 29036.64 seconds -------------- electronic energy -1098.25800210 nuclear energy 603.24321680 total energy -495.01478530 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006412 -0.0002389 0.0001526 0.0003296 0.0002786 0.0004707 0.0002976 0.0000314 e/y -0.0004382 -0.0005199 -0.0002225 0.0006660 0.0019019 0.0000158 0.0006063 -0.0003171 e/z -0.0000946 -0.0001617 -0.0005730 -0.0009228 -0.0012616 0.0005855 -0.0009814 -0.0004018 atom 9 10 11 12 13 14 15 16 e/x -0.0000716 -0.0001931 -0.0006468 -0.0006642 -0.0006575 0.0019056 -0.0011808 -0.0002765 e/y 0.0001986 0.0005681 -0.0009294 -0.0001191 -0.0004053 0.0005470 -0.0003728 -0.0002341 e/z 0.0006381 0.0004562 0.0008761 0.0003873 -0.0001530 0.0000932 -0.0000474 0.0003429 atom 17 18 19 20 21 22 23 24 e/x -0.0000860 0.0011581 0.0000679 -0.0003590 0.0011584 -0.0000687 0.0000506 -0.0008168 e/y 0.0008486 -0.0007723 -0.0005732 -0.0011940 0.0001142 -0.0000273 0.0006361 0.0000225 e/z 0.0002850 -0.0001082 0.0003202 -0.0006861 -0.0001282 0.0005128 0.0004537 0.0005688 nserch update npts func gnorm alpha icode 7 1 7 -495.01478530 0.00536516 1.00000 1 previous energy -495.01473534 convergence -0.00004996 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4384004 3.1448582 1.3117216 -0.0006412 -0.0004382 -0.0000946 2 o 8.0 -4.5057784 1.7337410 -0.7469232 -0.0002389 -0.0005199 -0.0001617 3 c 6.0 -4.3656303 -0.9430026 -0.5800432 0.0001526 -0.0002225 -0.0005730 4 c 6.0 -1.7130332 -2.1112413 -0.5489509 0.0003296 0.0006660 -0.0009228 5 o 8.0 0.0301641 -0.6617112 -2.1033732 0.0002786 0.0019019 -0.0012616 6 c 6.0 2.5058782 -0.7339005 -1.0660267 0.0004707 0.0000158 0.0005855 7 o 8.0 3.1076938 1.7129196 -0.1139231 0.0002976 0.0006063 -0.0009814 8 c 6.0 5.7787912 2.1802136 0.0888991 0.0000314 -0.0003171 -0.0004018 9 c 6.0 2.4044592 -2.6472843 1.1270766 -0.0000716 0.0001986 0.0006381 10 c 6.0 -0.3528649 -2.3502932 2.0168274 -0.0001931 0.0005681 0.0004562 11 h 1.0 -1.4018856 3.0663729 1.2694368 -0.0006468 -0.0009294 0.0008761 12 h 1.0 -4.0614227 5.0721785 1.0673290 -0.0006642 -0.0001191 0.0003873 13 h 1.0 -4.1339723 2.4534952 3.1192943 -0.0006575 -0.0004053 -0.0001530 14 h 1.0 -5.3329315 -1.6201695 1.1029028 0.0019056 0.0005470 0.0000932 15 h 1.0 -5.3839882 -1.6187688 -2.2154970 -0.0011808 -0.0003728 -0.0000474 16 h 1.0 -1.8752445 -3.9980616 -1.3351498 -0.0002765 -0.0002341 0.0003429 17 h 1.0 3.8267492 -1.2412591 -2.5375488 -0.0000860 0.0008486 0.0002850 18 h 1.0 6.6957484 2.0690763 -1.7430894 0.0011581 -0.0007723 -0.0001082 19 h 1.0 5.9942147 4.0563005 0.8508730 0.0000679 -0.0005732 0.0003202 20 h 1.0 6.6833416 0.8322838 1.3419096 -0.0003590 -0.0011940 -0.0006861 21 h 1.0 3.7933329 -2.2240660 2.5609868 0.0011584 0.0001142 -0.0001282 22 h 1.0 2.7098347 -4.5460993 0.4260968 -0.0000687 -0.0000273 0.0005128 23 h 1.0 -0.5424778 -0.6459341 3.1215603 0.0000506 0.0006361 0.0004537 24 h 1.0 -1.0383122 -3.9448675 3.0973558 -0.0008168 0.0000225 0.0005688 ***************************************************************************************************************** largest component of gradient 0.0019056 ( tolg = 0.0010000 ) previous largest component 0.0026263 ================================================================================================================================= commence scf/gradient treatment at 29459.89 seconds search 8 ******************* point 8 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.434838 3.147293 1.312247 2 o -4.504451 1.736630 -0.746025 3 c -4.366478 -0.941766 -0.576860 4 c -1.714865 -2.114942 -0.543824 5 o 0.028616 -0.672278 -2.096364 6 c 2.503263 -0.733988 -1.069280 7 o 3.106040 1.709551 -0.108471 8 c 5.778617 2.181976 0.091131 9 c 2.404857 -2.648388 1.123532 10 c -0.351792 -2.353450 2.014293 11 h -1.398292 3.071536 1.264570 12 h -4.057732 5.072840 1.065177 13 h -4.130319 2.455747 3.120144 14 h -5.343518 -1.623209 1.102385 15 h -5.377428 -1.616697 -2.215233 16 h -1.873708 -3.996761 -1.337055 17 h 3.827227 -1.245974 -2.539132 18 h 6.689314 2.073367 -1.742488 19 h 5.993838 4.059485 0.849094 20 h 6.685336 0.838917 1.345722 21 h 3.786897 -2.224700 2.561699 22 h 2.710217 -4.545948 0.423248 23 h -0.542759 -0.649468 3.119040 24 h -1.033774 -3.944993 3.094196 -------------- final energies after 8 cycles at 32256.05 seconds -------------- electronic energy -1098.38979680 nuclear energy 603.37490622 total energy -495.01489058 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006525 -0.0003374 0.0002621 0.0003508 0.0003981 -0.0009191 0.0000821 0.0011709 e/y -0.0002256 0.0005403 0.0000242 0.0004123 -0.0007484 0.0016088 0.0000207 -0.0004740 e/z 0.0001814 -0.0004938 -0.0010130 -0.0007540 0.0016880 -0.0012764 -0.0004515 -0.0002282 atom 9 10 11 12 13 14 15 16 e/x 0.0003587 -0.0003501 -0.0006237 -0.0004122 -0.0009240 0.0011189 -0.0006832 0.0004475 e/y 0.0001561 -0.0000482 -0.0006618 -0.0006721 -0.0005472 -0.0001186 -0.0003237 0.0006838 e/z 0.0002114 -0.0001604 0.0005746 0.0002088 -0.0000499 0.0007584 0.0004408 0.0000919 atom 17 18 19 20 21 22 23 24 e/x 0.0005661 0.0007000 0.0003610 -0.0005923 0.0004286 -0.0002452 -0.0000958 -0.0004093 e/y 0.0000624 -0.0004462 -0.0006765 -0.0007830 0.0000226 0.0004779 0.0005129 0.0012034 e/z 0.0001090 0.0001924 0.0001657 -0.0006755 -0.0002143 0.0006595 0.0003550 -0.0003199 nserch update npts func gnorm alpha icode 8 2 8 -495.01489058 0.00513642 1.00000 1 previous energy -495.01478530 convergence -0.00010528 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4348382 3.1472928 1.3122472 -0.0006525 -0.0002256 0.0001814 2 o 8.0 -4.5044512 1.7366295 -0.7460250 -0.0003374 0.0005403 -0.0004938 3 c 6.0 -4.3664781 -0.9417663 -0.5768600 0.0002621 0.0000242 -0.0010130 4 c 6.0 -1.7148645 -2.1149418 -0.5438241 0.0003508 0.0004123 -0.0007540 5 o 8.0 0.0286160 -0.6722777 -2.0963638 0.0003981 -0.0007484 0.0016880 6 c 6.0 2.5032633 -0.7339884 -1.0692797 -0.0009191 0.0016088 -0.0012764 7 o 8.0 3.1060405 1.7095511 -0.1084707 0.0000821 0.0000207 -0.0004515 8 c 6.0 5.7786169 2.1819756 0.0911311 0.0011709 -0.0004740 -0.0002282 9 c 6.0 2.4048568 -2.6483878 1.1235315 0.0003587 0.0001561 0.0002114 10 c 6.0 -0.3517921 -2.3534496 2.0142930 -0.0003501 -0.0000482 -0.0001604 11 h 1.0 -1.3982922 3.0715365 1.2645695 -0.0006237 -0.0006618 0.0005746 12 h 1.0 -4.0577325 5.0728405 1.0651774 -0.0004122 -0.0006721 0.0002088 13 h 1.0 -4.1303193 2.4557471 3.1201443 -0.0009240 -0.0005472 -0.0000499 14 h 1.0 -5.3435184 -1.6232085 1.1023850 0.0011189 -0.0001186 0.0007584 15 h 1.0 -5.3774280 -1.6166973 -2.2152335 -0.0006832 -0.0003237 0.0004408 16 h 1.0 -1.8737082 -3.9967611 -1.3370548 0.0004475 0.0006838 0.0000919 17 h 1.0 3.8272271 -1.2459739 -2.5391322 0.0005661 0.0000624 0.0001090 18 h 1.0 6.6893140 2.0733669 -1.7424881 0.0007000 -0.0004462 0.0001924 19 h 1.0 5.9938377 4.0594852 0.8490938 0.0003610 -0.0006765 0.0001657 20 h 1.0 6.6853361 0.8389172 1.3457215 -0.0005923 -0.0007830 -0.0006755 21 h 1.0 3.7868972 -2.2247004 2.5616988 0.0004286 0.0000226 -0.0002143 22 h 1.0 2.7102166 -4.5459478 0.4232480 -0.0002452 0.0004779 0.0006595 23 h 1.0 -0.5427590 -0.6494683 3.1190397 -0.0000958 0.0005129 0.0003550 24 h 1.0 -1.0337742 -3.9449927 3.0941956 -0.0004093 0.0012034 -0.0003199 ***************************************************************************************************************** largest component of gradient 0.0016880 ( tolg = 0.0010000 ) previous largest component 0.0019056 ================================================================================================================================= commence scf/gradient treatment at 32677.93 seconds search 9 ******************* point 9 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.427406 3.151307 1.312001 2 o -4.501226 1.737484 -0.742558 3 c -4.368763 -0.940399 -0.568140 4 c -1.718759 -2.121378 -0.534023 5 o 0.024832 -0.681342 -2.096114 6 c 2.504569 -0.741875 -1.067011 7 o 3.103659 1.705407 -0.099742 8 c 5.772745 2.186383 0.094914 9 c 2.403599 -2.650468 1.118254 10 c -0.348811 -2.357005 2.012026 11 h -1.390962 3.080935 1.255948 12 h -4.051309 5.076886 1.061585 13 h -4.121465 2.461097 3.121406 14 h -5.361639 -1.626283 1.098095 15 h -5.366249 -1.612645 -2.217049 16 h -1.874029 -3.998507 -1.339786 17 h 3.825063 -1.251935 -2.541560 18 h 6.678205 2.080675 -1.742697 19 h 5.991639 4.066580 0.846156 20 h 6.690595 0.850667 1.353565 21 h 3.777099 -2.225571 2.563590 22 h 2.711861 -4.548077 0.416638 23 h -0.542633 -0.656191 3.114297 24 h -1.026347 -3.950963 3.091949 -------------- final energies after 9 cycles at 35805.71 seconds -------------- electronic energy -1098.42537789 nuclear energy 603.41038165 total energy -495.01499624 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0003073 -0.0004096 -0.0000820 -0.0000962 -0.0008090 0.0008499 0.0009369 -0.0004061 e/y -0.0007132 0.0005822 0.0009868 -0.0003788 -0.0012713 -0.0008065 0.0012588 -0.0003663 e/z 0.0004854 -0.0010147 0.0014294 0.0018363 0.0008421 0.0001672 0.0001674 -0.0000883 atom 9 10 11 12 13 14 15 16 e/x -0.0004158 0.0005824 -0.0006469 -0.0002766 -0.0013227 0.0008066 -0.0004068 0.0011586 e/y 0.0016055 0.0019047 -0.0002094 -0.0004235 -0.0007530 -0.0003432 -0.0004790 0.0007816 e/z -0.0012452 -0.0007594 0.0002328 0.0000171 0.0000200 -0.0000014 0.0000583 -0.0008271 atom 17 18 19 20 21 22 23 24 e/x 0.0004847 0.0005797 0.0009835 -0.0000576 -0.0002580 -0.0001258 -0.0002621 -0.0004998 e/y -0.0004108 -0.0000554 -0.0006722 -0.0010688 0.0002008 0.0002628 -0.0006371 0.0010055 e/z -0.0003651 -0.0002848 0.0000303 0.0001727 0.0000490 0.0002351 -0.0005908 -0.0005663 nserch update npts func gnorm alpha icode 9 3 9 -495.01499624 0.00616824 1.00000 2 previous energy -495.01489058 convergence -0.00010566 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4274063 3.1513067 1.3120011 -0.0003073 -0.0007132 0.0004854 2 o 8.0 -4.5012262 1.7374838 -0.7425584 -0.0004096 0.0005822 -0.0010147 3 c 6.0 -4.3687635 -0.9403993 -0.5681396 -0.0000820 0.0009868 0.0014294 4 c 6.0 -1.7187595 -2.1213780 -0.5340231 -0.0000962 -0.0003788 0.0018363 5 o 8.0 0.0248322 -0.6813422 -2.0961137 -0.0008090 -0.0012713 0.0008421 6 c 6.0 2.5045695 -0.7418747 -1.0670111 0.0008499 -0.0008065 0.0001672 7 o 8.0 3.1036589 1.7054074 -0.0997421 0.0009369 0.0012588 0.0001674 8 c 6.0 5.7727447 2.1863831 0.0949143 -0.0004061 -0.0003663 -0.0000883 9 c 6.0 2.4035992 -2.6504676 1.1182538 -0.0004158 0.0016055 -0.0012452 10 c 6.0 -0.3488111 -2.3570054 2.0120262 0.0005824 0.0019047 -0.0007594 11 h 1.0 -1.3909619 3.0809355 1.2559480 -0.0006469 -0.0002094 0.0002328 12 h 1.0 -4.0513091 5.0768859 1.0615849 -0.0002766 -0.0004235 0.0000171 13 h 1.0 -4.1214654 2.4610971 3.1214061 -0.0013227 -0.0007530 0.0000200 14 h 1.0 -5.3616387 -1.6262829 1.0980952 0.0008066 -0.0003432 -0.0000014 15 h 1.0 -5.3662490 -1.6126454 -2.2170494 -0.0004068 -0.0004790 0.0000583 16 h 1.0 -1.8740287 -3.9985071 -1.3397861 0.0011586 0.0007816 -0.0008271 17 h 1.0 3.8250629 -1.2519351 -2.5415603 0.0004847 -0.0004108 -0.0003651 18 h 1.0 6.6782048 2.0806751 -1.7426967 0.0005797 -0.0000554 -0.0002848 19 h 1.0 5.9916391 4.0665800 0.8461564 0.0009835 -0.0006722 0.0000303 20 h 1.0 6.6905947 0.8506670 1.3535646 -0.0000576 -0.0010688 0.0001727 21 h 1.0 3.7770990 -2.2255712 2.5635897 -0.0002580 0.0002008 0.0000490 22 h 1.0 2.7118611 -4.5480771 0.4166384 -0.0001258 0.0002628 0.0002351 23 h 1.0 -0.5426331 -0.6561914 3.1142971 -0.0002621 -0.0006371 -0.0005908 24 h 1.0 -1.0263475 -3.9509633 3.0919492 -0.0004998 0.0010055 -0.0005663 ***************************************************************************************************************** largest component of gradient 0.0019047 ( tolg = 0.0010000 ) previous largest component 0.0016880 ================================================================================================================================= commence scf/gradient treatment at 36192.28 seconds search 10 ******************* point 10 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.427099 3.152020 1.311516 2 o -4.500817 1.736902 -0.741544 3 c -4.368681 -0.941386 -0.569569 4 c -1.718663 -2.120999 -0.535859 5 o 0.025641 -0.680071 -2.096956 6 c 2.503720 -0.741068 -1.067178 7 o 3.102722 1.704149 -0.099909 8 c 5.773151 2.186749 0.095003 9 c 2.404015 -2.652073 1.119499 10 c -0.349393 -2.358910 2.012786 11 h -1.390315 3.081145 1.255715 12 h -4.051032 5.077309 1.061568 13 h -4.120143 2.461850 3.121386 14 h -5.362445 -1.625940 1.098097 15 h -5.365842 -1.612166 -2.217108 16 h -1.875187 -3.999289 -1.338959 17 h 3.824578 -1.251524 -2.541195 18 h 6.677625 2.080730 -1.742412 19 h 5.990656 4.067252 0.846126 20 h 6.690652 0.851736 1.353392 21 h 3.777357 -2.225772 2.563541 22 h 2.711987 -4.548340 0.416403 23 h -0.542371 -0.655554 3.114888 24 h -1.025848 -3.951969 3.092516 -------------- final energies after 7 cycles at 38454.64 seconds -------------- electronic energy -1098.39454524 nuclear energy 603.37951872 total energy -495.01502653 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005740 -0.0002472 -0.0001854 -0.0001837 -0.0001930 0.0003318 0.0003371 0.0003060 e/y -0.0003340 0.0004795 0.0004203 -0.0000224 -0.0008604 -0.0000263 0.0005216 -0.0003933 e/z 0.0002402 -0.0005849 0.0003062 0.0011893 0.0006247 -0.0001362 -0.0001421 -0.0000520 atom 9 10 11 12 13 14 15 16 e/x 0.0001482 0.0002538 -0.0005281 -0.0002265 -0.0012952 0.0005284 -0.0000930 0.0009857 e/y 0.0009400 0.0006368 -0.0002829 -0.0005049 -0.0007858 -0.0002646 -0.0003055 0.0006670 e/z -0.0005393 -0.0004067 0.0002635 0.0001094 -0.0000041 0.0003678 0.0005811 -0.0005779 atom 17 18 19 20 21 22 23 24 e/x 0.0004457 0.0004815 0.0010017 -0.0001624 -0.0004114 -0.0002254 -0.0002745 -0.0002201 e/y -0.0003651 -0.0000769 -0.0006207 -0.0009080 0.0002114 0.0005395 0.0000447 0.0012899 e/z -0.0003193 -0.0001186 0.0000674 0.0000093 -0.0001639 0.0002573 -0.0002676 -0.0007035 nserch update npts func gnorm alpha icode 10 1 10 -495.01502653 0.00428044 1.00000 1 previous energy -495.01499624 convergence -0.00003029 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4270990 3.1520198 1.3115156 -0.0005740 -0.0003340 0.0002402 2 o 8.0 -4.5008166 1.7369016 -0.7415437 -0.0002472 0.0004795 -0.0005849 3 c 6.0 -4.3686814 -0.9413861 -0.5695689 -0.0001854 0.0004203 0.0003062 4 c 6.0 -1.7186633 -2.1209991 -0.5358593 -0.0001837 -0.0000224 0.0011893 5 o 8.0 0.0256412 -0.6800709 -2.0969558 -0.0001930 -0.0008604 0.0006247 6 c 6.0 2.5037196 -0.7410682 -1.0671783 0.0003318 -0.0000263 -0.0001362 7 o 8.0 3.1027220 1.7041487 -0.0999095 0.0003371 0.0005216 -0.0001421 8 c 6.0 5.7731508 2.1867495 0.0950026 0.0003060 -0.0003933 -0.0000520 9 c 6.0 2.4040150 -2.6520731 1.1194990 0.0001482 0.0009400 -0.0005393 10 c 6.0 -0.3493935 -2.3589100 2.0127856 0.0002538 0.0006368 -0.0004067 11 h 1.0 -1.3903151 3.0811449 1.2557152 -0.0005281 -0.0002829 0.0002635 12 h 1.0 -4.0510324 5.0773094 1.0615678 -0.0002265 -0.0005049 0.0001094 13 h 1.0 -4.1201426 2.4618502 3.1213860 -0.0012952 -0.0007858 -0.0000041 14 h 1.0 -5.3624452 -1.6259397 1.0980966 0.0005284 -0.0002646 0.0003678 15 h 1.0 -5.3658422 -1.6121664 -2.2171077 -0.0000930 -0.0003055 0.0005811 16 h 1.0 -1.8751873 -3.9992887 -1.3389590 0.0009857 0.0006670 -0.0005779 17 h 1.0 3.8245782 -1.2515243 -2.5411952 0.0004457 -0.0003651 -0.0003193 18 h 1.0 6.6776251 2.0807305 -1.7424118 0.0004815 -0.0000769 -0.0001186 19 h 1.0 5.9906556 4.0672522 0.8461261 0.0010017 -0.0006207 0.0000674 20 h 1.0 6.6906522 0.8517357 1.3533918 -0.0001624 -0.0009080 0.0000093 21 h 1.0 3.7773569 -2.2257720 2.5635407 -0.0004114 0.0002114 -0.0001639 22 h 1.0 2.7119869 -4.5483399 0.4164033 -0.0002254 0.0005395 0.0002573 23 h 1.0 -0.5423710 -0.6555543 3.1148879 -0.0002745 0.0000447 -0.0002676 24 h 1.0 -1.0258477 -3.9519688 3.0925155 -0.0002201 0.0012899 -0.0007035 ***************************************************************************************************************** largest component of gradient 0.0012952 ( tolg = 0.0010000 ) previous largest component 0.0019047 ================================================================================================================================= commence scf/gradient treatment at 38841.89 seconds search 11 ******************* point 11 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.424221 3.153695 1.310311 2 o -4.499577 1.734497 -0.738611 3 c -4.367752 -0.943494 -0.571104 4 c -1.717742 -2.120887 -0.541823 5 o 0.026609 -0.675757 -2.100088 6 c 2.502056 -0.740936 -1.066495 7 o 3.101032 1.701533 -0.099197 8 c 5.771616 2.188721 0.095264 9 c 2.403272 -2.656786 1.122203 10 c -0.350666 -2.362103 2.014825 11 h -1.387667 3.082563 1.254394 12 h -4.049897 5.079841 1.061019 13 h -4.113648 2.465790 3.121407 14 h -5.365095 -1.624613 1.096252 15 h -5.365376 -1.610634 -2.220022 16 h -1.880130 -4.002633 -1.336061 17 h 3.822343 -1.249694 -2.539594 18 h 6.675211 2.081116 -1.741817 19 h 5.985633 4.070365 0.845788 20 h 6.691466 0.856289 1.353345 21 h 3.779420 -2.226832 2.564363 22 h 2.713117 -4.551045 0.415113 23 h -0.540995 -0.655778 3.116230 24 h -1.024744 -3.958437 3.096043 -------------- final energies after 8 cycles at 41424.00 seconds -------------- electronic energy -1098.31659612 nuclear energy 603.30151318 total energy -495.01508294 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005367 -0.0001282 0.0001345 0.0002199 0.0007180 -0.0002776 -0.0000688 0.0007928 e/y -0.0003284 -0.0003700 -0.0002379 0.0004064 0.0005595 0.0006210 -0.0003418 -0.0004430 e/z 0.0001306 0.0000310 0.0001570 -0.0011576 -0.0003682 -0.0005670 -0.0006957 -0.0000502 atom 9 10 11 12 13 14 15 16 e/x -0.0000267 0.0000859 -0.0006187 -0.0003812 -0.0010894 0.0000728 -0.0000485 0.0003403 e/y -0.0004152 0.0005134 -0.0004033 0.0000006 -0.0006505 0.0002372 -0.0002929 0.0003360 e/z 0.0004138 0.0002652 0.0004338 0.0002776 -0.0003315 0.0005232 0.0005084 0.0001368 atom 17 18 19 20 21 22 23 24 e/x 0.0000004 0.0003927 0.0009984 -0.0002046 0.0000136 -0.0001577 -0.0001523 -0.0000790 e/y -0.0000301 -0.0002268 -0.0004411 -0.0007119 0.0004729 0.0006387 0.0007786 0.0003289 e/z 0.0000156 0.0000861 0.0002261 -0.0002496 0.0001047 0.0000646 0.0000357 0.0000098 nserch update npts func gnorm alpha icode 11 2 11 -495.01508294 0.00362996 1.00000 1 previous energy -495.01502653 convergence -0.00005641 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4242206 3.1536945 1.3103110 -0.0005367 -0.0003284 0.0001306 2 o 8.0 -4.4995770 1.7344969 -0.7386108 -0.0001282 -0.0003700 0.0000310 3 c 6.0 -4.3677515 -0.9434935 -0.5711045 0.0001345 -0.0002379 0.0001570 4 c 6.0 -1.7177421 -2.1208867 -0.5418229 0.0002199 0.0004064 -0.0011576 5 o 8.0 0.0266091 -0.6757567 -2.1000882 0.0007180 0.0005595 -0.0003682 6 c 6.0 2.5020556 -0.7409363 -1.0664952 -0.0002776 0.0006210 -0.0005670 7 o 8.0 3.1010315 1.7015333 -0.0991971 -0.0000688 -0.0003418 -0.0006957 8 c 6.0 5.7716161 2.1887215 0.0952635 0.0007928 -0.0004430 -0.0000502 9 c 6.0 2.4032720 -2.6567865 1.1222035 -0.0000267 -0.0004152 0.0004138 10 c 6.0 -0.3506664 -2.3621035 2.0148252 0.0000859 0.0005134 0.0002652 11 h 1.0 -1.3876670 3.0825634 1.2543938 -0.0006187 -0.0004033 0.0004338 12 h 1.0 -4.0498967 5.0798411 1.0610194 -0.0003812 0.0000006 0.0002776 13 h 1.0 -4.1136476 2.4657904 3.1214067 -0.0010894 -0.0006505 -0.0003315 14 h 1.0 -5.3650950 -1.6246128 1.0962522 0.0000728 0.0002372 0.0005232 15 h 1.0 -5.3653758 -1.6106343 -2.2200218 -0.0000485 -0.0002929 0.0005084 16 h 1.0 -1.8801301 -4.0026334 -1.3360613 0.0003403 0.0003360 0.0001368 17 h 1.0 3.8223433 -1.2496937 -2.5395941 0.0000004 -0.0000301 0.0000156 18 h 1.0 6.6752107 2.0811161 -1.7418170 0.0003927 -0.0002268 0.0000861 19 h 1.0 5.9856327 4.0703645 0.8457880 0.0009984 -0.0004411 0.0002261 20 h 1.0 6.6914665 0.8562891 1.3533453 -0.0002046 -0.0007119 -0.0002496 21 h 1.0 3.7794197 -2.2268320 2.5643628 0.0000136 0.0004729 0.0001047 22 h 1.0 2.7131172 -4.5510453 0.4151130 -0.0001577 0.0006387 0.0000646 23 h 1.0 -0.5409945 -0.6557783 3.1162298 -0.0001523 0.0007786 0.0000357 24 h 1.0 -1.0247439 -3.9584372 3.0960431 -0.0000790 0.0003289 0.0000098 ***************************************************************************************************************** largest component of gradient 0.0011576 ( tolg = 0.0010000 ) previous largest component 0.0012952 ================================================================================================================================= commence scf/gradient treatment at 41810.42 seconds search 12 ******************* point 12 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.419346 3.156601 1.308681 2 o -4.497927 1.733994 -0.736165 3 c -4.367520 -0.944311 -0.573141 4 c -1.717890 -2.122560 -0.542023 5 o 0.024329 -0.674399 -2.101240 6 c 2.501801 -0.743529 -1.063421 7 o 3.099844 1.700722 -0.095536 8 c 5.766807 2.192389 0.095712 9 c 2.402734 -2.659124 1.122779 10 c -0.352161 -2.367154 2.015464 11 h -1.382638 3.085571 1.251339 12 h -4.047234 5.082067 1.059326 13 h -4.103179 2.472096 3.122871 14 h -5.367745 -1.624479 1.092347 15 h -5.364754 -1.608008 -2.224804 16 h -1.885965 -4.007043 -1.334107 17 h 3.820374 -1.247951 -2.538253 18 h 6.671373 2.082445 -1.741669 19 h 5.976857 4.075028 0.844504 20 h 6.693076 0.863402 1.354393 21 h 3.781176 -2.229827 2.564630 22 h 2.714800 -4.556212 0.413696 23 h -0.539119 -0.659371 3.117256 24 h -1.023428 -3.965565 3.099105 -------------- final energies after 8 cycles at 44393.82 seconds -------------- electronic energy -1098.25194269 nuclear energy 603.23680316 total energy -495.01513953 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0006991 -0.0000806 0.0002380 0.0011093 -0.0001672 0.0004638 0.0009319 -0.0003878 e/y 0.0000058 -0.0007395 -0.0005856 0.0011329 0.0015567 -0.0006956 0.0005016 -0.0002412 e/z -0.0000932 0.0003403 -0.0001340 -0.0008370 -0.0016740 0.0002659 -0.0005647 -0.0001225 atom 9 10 11 12 13 14 15 16 e/x -0.0004816 -0.0003212 -0.0005500 -0.0004531 -0.0008682 0.0000918 -0.0003007 -0.0001543 e/y 0.0010344 0.0001564 -0.0004892 0.0000338 -0.0004906 0.0005173 -0.0003732 -0.0004434 e/z 0.0006254 -0.0001762 0.0006418 0.0004171 -0.0003803 0.0004499 0.0002195 0.0001806 atom 17 18 19 20 21 22 23 24 e/x -0.0003001 0.0005800 0.0008204 0.0000649 0.0004438 0.0000850 0.0000494 -0.0001142 e/y 0.0002112 -0.0004436 -0.0005068 -0.0008816 0.0005328 -0.0006153 0.0011699 -0.0003470 e/z 0.0000816 -0.0000807 0.0003083 -0.0001912 0.0003268 -0.0003578 0.0001612 0.0005931 nserch update npts func gnorm alpha icode 12 3 12 -495.01513953 0.00482977 1.00000 2 previous energy -495.01508294 convergence -0.00005659 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4193462 3.1566012 1.3086811 -0.0006991 0.0000058 -0.0000932 2 o 8.0 -4.4979266 1.7339942 -0.7361645 -0.0000806 -0.0007395 0.0003403 3 c 6.0 -4.3675197 -0.9443108 -0.5731407 0.0002380 -0.0005856 -0.0001340 4 c 6.0 -1.7178903 -2.1225600 -0.5420234 0.0011093 0.0011329 -0.0008370 5 o 8.0 0.0243293 -0.6743992 -2.1012396 -0.0001672 0.0015567 -0.0016740 6 c 6.0 2.5018014 -0.7435286 -1.0634208 0.0004638 -0.0006956 0.0002659 7 o 8.0 3.0998435 1.7007219 -0.0955357 0.0009319 0.0005016 -0.0005647 8 c 6.0 5.7668074 2.1923894 0.0957122 -0.0003878 -0.0002412 -0.0001225 9 c 6.0 2.4027343 -2.6591244 1.1227794 -0.0004816 0.0010344 0.0006254 10 c 6.0 -0.3521613 -2.3671535 2.0154638 -0.0003212 0.0001564 -0.0001762 11 h 1.0 -1.3826377 3.0855711 1.2513386 -0.0005500 -0.0004892 0.0006418 12 h 1.0 -4.0472343 5.0820670 1.0593259 -0.0004531 0.0000338 0.0004171 13 h 1.0 -4.1031788 2.4720959 3.1228710 -0.0008682 -0.0004906 -0.0003803 14 h 1.0 -5.3677451 -1.6244792 1.0923466 0.0000918 0.0005173 0.0004499 15 h 1.0 -5.3647536 -1.6080082 -2.2248044 -0.0003007 -0.0003732 0.0002195 16 h 1.0 -1.8859650 -4.0070428 -1.3341072 -0.0001543 -0.0004434 0.0001806 17 h 1.0 3.8203744 -1.2479508 -2.5382527 -0.0003001 0.0002112 0.0000816 18 h 1.0 6.6713727 2.0824446 -1.7416689 0.0005800 -0.0004436 -0.0000807 19 h 1.0 5.9768568 4.0750278 0.8445044 0.0008204 -0.0005068 0.0003083 20 h 1.0 6.6930755 0.8634020 1.3543932 0.0000649 -0.0008816 -0.0001912 21 h 1.0 3.7811759 -2.2298274 2.5646296 0.0004438 0.0005328 0.0003268 22 h 1.0 2.7148000 -4.5562125 0.4136956 0.0000850 -0.0006153 -0.0003578 23 h 1.0 -0.5391187 -0.6593713 3.1172555 0.0000494 0.0011699 0.0001612 24 h 1.0 -1.0234279 -3.9655654 3.0991055 -0.0001142 -0.0003470 0.0005931 ***************************************************************************************************************** largest component of gradient 0.0016740 ( tolg = 0.0010000 ) previous largest component 0.0011576 ================================================================================================================================= commence scf/gradient treatment at 44780.82 seconds search 13 ******************* point 13 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.418647 3.156595 1.308774 2 o -4.497846 1.734734 -0.736505 3 c -4.367758 -0.943725 -0.573007 4 c -1.719000 -2.123693 -0.541186 5 o 0.024497 -0.675956 -2.099566 6 c 2.501338 -0.742833 -1.063687 7 o 3.098912 1.700220 -0.094971 8 c 5.767195 2.192631 0.095835 9 c 2.403216 -2.660159 1.122154 10 c -0.351840 -2.367310 2.015640 11 h -1.382088 3.086060 1.250697 12 h -4.046781 5.082033 1.058909 13 h -4.102311 2.472587 3.123251 14 h -5.367837 -1.624996 1.091897 15 h -5.364453 -1.607635 -2.225024 16 h -1.885811 -4.006599 -1.334288 17 h 3.820675 -1.248162 -2.538334 18 h 6.670793 2.082888 -1.741588 19 h 5.976036 4.075535 0.844196 20 h 6.693011 0.864284 1.354584 21 h 3.780732 -2.230360 2.564303 22 h 2.714715 -4.555597 0.414053 23 h -0.539168 -0.660541 3.117094 24 h -1.023314 -3.965218 3.098512 -------------- final energies after 8 cycles at 47360.85 seconds -------------- electronic energy -1098.26604582 nuclear energy 603.25088680 total energy -495.01515902 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005924 -0.0001562 0.0002386 0.0005119 0.0001922 0.0001904 0.0004624 0.0002171 e/y -0.0001944 -0.0005207 -0.0004130 0.0005262 0.0012314 0.0000608 0.0001744 -0.0003224 e/z 0.0000060 0.0001532 0.0000273 -0.0009266 -0.0010973 0.0000450 -0.0006170 -0.0001077 atom 9 10 11 12 13 14 15 16 e/x -0.0001512 -0.0002753 -0.0005946 -0.0004814 -0.0008754 0.0002008 -0.0002858 0.0000081 e/y 0.0001690 0.0005213 -0.0004362 0.0000461 -0.0004561 0.0004112 -0.0004038 -0.0000543 e/z 0.0003337 0.0001263 0.0006240 0.0003557 -0.0003319 0.0003872 0.0001933 0.0002293 atom 17 18 19 20 21 22 23 24 e/x -0.0001365 0.0005231 0.0008002 -0.0000278 0.0003172 -0.0000277 0.0000241 -0.0000818 e/y 0.0000646 -0.0004105 -0.0005044 -0.0007639 0.0005299 0.0000162 0.0008365 -0.0001080 e/z 0.0000128 0.0000194 0.0002961 -0.0002773 0.0002571 -0.0000718 -0.0000074 0.0003704 nserch update npts func gnorm alpha icode 13 1 13 -495.01515902 0.00359728 1.00000 1 previous energy -495.01513953 convergence -0.00001949 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4186470 3.1565954 1.3087743 -0.0005924 -0.0001944 0.0000060 2 o 8.0 -4.4978459 1.7347337 -0.7365048 -0.0001562 -0.0005207 0.0001532 3 c 6.0 -4.3677577 -0.9437252 -0.5730067 0.0002386 -0.0004130 0.0000273 4 c 6.0 -1.7189995 -2.1236929 -0.5411863 0.0005119 0.0005262 -0.0009266 5 o 8.0 0.0244965 -0.6759559 -2.0995656 0.0001922 0.0012314 -0.0010973 6 c 6.0 2.5013376 -0.7428329 -1.0636867 0.0001904 0.0000608 0.0000450 7 o 8.0 3.0989116 1.7002204 -0.0949710 0.0004624 0.0001744 -0.0006170 8 c 6.0 5.7671952 2.1926305 0.0958347 0.0002171 -0.0003224 -0.0001077 9 c 6.0 2.4032159 -2.6601588 1.1221540 -0.0001512 0.0001690 0.0003337 10 c 6.0 -0.3518402 -2.3673099 2.0156400 -0.0002753 0.0005213 0.0001263 11 h 1.0 -1.3820877 3.0860603 1.2506967 -0.0005946 -0.0004362 0.0006240 12 h 1.0 -4.0467811 5.0820331 1.0589088 -0.0004814 0.0000461 0.0003557 13 h 1.0 -4.1023106 2.4725866 3.1232513 -0.0008754 -0.0004561 -0.0003319 14 h 1.0 -5.3678369 -1.6249965 1.0918968 0.0002008 0.0004112 0.0003872 15 h 1.0 -5.3644529 -1.6076350 -2.2250239 -0.0002858 -0.0004038 0.0001933 16 h 1.0 -1.8858107 -4.0065994 -1.3342878 0.0000081 -0.0000543 0.0002293 17 h 1.0 3.8206745 -1.2481620 -2.5383343 -0.0001365 0.0000646 0.0000128 18 h 1.0 6.6707928 2.0828882 -1.7415882 0.0005231 -0.0004105 0.0000194 19 h 1.0 5.9760364 4.0755346 0.8441961 0.0008002 -0.0005044 0.0002961 20 h 1.0 6.6930107 0.8642836 1.3545844 -0.0000278 -0.0007639 -0.0002773 21 h 1.0 3.7807321 -2.2303602 2.5643028 0.0003172 0.0005299 0.0002571 22 h 1.0 2.7147150 -4.5555971 0.4140535 -0.0000277 0.0000162 -0.0000718 23 h 1.0 -0.5391681 -0.6605412 3.1170943 0.0000241 0.0008365 -0.0000074 24 h 1.0 -1.0233137 -3.9652185 3.0985123 -0.0000818 -0.0001080 0.0003704 ***************************************************************************************************************** largest component of gradient 0.0012314 ( tolg = 0.0010000 ) previous largest component 0.0016740 ================================================================================================================================= commence scf/gradient treatment at 47747.52 seconds search 14 ******************* point 14 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.415122 3.157752 1.308738 2 o -4.496916 1.737832 -0.737416 3 c -4.369178 -0.941268 -0.573169 4 c -1.722045 -2.126824 -0.535673 5 o 0.023353 -0.683282 -2.093037 6 c 2.500205 -0.743195 -1.063954 7 o 3.096161 1.699183 -0.091300 8 c 5.765903 2.194549 0.096476 9 c 2.404115 -2.661164 1.120168 10 c -0.350202 -2.370411 2.014889 11 h -1.378550 3.088656 1.246984 12 h -4.043917 5.081759 1.056792 13 h -4.097102 2.475300 3.125226 14 h -5.369032 -1.627443 1.089593 15 h -5.362753 -1.605232 -2.226174 16 h -1.885859 -4.006276 -1.335652 17 h 3.821486 -1.248547 -2.538411 18 h 6.667680 2.085330 -1.741704 19 h 5.971276 4.078536 0.842435 20 h 6.693176 0.868829 1.356234 21 h 3.778845 -2.233513 2.562773 22 h 2.714880 -4.555694 0.414481 23 h -0.539312 -0.665518 3.117138 24 h -1.022827 -3.964576 3.096308 -------------- final energies after 8 cycles at 50325.20 seconds -------------- electronic energy -1098.35066270 nuclear energy 603.33545529 total energy -495.01520741 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005464 -0.0002734 -0.0002756 -0.0004088 0.0002163 -0.0000478 -0.0000162 0.0009462 e/y -0.0002462 0.0002345 0.0001024 0.0000922 -0.0003223 0.0007913 0.0001449 -0.0003937 e/z 0.0001663 -0.0004347 -0.0003014 0.0003221 0.0008553 -0.0006672 -0.0002671 -0.0000642 atom 9 10 11 12 13 14 15 16 e/x 0.0003398 0.0001731 -0.0005422 -0.0004252 -0.0009495 0.0006099 -0.0001745 0.0005430 e/y 0.0002707 0.0000028 -0.0002749 -0.0003570 -0.0004240 -0.0000689 -0.0003798 0.0003694 e/z -0.0000152 -0.0002195 0.0005271 0.0001790 0.0000248 0.0002768 0.0004151 -0.0001568 atom 17 18 19 20 21 22 23 24 e/x 0.0002738 0.0005254 0.0007063 -0.0001064 -0.0002632 -0.0001819 -0.0001079 -0.0000146 e/y -0.0002659 -0.0003184 -0.0005624 -0.0006759 0.0002581 0.0005894 0.0003889 0.0010448 e/z -0.0001104 0.0000296 0.0002162 -0.0002843 -0.0002373 0.0003679 -0.0001980 -0.0004241 nserch update npts func gnorm alpha icode 14 2 14 -495.01520741 0.00346220 1.00000 1 previous energy -495.01515902 convergence -0.00004839 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4151223 3.1577519 1.3087384 -0.0005464 -0.0002462 0.0001663 2 o 8.0 -4.4969164 1.7378317 -0.7374163 -0.0002734 0.0002345 -0.0004347 3 c 6.0 -4.3691775 -0.9412681 -0.5731692 -0.0002756 0.0001024 -0.0003014 4 c 6.0 -1.7220453 -2.1268237 -0.5356735 -0.0004088 0.0000922 0.0003221 5 o 8.0 0.0233529 -0.6832824 -2.0930368 0.0002163 -0.0003223 0.0008553 6 c 6.0 2.5002049 -0.7431948 -1.0639543 -0.0000478 0.0007913 -0.0006672 7 o 8.0 3.0961606 1.6991826 -0.0912999 -0.0000162 0.0001449 -0.0002671 8 c 6.0 5.7659034 2.1945486 0.0964757 0.0009462 -0.0003937 -0.0000642 9 c 6.0 2.4041155 -2.6611641 1.1201685 0.0003398 0.0002707 -0.0000152 10 c 6.0 -0.3502022 -2.3704113 2.0148888 0.0001731 0.0000028 -0.0002195 11 h 1.0 -1.3785498 3.0886557 1.2469839 -0.0005422 -0.0002749 0.0005271 12 h 1.0 -4.0439166 5.0817591 1.0567922 -0.0004252 -0.0003570 0.0001790 13 h 1.0 -4.0971022 2.4753004 3.1252262 -0.0009495 -0.0004240 0.0000248 14 h 1.0 -5.3690319 -1.6274429 1.0895927 0.0006099 -0.0000689 0.0002768 15 h 1.0 -5.3627527 -1.6052322 -2.2261742 -0.0001745 -0.0003798 0.0004151 16 h 1.0 -1.8858590 -4.0062765 -1.3356520 0.0005430 0.0003694 -0.0001568 17 h 1.0 3.8214865 -1.2485466 -2.5384106 0.0002738 -0.0002659 -0.0001104 18 h 1.0 6.6676805 2.0853303 -1.7417038 0.0005254 -0.0003184 0.0000296 19 h 1.0 5.9712755 4.0785358 0.8424345 0.0007063 -0.0005624 0.0002162 20 h 1.0 6.6931763 0.8688285 1.3562340 -0.0001064 -0.0006759 -0.0002843 21 h 1.0 3.7788447 -2.2335132 2.5627730 -0.0002632 0.0002581 -0.0002373 22 h 1.0 2.7148798 -4.5556937 0.4144806 -0.0001819 0.0005894 0.0003679 23 h 1.0 -0.5393117 -0.6655185 3.1171383 -0.0001079 0.0003889 -0.0001980 24 h 1.0 -1.0228270 -3.9645759 3.0963083 -0.0000146 0.0010448 -0.0004241 ***************************************************************************************************************** largest component of gradient 0.0010448 ( tolg = 0.0010000 ) previous largest component 0.0012314 ================================================================================================================================= commence scf/gradient treatment at 50711.78 seconds search 15 ******************* point 15 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.407268 3.160744 1.307661 2 o -4.494042 1.740299 -0.735872 3 c -4.369264 -0.938792 -0.571504 4 c -1.723365 -2.131361 -0.530692 5 o 0.020562 -0.690559 -2.090078 6 c 2.499067 -0.748565 -1.060152 7 o 3.092778 1.696969 -0.084993 8 c 5.758395 2.199421 0.097686 9 c 2.403146 -2.664117 1.117749 10 c -0.349202 -2.374356 2.015300 11 h -1.370704 3.093649 1.239010 12 h -4.037650 5.083628 1.053001 13 h -4.084613 2.481369 3.127573 14 h -5.374331 -1.630113 1.084957 15 h -5.359517 -1.599832 -2.230208 16 h -1.889291 -4.008161 -1.336406 17 h 3.820815 -1.247383 -2.537822 18 h 6.660478 2.090399 -1.742034 19 h 5.960863 4.085827 0.838862 20 h 6.694047 0.878779 1.360087 21 h 3.778088 -2.239108 2.562309 22 h 2.716218 -4.559474 0.412738 23 h -0.538824 -0.674235 3.118423 24 h -1.022120 -3.970248 3.096150 -------------- final energies after 8 cycles at 53294.82 seconds -------------- electronic energy -1098.43771854 nuclear energy 603.42243729 total energy -495.01528125 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005452 -0.0003551 -0.0002437 0.0003089 -0.0009699 0.0000898 0.0011556 -0.0005763 e/y -0.0004391 0.0005881 0.0009781 -0.0004490 -0.0009679 -0.0009068 0.0012087 -0.0002255 e/z 0.0002983 -0.0008923 0.0007947 0.0013999 0.0010908 0.0007431 0.0001004 -0.0001282 atom 9 10 11 12 13 14 15 16 e/x -0.0005484 0.0007435 -0.0004795 -0.0004191 -0.0010148 0.0007891 -0.0005555 0.0007291 e/y 0.0014007 0.0018594 -0.0001024 -0.0005126 -0.0003959 -0.0003748 -0.0005422 0.0005214 e/z -0.0014253 -0.0004415 0.0003918 0.0000017 0.0002774 -0.0001027 -0.0001989 -0.0006218 atom 17 18 19 20 21 22 23 24 e/x 0.0005120 0.0007967 0.0007476 0.0002757 -0.0000978 0.0000571 -0.0000749 -0.0003248 e/y -0.0002351 -0.0002421 -0.0005121 -0.0010884 0.0002138 0.0002781 -0.0008355 0.0007812 e/z -0.0005222 -0.0003839 0.0001559 0.0001759 0.0000457 0.0003714 -0.0008278 -0.0003024 nserch update npts func gnorm alpha icode 15 3 15 -495.01528125 0.00571390 1.00000 2 previous energy -495.01520741 convergence -0.00007384 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4072675 3.1607443 1.3076607 -0.0005452 -0.0004391 0.0002983 2 o 8.0 -4.4940425 1.7402988 -0.7358720 -0.0003551 0.0005881 -0.0008923 3 c 6.0 -4.3692645 -0.9387924 -0.5715038 -0.0002437 0.0009781 0.0007947 4 c 6.0 -1.7233647 -2.1313605 -0.5306921 0.0003089 -0.0004490 0.0013999 5 o 8.0 0.0205622 -0.6905589 -2.0900782 -0.0009699 -0.0009679 0.0010908 6 c 6.0 2.4990673 -0.7485650 -1.0601518 0.0000898 -0.0009068 0.0007431 7 o 8.0 3.0927777 1.6969690 -0.0849931 0.0011556 0.0012087 0.0001004 8 c 6.0 5.7583945 2.1994214 0.0976859 -0.0005763 -0.0002255 -0.0001282 9 c 6.0 2.4031456 -2.6641173 1.1177488 -0.0005484 0.0014007 -0.0014253 10 c 6.0 -0.3492023 -2.3743558 2.0153002 0.0007435 0.0018594 -0.0004415 11 h 1.0 -1.3707041 3.0936489 1.2390104 -0.0004795 -0.0001024 0.0003918 12 h 1.0 -4.0376500 5.0836283 1.0530007 -0.0004191 -0.0005126 0.0000017 13 h 1.0 -4.0846132 2.4813692 3.1275728 -0.0010148 -0.0003959 0.0002774 14 h 1.0 -5.3743308 -1.6301133 1.0849568 0.0007891 -0.0003748 -0.0001027 15 h 1.0 -5.3595166 -1.5998318 -2.2302075 -0.0005555 -0.0005422 -0.0001989 16 h 1.0 -1.8892908 -4.0081607 -1.3364064 0.0007291 0.0005214 -0.0006218 17 h 1.0 3.8208152 -1.2473832 -2.5378221 0.0005120 -0.0002351 -0.0005222 18 h 1.0 6.6604779 2.0903990 -1.7420335 0.0007967 -0.0002421 -0.0003839 19 h 1.0 5.9608627 4.0858271 0.8388617 0.0007476 -0.0005121 0.0001559 20 h 1.0 6.6940468 0.8787793 1.3600874 0.0002757 -0.0010884 0.0001759 21 h 1.0 3.7780885 -2.2391081 2.5623087 -0.0000978 0.0002138 0.0000457 22 h 1.0 2.7162180 -4.5594744 0.4127376 0.0000571 0.0002781 0.0003714 23 h 1.0 -0.5388236 -0.6742351 3.1184233 -0.0000749 -0.0008355 -0.0008278 24 h 1.0 -1.0221198 -3.9702479 3.0961500 -0.0003248 0.0007812 -0.0003024 ***************************************************************************************************************** largest component of gradient 0.0018594 ( tolg = 0.0010000 ) previous largest component 0.0010448 ================================================================================================================================= commence scf/gradient treatment at 53681.70 seconds search 16 ******************* point 16 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.406722 3.161183 1.307362 2 o -4.493687 1.739711 -0.734980 3 c -4.369021 -0.939771 -0.572298 4 c -1.723674 -2.130911 -0.532092 5 o 0.021532 -0.689591 -2.091169 6 c 2.498977 -0.747658 -1.060895 7 o 3.091622 1.695760 -0.085093 8 c 5.758971 2.199647 0.097814 9 c 2.403694 -2.665518 1.119174 10 c -0.349946 -2.376215 2.015742 11 h -1.370225 3.093751 1.238619 12 h -4.037231 5.084141 1.052999 13 h -4.083598 2.481765 3.127295 14 h -5.375120 -1.629738 1.085059 15 h -5.358961 -1.599290 -2.230009 16 h -1.890020 -4.008682 -1.335785 17 h 3.820303 -1.247148 -2.537300 18 h 6.659681 2.090641 -1.741650 19 h 5.960115 4.086339 0.838706 20 h 6.693771 0.879868 1.359911 21 h 3.778186 -2.239322 2.562263 22 h 2.716161 -4.559753 0.412366 23 h -0.538749 -0.673400 3.119251 24 h -1.021795 -3.971029 3.096452 -------------- final energies after 7 cycles at 55941.08 seconds -------------- electronic energy -1098.40222704 nuclear energy 603.38692119 total energy -495.01530586 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005709 -0.0002539 -0.0002128 -0.0001328 -0.0003599 0.0001902 0.0003739 0.0003226 e/y -0.0002673 0.0004874 0.0003997 -0.0000859 -0.0005780 -0.0000787 0.0004730 -0.0003699 e/z 0.0002048 -0.0005804 0.0000163 0.0009654 0.0008568 -0.0000490 -0.0001308 -0.0000890 atom 9 10 11 12 13 14 15 16 e/x 0.0001037 0.0003314 -0.0005025 -0.0004129 -0.0010085 0.0005622 -0.0002857 0.0006348 e/y 0.0008541 0.0003895 -0.0001435 -0.0004653 -0.0004209 -0.0002803 -0.0003759 0.0004125 e/z -0.0004403 -0.0003007 0.0004000 0.0000551 0.0001947 0.0001491 0.0002288 -0.0004190 atom 17 18 19 20 21 22 23 24 e/x 0.0002372 0.0006524 0.0007660 0.0001013 -0.0003331 -0.0000515 -0.0001003 -0.0000510 e/y -0.0001597 -0.0002291 -0.0004812 -0.0008464 0.0002000 0.0004794 -0.0000255 0.0011120 e/z -0.0002293 -0.0001544 0.0001670 -0.0000424 -0.0002701 0.0003395 -0.0004074 -0.0004646 nserch update npts func gnorm alpha icode 16 1 16 -495.01530586 0.00364814 1.00000 1 previous energy -495.01528125 convergence -0.00002461 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4067223 3.1611834 1.3073625 -0.0005709 -0.0002673 0.0002048 2 o 8.0 -4.4936874 1.7397107 -0.7349796 -0.0002539 0.0004874 -0.0005804 3 c 6.0 -4.3690207 -0.9397705 -0.5722984 -0.0002128 0.0003997 0.0000163 4 c 6.0 -1.7236736 -2.1309115 -0.5320920 -0.0001328 -0.0000859 0.0009654 5 o 8.0 0.0215321 -0.6895910 -2.0911691 -0.0003599 -0.0005780 0.0008568 6 c 6.0 2.4989775 -0.7476582 -1.0608948 0.0001902 -0.0000787 -0.0000490 7 o 8.0 3.0916221 1.6957602 -0.0850935 0.0003739 0.0004730 -0.0001308 8 c 6.0 5.7589708 2.1996469 0.0978141 0.0003226 -0.0003699 -0.0000890 9 c 6.0 2.4036940 -2.6655180 1.1191741 0.0001037 0.0008541 -0.0004403 10 c 6.0 -0.3499458 -2.3762152 2.0157417 0.0003314 0.0003895 -0.0003007 11 h 1.0 -1.3702246 3.0937513 1.2386187 -0.0005025 -0.0001435 0.0004000 12 h 1.0 -4.0372309 5.0841409 1.0529989 -0.0004129 -0.0004653 0.0000551 13 h 1.0 -4.0835984 2.4817651 3.1272954 -0.0010085 -0.0004209 0.0001947 14 h 1.0 -5.3751198 -1.6297385 1.0850595 0.0005622 -0.0002803 0.0001491 15 h 1.0 -5.3589611 -1.5992896 -2.2300087 -0.0002857 -0.0003759 0.0002288 16 h 1.0 -1.8900199 -4.0086821 -1.3357846 0.0006348 0.0004125 -0.0004190 17 h 1.0 3.8203033 -1.2471480 -2.5372999 0.0002372 -0.0001597 -0.0002293 18 h 1.0 6.6596812 2.0906411 -1.7416497 0.0006524 -0.0002291 -0.0001544 19 h 1.0 5.9601151 4.0863392 0.8387058 0.0007660 -0.0004812 0.0001670 20 h 1.0 6.6937710 0.8798677 1.3599115 0.0001013 -0.0008464 -0.0000424 21 h 1.0 3.7781863 -2.2393219 2.5622630 -0.0003331 0.0002000 -0.0002701 22 h 1.0 2.7161610 -4.5597526 0.4123661 -0.0000515 0.0004794 0.0003395 23 h 1.0 -0.5387487 -0.6733996 3.1192511 -0.0001003 -0.0000255 -0.0004074 24 h 1.0 -1.0217950 -3.9710291 3.0964524 -0.0000510 0.0011120 -0.0004646 ***************************************************************************************************************** largest component of gradient 0.0011120 ( tolg = 0.0010000 ) previous largest component 0.0018594 ================================================================================================================================= commence scf/gradient treatment at 56327.67 seconds search 17 ******************* point 17 nuclear coordinates ******************* atom x y z ============================================================ 1 c -3.404159 3.162383 1.306443 2 o -4.492548 1.737522 -0.732374 3 c -4.368065 -0.941565 -0.572371 4 c -1.723078 -2.130526 -0.536426 5 o 0.023148 -0.686996 -2.095016 6 c 2.498124 -0.747305 -1.060675 7 o 3.089943 1.693637 -0.084506 8 c 5.757522 2.201308 0.098214 9 c 2.403229 -2.669353 1.121151 10 c -0.351434 -2.377964 2.017092 11 h -1.367969 3.094396 1.236823 12 h -4.035377 5.086230 1.052752 13 h -4.079071 2.483655 3.126421 14 h -5.377644 -1.628480 1.084390 15 h -5.357678 -1.597602 -2.231036 16 h -1.892870 -4.010534 -1.333903 17 h 3.819238 -1.246431 -2.536271 18 h 6.656752 2.091670 -1.740956 19 h 5.956676 4.088499 0.837956 20 h 6.693316 0.883668 1.360102 21 h 3.779682 -2.240220 2.563476 22 h 2.716392 -4.561905 0.410842 23 h -0.538299 -0.673285 3.121080 24 h -1.021566 -3.976021 3.098539 -------------- final energies after 8 cycles at 58910.60 seconds -------------- electronic energy -1098.34613543 nuclear energy 603.33079232 total energy -495.01534312 ====================== gradient of the energy ====================== atom 1 2 3 4 5 6 7 8 e/x -0.0005024 -0.0001377 0.0000261 -0.0000919 0.0005781 -0.0002563 -0.0000185 0.0008796 e/y -0.0002052 -0.0002834 -0.0002568 0.0001655 0.0005260 0.0007043 -0.0003152 -0.0003585 e/z 0.0001977 -0.0000576 0.0000124 -0.0006637 -0.0001361 -0.0003561 -0.0005630 -0.0000189 atom 9 10 11 12 13 14 15 16 e/x 0.0000588 0.0000020 -0.0006063 -0.0004889 -0.0009270 0.0001452 -0.0000936 0.0002363 e/y -0.0004221 0.0004884 -0.0002268 -0.0000575 -0.0004006 0.0001394 -0.0002471 0.0002480 e/z 0.0001943 0.0000650 0.0004515 0.0001797 -0.0001640 0.0002371 0.0003397 0.0000793 atom 17 18 19 20 21 22 23 24 e/x -0.0000794 0.0004781 0.0008184 -0.0000462 0.0000668 -0.0000205 -0.0000389 0.0000183 e/y -0.0000088 -0.0002584 -0.0005240 -0.0006093 0.0004682 0.0005802 0.0005983 0.0002555 e/z -0.0000674 0.0001135 0.0001683 -0.0002840 0.0000601 0.0001603 -0.0000851 0.0001372 ********************** optimization converged ********************** nserch update npts func gnorm alpha icode 17 2 17 -495.01534312 0.00303575 1.00000 3 previous energy -495.01530586 convergence -0.00003726 ***************************************************************************************************************** coordinates (bohr) gradient (hartree/bohr) atom znuc x y z x y z ***************************************************************************************************************** 1 c 6.0 -3.4041590 3.1623835 1.3064428 -0.0005024 -0.0002052 0.0001977 2 o 8.0 -4.4925477 1.7375225 -0.7323736 -0.0001377 -0.0002834 -0.0000576 3 c 6.0 -4.3680655 -0.9415649 -0.5723714 0.0000261 -0.0002568 0.0000124 4 c 6.0 -1.7230776 -2.1305259 -0.5364262 -0.0000919 0.0001655 -0.0006637 5 o 8.0 0.0231481 -0.6869961 -2.0950156 0.0005781 0.0005260 -0.0001361 6 c 6.0 2.4981237 -0.7473048 -1.0606750 -0.0002563 0.0007043 -0.0003561 7 o 8.0 3.0899435 1.6936366 -0.0845061 -0.0000185 -0.0003152 -0.0005630 8 c 6.0 5.7575222 2.2013078 0.0982135 0.0008796 -0.0003585 -0.0000189 9 c 6.0 2.4032286 -2.6693525 1.1211507 0.0000588 -0.0004221 0.0001943 10 c 6.0 -0.3514339 -2.3779641 2.0170916 0.0000020 0.0004884 0.0000650 11 h 1.0 -1.3679685 3.0943955 1.2368229 -0.0006063 -0.0002268 0.0004515 12 h 1.0 -4.0353773 5.0862299 1.0527516 -0.0004889 -0.0000575 0.0001797 13 h 1.0 -4.0790706 2.4836545 3.1264211 -0.0009270 -0.0004006 -0.0001640 14 h 1.0 -5.3776438 -1.6284799 1.0843901 0.0001452 0.0001394 0.0002371 15 h 1.0 -5.3576784 -1.5976018 -2.2310358 -0.0000936 -0.0002471 0.0003397 16 h 1.0 -1.8928700 -4.0105339 -1.3339033 0.0002363 0.0002480 0.0000793 17 h 1.0 3.8192384 -1.2464310 -2.5362705 -0.0000794 -0.0000088 -0.0000674 18 h 1.0 6.6567523 2.0916696 -1.7409564 0.0004781 -0.0002584 0.0001135 19 h 1.0 5.9566759 4.0884994 0.8379559 0.0008184 -0.0005240 0.0001683 20 h 1.0 6.6933161 0.8836678 1.3601019 -0.0000462 -0.0006093 -0.0002840 21 h 1.0 3.7796818 -2.2402198 2.5634757 0.0000668 0.0004682 0.0000601 22 h 1.0 2.7163923 -4.5619049 0.4108420 -0.0000205 0.0005802 0.0001603 23 h 1.0 -0.5382986 -0.6732852 3.1210802 -0.0000389 0.0005983 -0.0000851 24 h 1.0 -1.0215659 -3.9760215 3.0985385 0.0000183 0.0002555 0.0001372 ***************************************************************************************************************** largest component of gradient 0.0009270 ( tolg = 0.0010000 ) previous largest component 0.0011120 ================================================================================================================================= =============================== bond lengths in bohr (angstrom) =============================== 1--2 2.7150675 1-11 2.0385144 1-12 2.0405835 1-13 2.0563316 2--3 2.6867463 3--4 2.9001519 3-14 2.0581447 (1.4367514) (1.0787351) (1.0798300) (1.0881635) (1.4217645) (1.5346939) (1.0891229) 3-15 2.0398249 4--5 2.7499606 4-10 2.9091382 4-16 2.0492021 5--6 2.6830956 6--7 2.6946895 6--9 2.9092329 (1.0794285) (1.4552161) (1.5394492) (1.0843908) (1.4198327) (1.4259679) (1.5394993) 6-17 2.0425114 7--8 2.7215975 8-18 2.0501661 8-19 2.0367555 8-20 2.0504262 9-10 2.9113197 9-21 2.0393822 (1.0808502) (1.4402069) (1.0849009) (1.0778043) (1.0850385) (1.5406036) (1.0791943) 9-22 2.0455719 10-23 2.0395194 10-24 2.0426433 (1.0824697) (1.0792669) (1.0809200) =========== bond angles =========== 1--2--3 117.387692 2--1-11 110.932271 2--1-12 106.106035 2--1-13 111.089555 2--3--4 116.858589 2--3-14 110.978296 2--3-15 104.465396 3--4--5 110.910209 3--4-10 118.408863 3--4-16 107.201001 4--3-14 107.491569 4--3-15 108.704604 4--5--6 110.821368 4-10--9 100.632705 4-10-23 111.151671 4-10-24 112.121675 5--4-10 104.047925 5--4-16 108.278432 5--6--7 108.776598 5--6--9 105.895016 5--6-17 108.882432 6--7--8 114.114107 6--9-10 101.276009 6--9-21 111.676595 6--9-22 110.232864 7--6--9 109.508253 7--6-17 109.938529 7--8-18 111.082068 7--8-19 107.041219 7--8-20 111.640342 9--6-17 113.669306 9-10-23 109.689886 9-10-24 113.268738 10--4-16 107.615421 10--9-21 113.572540 10--9-22 110.140181 11--1-12 109.644153 11--1-13 110.307342 12--1-13 108.644318 14--3-15 108.013575 18--8-19 109.419408 18--8-20 108.514538 19--8-20 109.103876 21--9-22 109.690308 23-10-24 109.710272 =============== dihedral angles =============== 11--1--2--3 -73.044899 12--1--2--3 167.937045 13--1--2--3 50.032521 1--2--3--4 62.351384 1--2--3-14 -61.359565 1--2--3-15 -177.524259 2--3--4--5 34.231232 2--3--4-10 -85.906625 2--3--4-16 152.248904 14--3--4--5 159.706586 14--3--4-10 39.568728 14--3--4-16 -82.275742 15--3--4--5 -83.613214 15--3--4-10 156.248928 15--3--4-16 34.404458 3--4--5--6 -146.536725 10--4--5--6 -18.176523 16--4--5--6 96.102424 3--4-10--9 160.007285 3--4-10-23 43.889665 3--4-10-24 -79.315567 5--4-10--9 36.391546 5--4-10-23 -79.726073 5--4-10-24 157.068695 16--4-10--9 -78.358307 16--4-10-23 165.524074 16--4-10-24 42.318842 4--5--6--7 109.488147 4--5--6--9 -8.128111 4--5--6-17 -130.713569 5--6--7--8 156.804853 9--6--7--8 -87.896711 17--6--7--8 37.665145 5--6--9-10 30.824641 5--6--9-21 152.027050 5--6--9-22 -85.769885 7--6--9-10 -86.301057 7--6--9-21 34.901352 7--6--9-22 157.104417 17--6--9-10 150.311245 17--6--9-21 -88.486346 17--6--9-22 33.716719 6--7--8-18 -60.137807 6--7--8-19 -179.534914 6--7--8-20 61.132623 6--9-10--4 -40.292916 6--9-10-23 76.908726 6--9-10-24 -160.148003 21--9-10--4 -160.155578 21--9-10-23 -42.953937 21--9-10-24 79.989334 22--9-10--4 76.369574 22--9-10-23 -166.428785 22--9-10-24 -43.485513 ================================================================================================================================= 3-21g optimization a11c ================================================================================ nuclear energy = 603.330792316497 electronic energy = -1098.346135431826 total energy = -495.015343115328 =============================================== m.o. irrep orbital energy orbital occupancy =============================================== 1 1 -20.45475290 2.0000000 2 1 -20.45104135 2.0000000 3 1 -20.43094782 2.0000000 4 1 -11.28052448 2.0000000 5 1 -11.22788077 2.0000000 6 1 -11.22139540 2.0000000 7 1 -11.21330447 2.0000000 8 1 -11.19098370 2.0000000 9 1 -11.17503833 2.0000000 10 1 -11.17405668 2.0000000 11 1 -1.40539661 2.0000000 12 1 -1.34616027 2.0000000 13 1 -1.33148996 2.0000000 14 1 -1.07531903 2.0000000 15 1 -1.02870142 2.0000000 16 1 -0.95551246 2.0000000 17 1 -0.92743778 2.0000000 18 1 -0.86958214 2.0000000 19 1 -0.81243489 2.0000000 20 1 -0.78376534 2.0000000 21 1 -0.70909121 2.0000000 22 1 -0.68558561 2.0000000 23 1 -0.65209597 2.0000000 24 1 -0.64016340 2.0000000 25 1 -0.63622014 2.0000000 26 1 -0.62595556 2.0000000 27 1 -0.60823627 2.0000000 28 1 -0.58837527 2.0000000 29 1 -0.56726082 2.0000000 30 1 -0.54336237 2.0000000 31 1 -0.53121128 2.0000000 32 1 -0.52223110 2.0000000 33 1 -0.51155149 2.0000000 34 1 -0.49736494 2.0000000 35 1 -0.48096056 2.0000000 36 1 -0.46220434 2.0000000 37 1 -0.43078259 2.0000000 38 1 -0.42478768 2.0000000 39 1 -0.41018716 2.0000000 40 1 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0.0146 0.0238 0.0367 0.0111 -0.0221 -0.0368 -0.0212 29 4 c s 0.0034 0.0034 -0.0167 -0.0217 -0.0066 0.0047 0.0076 0.0252 0.0226 30 4 c x -0.1038 0.0161 0.0248 0.1295 0.0272 0.0156 0.0295 -0.0061 0.0434 31 4 c y 0.0247 0.0961 -0.0265 -0.1354 0.1089 0.0971 -0.0349 -0.0547 0.0645 32 4 c z -0.1405 0.0808 0.0589 -0.0476 -0.0227 -0.0021 -0.0803 -0.1398 -0.1029 33 4 c s 0.0456 -0.0414 -0.0681 -0.1556 -0.5678 -0.2765 0.3245 0.4146 0.1545 34 4 c x -0.1421 0.0827 0.0592 0.1725 0.0650 -0.0855 0.1365 -0.1770 0.0840 35 4 c y 0.0118 0.0375 -0.0260 -0.0864 0.3405 0.3219 -0.1990 -0.3550 0.0813 36 4 c z -0.0703 0.0492 0.0226 0.0068 -0.0572 -0.0424 -0.2400 -0.5169 -0.2957 37 5 o s 0.0106 0.0026 -0.0140 -0.0038 0.0318 0.0286 0.0259 0.0302 0.0546 38 5 o s -0.0126 -0.0061 0.0187 0.0019 -0.0214 -0.0151 -0.0158 -0.0207 -0.0245 39 5 o x -0.0482 0.0786 -0.0393 -0.0607 0.0046 -0.0095 -0.0001 0.0217 -0.0221 40 5 o y 0.0706 -0.2855 -0.0302 0.1396 -0.0114 -0.0008 0.0601 -0.0179 0.0809 41 5 o z 0.1279 -0.1220 -0.1622 0.1038 -0.0670 -0.0301 -0.0084 -0.0222 -0.0502 42 5 o s -0.0375 -0.0044 0.0409 0.0191 -0.2313 -0.2362 -0.1948 -0.2224 -0.4701 43 5 o x -0.0668 0.0949 -0.0657 -0.0982 0.0067 -0.0488 0.0116 0.0381 -0.0521 44 5 o y 0.0735 -0.3389 -0.0258 0.1828 -0.0256 0.0029 0.1294 -0.0214 0.1450 45 5 o z 0.1638 -0.1456 -0.2071 0.1245 -0.1377 -0.0592 -0.0087 -0.0286 -0.1147 46 6 c s -0.0156 0.0105 -0.0015 0.0026 0.0189 -0.0365 -0.0346 0.0204 -0.0211 47 6 c s 0.0134 -0.0042 -0.0028 -0.0056 -0.0013 0.0152 0.0217 0.0235 0.0309 48 6 c x -0.0136 -0.0186 -0.0080 0.0388 -0.0922 -0.0051 0.0069 -0.1105 -0.0844 49 6 c y -0.0519 0.0857 -0.0708 -0.0194 0.0649 -0.0279 -0.0515 0.1365 0.0085 50 6 c z 0.0062 -0.0104 0.1665 -0.0315 0.0343 -0.0615 -0.0997 0.0187 -0.1028 51 6 c s 0.0652 -0.0608 0.0048 0.0070 -0.3782 0.4597 0.3804 -0.5299 0.0891 52 6 c x -0.0175 0.0095 -0.0305 0.0183 -0.2634 -0.0211 0.2028 -0.3401 -0.1435 53 6 c y 0.0004 -0.0156 -0.0089 0.0188 0.1521 -0.1481 -0.0438 0.4796 0.0021 54 6 c z 0.0225 -0.0553 0.0305 0.0127 0.0616 -0.2123 -0.2972 0.0443 -0.3884 55 7 o s 0.0043 -0.0074 -0.0052 -0.0015 0.0327 -0.0071 -0.0080 0.0465 -0.0199 56 7 o s 0.0003 -0.0013 0.0070 0.0056 -0.0230 -0.0005 0.0019 -0.0199 0.0070 57 7 o x 0.0109 -0.0095 -0.0194 -0.0201 -0.0034 0.0085 0.0181 -0.0374 0.0375 58 7 o y 0.1008 -0.1351 0.1416 0.0399 -0.0093 0.0083 -0.0404 0.0237 -0.0364 59 7 o z -0.1012 0.0094 -0.3448 0.0682 -0.0251 0.0078 0.0265 0.0041 0.0333 60 7 o s -0.0390 0.0714 0.0185 -0.0121 -0.2406 0.0930 0.0642 -0.4145 0.1965 61 7 o x 0.0150 -0.0063 -0.0119 -0.0297 -0.0435 0.0122 0.0159 -0.0776 0.1010 62 7 o y 0.1374 -0.1933 0.1774 0.0626 -0.0409 0.0062 -0.0727 0.0662 -0.1334 63 7 o z -0.1224 0.0105 -0.4206 0.0861 -0.0327 0.0130 0.0662 -0.0117 0.0508 64 8 c s -0.0023 0.0019 0.0011 0.0023 0.0322 -0.0932 0.0191 -0.0109 -0.0172 65 8 c s 0.0030 -0.0026 -0.0006 -0.0026 -0.0016 0.0315 -0.0061 0.0198 0.0079 66 8 c x -0.0154 0.0263 0.0151 0.0027 -0.1134 0.0923 0.0002 -0.1050 0.0233 67 8 c y -0.0461 0.0495 -0.0438 -0.0054 0.0126 -0.0252 0.0328 -0.0689 0.1240 68 8 c z 0.0442 -0.0070 0.0961 -0.0138 -0.0135 0.0291 -0.0497 0.1119 -0.0054 69 8 c s 0.0062 -0.0049 -0.0093 -0.0094 -0.5711 1.2915 -0.2318 -0.0708 0.3066 70 8 c x -0.0116 0.0239 0.0098 -0.0038 -0.4331 0.4308 -0.0362 -0.3411 0.1041 71 8 c y -0.0277 0.0319 -0.0065 -0.0040 0.0423 -0.0134 0.1646 -0.2618 0.6195 72 8 c z 0.0168 -0.0002 0.0100 0.0006 -0.0328 0.1130 -0.1057 0.4274 0.0781 73 9 c s -0.0130 0.0034 -0.0229 0.0104 0.0470 -0.0496 -0.0098 -0.0713 0.0279 74 9 c s 0.0094 -0.0086 0.0150 -0.0038 -0.0198 0.0160 -0.0106 0.0133 -0.0108 75 9 c x -0.0888 -0.0002 0.0606 0.0240 -0.0723 0.0239 -0.0403 0.0514 -0.0177 76 9 c y 0.0500 -0.0522 0.1419 -0.0101 0.0791 0.0146 -0.1131 0.0110 0.0290 77 9 c z -0.0163 0.0631 -0.1351 -0.0006 -0.0339 0.0796 -0.0894 0.0044 -0.0705 78 9 c s 0.0662 0.0121 0.1891 -0.0669 -0.6378 0.6553 0.2450 1.0505 -0.3485 79 9 c x -0.1034 -0.0302 0.0656 0.0482 -0.2991 -0.0300 -0.3298 0.2792 -0.1841 80 9 c y 0.0131 -0.0156 0.1215 -0.0133 0.3516 0.0000 -0.3988 0.0615 0.1570 81 9 c z -0.0476 0.0863 -0.1600 0.0039 -0.1205 0.4533 -0.4360 -0.0189 -0.3178 82 10 c s 0.0177 -0.0036 -0.0064 0.0014 0.0502 0.0329 0.0107 -0.0300 -0.0401 83 10 c s -0.0109 0.0078 0.0085 -0.0026 -0.0241 -0.0148 0.0019 0.0042 0.0211 84 10 c x 0.1214 -0.0152 -0.0957 -0.0011 0.0079 -0.0303 -0.0156 -0.0639 -0.0383 85 10 c y -0.0511 -0.0124 0.0034 0.0384 0.0225 0.0342 -0.1268 0.0096 0.0874 86 10 c z 0.1138 -0.0688 -0.0291 0.0228 -0.0860 -0.0239 -0.0354 -0.0122 0.0042 87 10 c s -0.1018 -0.0172 0.0388 -0.0162 -0.6360 -0.3855 -0.2175 0.4950 0.4954 88 10 c x 0.1223 -0.0576 -0.1327 0.0126 -0.0089 -0.2821 -0.1866 -0.3220 -0.0903 89 10 c y -0.0354 -0.0169 -0.0163 0.0344 0.0716 0.2032 -0.4655 0.1915 0.3405 90 10 c z 0.1185 -0.0486 0.0126 0.0268 -0.3983 -0.1801 0.0276 -0.0998 0.1209 91 11 h s 0.0482 -0.0329 -0.0285 -0.1291 0.0046 0.0056 0.0080 0.0187 0.0127 92 11 h s 0.0753 -0.0891 -0.0530 -0.1202 0.2132 0.0639 0.1715 0.1405 -0.4156 93 12 h s -0.0681 -0.0453 0.0107 0.0449 0.0147 0.0155 0.0106 -0.0117 -0.0231 94 12 h s -0.0736 -0.0521 0.0127 0.0587 0.2198 0.2364 0.2789 -0.1284 -0.6826 95 13 h s 0.0678 0.1002 0.0117 0.0776 -0.0138 -0.0114 -0.0154 0.0062 0.0146 96 13 h s 0.1039 0.1404 0.0221 0.1285 0.2097 0.2676 0.5834 0.2651 -0.4951 97 14 h s 0.0899 0.0535 0.0028 0.1106 0.0031 -0.0043 0.0145 0.0308 0.0574 98 14 h s 0.1265 0.0770 0.0158 0.1820 0.3620 0.5109 0.3668 0.6275 0.3114 99 15 h s -0.1294 -0.0197 0.0243 -0.0006 0.0093 0.0182 0.0061 -0.0247 -0.0380 100 15 h s -0.1415 -0.0200 0.0329 0.0010 0.2918 0.5313 -0.0004 -0.3400 -0.4086 101 16 h s 0.0392 -0.1151 -0.0219 0.1008 -0.0027 0.0278 -0.0084 -0.0085 0.0055 102 16 h s 0.0392 -0.1481 -0.0229 0.1591 0.5835 0.5168 -0.5007 -0.8074 -0.0782 103 17 h s 0.0207 -0.0450 -0.1095 0.0546 -0.0018 0.0213 -0.0208 0.0042 0.0001 104 17 h s 0.0243 -0.0716 -0.1479 0.0831 0.4761 -0.3635 -0.6412 0.5961 -0.2461 105 18 h s -0.0387 0.0092 -0.0887 0.0160 0.0046 -0.0005 0.0186 0.0131 0.0246 106 18 h s -0.0507 0.0102 -0.1368 0.0304 0.3591 -0.5714 0.0122 0.6185 -0.0101 107 19 h s -0.0224 0.0387 -0.0059 -0.0123 0.0087 -0.0194 -0.0084 0.0064 -0.0377 108 19 h s -0.0252 0.0447 -0.0072 -0.0150 0.2013 -0.5784 -0.0240 0.1098 -0.8668 109 20 h s 0.0503 -0.0289 0.1008 -0.0058 0.0053 0.0040 -0.0061 0.0030 0.0055 110 20 h s 0.0635 -0.0386 0.1612 -0.0068 0.4695 -0.8065 0.3150 -0.3716 0.2912 111 21 h s -0.0387 0.0233 0.0028 0.0040 0.0126 0.0206 0.0413 -0.0058 0.0382 112 21 h s -0.0413 0.0319 -0.0255 0.0007 0.5465 -0.5487 0.7043 -0.6307 0.5932 113 22 h s -0.0351 0.0164 -0.0464 0.0063 0.0115 -0.0079 -0.0417 0.0382 0.0046 114 22 h s -0.0604 0.0324 -0.0875 0.0169 0.6605 -0.0848 -0.7983 -0.2933 0.2260 115 23 h s -0.0050 -0.0337 0.0007 0.0396 -0.0222 -0.0343 0.0310 -0.0156 -0.0072 116 23 h s -0.0024 -0.0344 -0.0386 0.0566 0.3075 -0.0562 0.6922 -0.2948 -0.6105 117 24 h s 0.0393 -0.0148 0.0211 -0.0176 0.0329 0.0048 -0.0262 0.0265 0.0287 118 24 h s 0.0600 -0.0286 0.0020 -0.0107 0.6885 0.3677 -0.4811 -0.0676 0.0971 --------------------------------------------------------------------------------------------------------------------------------- ********************* wavefunction analysis ********************* commence analysis at 59297.92 seconds dipole moments nuclear electronic total x -0.2112334 1.3303227 1.1190893 y -1.2711839 0.2548933 -1.0162906 z 0.9956068 0.0435950 1.0392018 total dipole moment = 1.8344339 (a.u.) 4.6623616 (debye) --------------------------------------------------------------------------------------------------------------------------------- --------------------------------------- mulliken and lowdin population analyses all electrons --------------------------------------- ----- total gross population in aos ------ 1 1 c s 1.98743 1.97615 2 1 c s 0.36860 0.42287 3 1 c x 0.56731 0.53160 4 1 c y 0.52605 0.50198 5 1 c z 0.47836 0.45081 6 1 c s 1.03692 0.58582 7 1 c x 0.50938 0.57116 8 1 c y 0.46613 0.53476 9 1 c z 0.33998 0.47889 10 2 o s 1.98608 1.98015 11 2 o s 0.41100 0.56507 12 2 o x 0.81811 0.82738 13 2 o y 0.55755 0.54655 14 2 o z 0.71324 0.71615 15 2 o s 1.50268 0.99757 16 2 o x 0.99759 0.99876 17 2 o y 0.73484 0.76811 18 2 o z 0.91704 0.92905 19 3 c s 1.98854 1.97578 20 3 c s 0.36520 0.42073 21 3 c x 0.55137 0.52565 22 3 c y 0.43606 0.42720 23 3 c z 0.58134 0.54252 24 3 c s 1.00092 0.55800 25 3 c x 0.36459 0.53287 26 3 c y 0.21500 0.40049 27 3 c z 0.53965 0.57705 28 4 c s 1.98976 1.97587 29 4 c s 0.35626 0.42577 30 4 c x 0.51491 0.51188 31 4 c y 0.53079 0.50268 32 4 c z 0.49955 0.48098 33 4 c s 0.99710 0.55347 34 4 c x 0.29494 0.47334 35 4 c y 0.43514 0.51729 36 4 c z 0.31703 0.48367 37 5 o s 1.98674 1.98045 38 5 o s 0.40998 0.57188 39 5 o x 0.55165 0.54028 40 5 o y 0.78382 0.78881 41 5 o z 0.74861 0.75590 42 5 o s 1.53670 1.00082 43 5 o x 0.71004 0.75454 44 5 o y 0.96010 0.97393 45 5 o z 0.95817 0.96631 46 6 c s 1.98869 1.97518 47 6 c s 0.37489 0.42564 48 6 c x 0.47729 0.46426 49 6 c y 0.46310 0.44967 50 6 c z 0.55099 0.52165 51 6 c s 0.84274 0.54420 52 6 c x 0.24907 0.42317 53 6 c y 0.21231 0.42302 54 6 c z 0.35529 0.49569 55 7 o s 1.98626 1.98027 56 7 o s 0.40956 0.56831 57 7 o x 0.60325 0.59547 58 7 o y 0.65671 0.65710 59 7 o z 0.82840 0.83816 60 7 o s 1.51558 1.00799 61 7 o x 0.80706 0.83282 62 7 o y 0.84718 0.86727 63 7 o z 1.00116 1.00481 64 8 c s 1.98741 1.97609 65 8 c s 0.36875 0.42214 66 8 c x 0.42325 0.40904 67 8 c y 0.57341 0.53841 68 8 c z 0.57238 0.53143 69 8 c s 1.03232 0.58421 70 8 c x 0.24206 0.40513 71 8 c y 0.54456 0.58733 72 8 c z 0.52721 0.59136 73 9 c s 1.98978 1.97656 74 9 c s 0.34455 0.42132 75 9 c x 0.53674 0.52088 76 9 c y 0.55219 0.52752 77 9 c z 0.53746 0.52011 78 9 c s 1.13058 0.56706 79 9 c x 0.44871 0.54923 80 9 c y 0.48000 0.56276 81 9 c z 0.47527 0.56444 82 10 c s 1.98972 1.97650 83 10 c s 0.34333 0.41699 84 10 c x 0.51527 0.50391 85 10 c y 0.56028 0.53195 86 10 c z 0.54403 0.52612 87 10 c s 1.12587 0.56234 88 10 c x 0.37103 0.53010 89 10 c y 0.60210 0.59213 90 10 c z 0.41775 0.54729 91 11 h s 0.48398 0.48162 92 11 h s 0.28070 0.42867 93 12 h s 0.48555 0.48381 94 12 h s 0.30300 0.42981 95 13 h s 0.48720 0.48809 96 13 h s 0.35693 0.45872 97 14 h s 0.48513 0.49353 98 14 h s 0.33839 0.44876 99 15 h s 0.48622 0.49370 100 15 h s 0.28092 0.41661 101 16 h s 0.48771 0.50242 102 16 h s 0.29957 0.42782 103 17 h s 0.49683 0.50818 104 17 h s 0.29675 0.43279 105 18 h s 0.48484 0.48522 106 18 h s 0.32318 0.44310 107 19 h s 0.48409 0.48099 108 19 h s 0.28942 0.42308 109 20 h s 0.48750 0.48848 110 20 h s 0.33371 0.44876 111 21 h s 0.47208 0.47624 112 21 h s 0.29475 0.42498 113 22 h s 0.47196 0.48071 114 22 h s 0.30930 0.43014 115 23 h s 0.47157 0.47991 116 23 h s 0.27912 0.41838 117 24 h s 0.47217 0.47757 118 24 h s 0.30961 0.42986 ----- condensed to atoms ----- ----- total gross population on atoms ---- 1 c 6.0 6.28017 6.05405 2 o 8.0 8.63812 8.32878 3 c 6.0 6.04268 5.96029 4 c 6.0 5.93547 5.92495 5 o 8.0 8.64582 8.33291 6 c 6.0 5.51438 5.72249 7 o 8.0 8.65516 8.35221 8 c 6.0 6.27135 6.04515 9 c 6.0 6.49527 6.20989 10 c 6.0 6.46939 6.18733 11 h 1.0 0.76468 0.91030 12 h 1.0 0.78855 0.91362 13 h 1.0 0.84413 0.94681 14 h 1.0 0.82352 0.94228 15 h 1.0 0.76714 0.91031 16 h 1.0 0.78729 0.93025 17 h 1.0 0.79358 0.94097 18 h 1.0 0.80802 0.92831 19 h 1.0 0.77351 0.90407 20 h 1.0 0.82121 0.93724 21 h 1.0 0.76683 0.90122 22 h 1.0 0.78126 0.91085 23 h 1.0 0.75069 0.89830 24 h 1.0 0.78178 0.90742 end of wavefunction analysis at 59318.56 seconds. --------------------------------------------------------------------------------------------------------------------------------- ************************************************************ ************************************************************ * * * job option complete at 59318.56 seconds * * * ************************************************************ ************************************************************ end of G A M E S S program at 59318.56 seconds ****************************************************************************** gamess timing analysis task cpu (seconds) percent wall (seconds) percent ****************************************************************************** input 0.83 0.00 2.16 0.09 vector generation 37.30 0.06 43.80 1.89 1e-integral evaluation 72.01 0.12 91.14 3.93 2e-integral evaluation 50453.26 85.05 -7520.39 -324.61 scf 1610.75 2.72 1919.65 82.86 1e-integral derivatives 412.96 0.70 458.46 19.79 2e-integral derivatives 6705.90 11.30 7281.44 314.30 wave-function analysis 20.64 0.03 21.48 0.93 other 4.85 0.01 19.01 0.82 ****************************************************************************** Total 59318.50 2316.75 ****************************************************************************** *summary of dumpfile on ed3 at block 1 * *current length= 508 blocks * *maximum length= 99999 blocks * *section type block length * 1 3 312 34 * 205 5 363 14 * 206 6 377 14 * 207 7 460 14 * 208 8 474 34 * 209 9 508 1 * 213 13 112 1 * 244 44 110 1 * 253 53 144 2 * 303 103 111 1 * 420 100 58 52 * 421 25 455 4 * 467 167 269 43 * 471 171 391 64 * 490 51 238 1 * 491 1 48 10 * 492 2 146 92 * 493 15 6 24 * 494 16 459 1 * 495 17 346 17 * 496 18 30 18 * 497 19 239 30 * 501 21 2 4 * 502 22 117 12 * 503 22 129 15 * 504 23 113 4 file positions lfn block length =================== ed3 6 6 ed7 227 227