ࡱ> 8t6xoo||||||r q q q q qqqqqqqvvvvvvuuuuuu u!!u""u##u$$u%%t&&t''t((t))t**t++t,,t--t..t//s00s11s22s33s44s55  ! "#$%&'(*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwyz{|}~Root EntryHp$J`iPMolecules`iDocumentSheet `i !#$?&')*+,-.012345789:=>@ABDEGHIJKLNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwxz{|}~@LabelM001M001PXml?|t]J/`b>˿PɪjuNT }?C2=7Z?<?uS!ѕ@&w:Ϳ vX @?# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) ' # old Keys: 'OPT HF 3-21G(*) ' # new Prop: '' # old Prop: '' # Graphic : 1 # hessian : '3-21G(*)' (1) # wavefn : '3-21G(*)' (1) # IRSTitlesLabelsCalculatorSheetDataM0001 Hp$Jʥ`iMoleculeRules  $Commands z : 0 # product#: 5 # Avail RAM: 347.25 Mb # DEBUG: into getTasksU: OPT HF 3-21G(*) # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode 6 OPT HF 3-21G(*) M001 0 1 12 0.000000000 0.000000000 -1.217740578 17 0.000000000 0.000000000 -3.436035109 6 0.000000000 0.000000000 0.868828569 1 -0.507695007 0.879353477 1.261649039 1 -0.507695007 -0.879353477 1.261649039 1 1.015389960 0.000000000 1.261649039 ENDCART ATOMLABELS "Mg1" "Cl1" "C1" "H2" "H4" "H3" ENDATOMLABELS HESSIAN -2 15 1 13 13 13 1 2 1 1 3 1 3 4 1 3 5 1 3 6 1 ENDHESS BEGINPROPIN ENDPROPIN H Ph2Mg1 B?{2Cl1#| 1C1 !oq?1H2ӹD ?࿈R#?'/?1H4ӹD ?࿈R#쿄Input  GeometryCalculations ##Graphics 1 `i'/?1H3? ??'/? Bond3 Bond6 Bond1 Bond5 Bond4# OPT HF 3-21G(*) fSurface1Surface=density Property=potential Resolution=high Dependent i `@&Mb`?FNormal exit from: C:\WINDOWS\DESKTOP\SPARTAN04\WFGraf.exeSpartan '04 Mechanics Program: (PC/x86) Release 120 Adjusted 4 (out of 108) low frequency modes Reason for exit: Successful completion QmMm CPU Time : 00M002M002PB,ѿxgxxLrTA?Fl EԿ:?g,p-m*x?j[?]`? '}@?M0002 Hp$J `iMolecule%Rules )Commands(# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) ' # old Keys: 'OPT HF 3-21G(*) ' # new Prop: 'POP MULPOP ' # old Prop: 'POP MULPOP ' # Graphic : 1 # hessian : '3-21G(*)' (1) # wavefn : '3-21G(*)' (1) # IRS : 0 # product#: 5 # Avail RAM: 347.25 Mb # DEBUG: into getTasksU: OPT HF 3-21G(*) # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode 6 OPT HF 3-21G(*) M002 -1 1 6 0.000000000 0.000000000 0.357532778 1 -0.507540064 -0.879085184 -0.119177593 1 1.015080127 0.000000000 -0.119177593 1 -0.507540064 0.879085184 -0.119177593 ENDCART ATOMLABELS "C1" "H5" "H1" "H3" ENDATOMLABELS HESSIAN -4 13 13 13 1 2 1 1 3 1 1 4 1 ENDHESS BEGINPROPIN POP MULPOP ENDPROPIN H Ph1C1 S9(?1H52qݨ= c@w!6l1H1Input /Geometry6.Calculations(;.Graphics%4 `i2qݨ=?6l1H32qݨ= c@w!?6l Bond5 Bond4 Bond2. OPT HF 3-21G(*) POP MULPOP fSurface1Surface=density Property=potential Resolution=high Dependent i `@&Mb`?0:00:00.8 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 120 Job type: Geometry optimization. Method: RHF Basis set: 3-21G(*) Number of shells: 89 Number of basis functions: 183 SCF model: A restricted Hartree-Fock SCF calM003M003P9 ??: տ!r?B(_ۿtV?W)Ѩ?i#ٿ +qQI¦?Mk27ſmP< @?# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) ' # old Keys: 'OPT HF 3-21G(*) ' # new Prop: '' # old Prop: '' # Graphic : M0003 Hp$J `iMoleculeCRules .CommandsF1 # hessian : '3-21G(D)' (1) # wavefn : '3-21G(D) QCHEM' (1) # IRS : 0 # product#: 5 # Avail RAM: 347.25 Mb # DEBUG: into getTasksU: OPT HF 3-21G(*) # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode 6 OPT HF 3-21G(*) M003 0 1 12 -0.144081179 0.512392681 1.074798722 17 -0.031416221 -0.705269017 3.076942723 6 -0.279077961 2.616314844 0.684318952 1 -1.174027295 3.063535703 1.125621254 1 0.572837448 3.149935509 1.115540452 1 -0.295838318 2.869102090 -0.382731267 8 -1.665092401 -0.391018863 0.106190214 6 -1.941860653 -1.824152204 0.264868814 6 -1.223568778 -2.600541271 -0.833576760 6 -2.646687089 0.384102501 -0.656318737 6 -3.802230428 0.811028150 0.242908145 1 -1.415581339 -3.661463877 -0.724660295 1 -1.558767947 -2.289880050 -1.816371352 1 -3.011764131 -1.972615760 0.227443035 1 -1.578230828 -2.088137886 Input M Geometryy8 Calculations-#Graphics*74`i 1.243018151 1 -0.158474515 -2.429309175 -0.758778164 1 -4.520767170 1.383586584 -0.332152757 1 -4.309265730 -0.046096152 0.668264699 1 -3.431196009 1.429442114 1.049150691 1 -2.985589941 -0.221980082 -1.486432684 1 -2.115912225 1.243000288 -1.030815994 8 1.402319150 -0.273715509 0.035282861 6 1.542075002 0.102386221 -1.370859113 6 2.481031734 -1.066817978 0.646275804 6 3.375348240 -0.201643397 1.529855319 6 2.498264569 1.275089622 -1.564245197 1 3.515314245 1.004482009 -1.312088861 1 2.479428145 1.584355167 -2.603260820 1 2.188340745 2.106731732 -0.946798781 1 1.867364533 -0.772385964 -1.918796356 1 0.547690794 0.364810076 -1.696574734 1 3.825388959 0.605808575 0.969437661 1 2.800892080 0.209718024 2.348235109 1 4.164235720 -0.817866672 1.946807159 1 3.040021048 -1.531359404 -0.155622628 1 1.988877744 -1.821568632 1.235124733 ENDCART ATOMLABELS "Mg1" "Cl1" "C1" "H2" "H1" "H6" "O1" "C2" "C3" "C4" "C5" "H10" "H12" "H7" "H8" "H9" "H11" "H5" "H15" "H14" "H13" "O2" "C6" "C7" "C8" "C9" "H4" "H23" "H3" "H24" "H18" "H17" "H16" "H22" "H21" "H19" ENDATOMLABELS HESSIAN -4 15 1 13 13 13 -3 1 1 1 1 13 13 13 13 13 13 13 13 13 13 -3 1 1 1 1 13 13 13 13 13 13 13 13 13 13 1 2 1 1 3 1 3 4 1 3 5 1 3 6 1 1 7 1 7 8 1 8 9 1 7 10 1 10 11 1 9 12 1 9 13 1 8 14 1 8 15 1 9 16 1 11 17 1 11 18 1 11 19 1 10 20 1 10 21 1 1 22 1 22 23 1 22 24 1 24 25 1 23 26 1 26 27 1 26 28 1 26 29 1 23 30 1 23 31 1 25 32 1 25 33 1 25 34 1 24 35 1 24 36 1 ENDHESS BEGINPROPIN ENDPROPIN H Ph2Mg1 @t{@q¿ @.Ve?(% %`2?2Cl1#sT濪%@1C1 3uiѿ4&z6@[?1H2:@ n?1H1R3T?ac3 @‡ @?1H6iҿJ@}g1I~ؿ1O1<7sٿt)H/?1C2 7Ny8/O@S?1C3 Ìڼ;Z+1C4 Gj,7qV"?&&1C5 ^]pjЭN?n5?2H10ya_8pJ v^j02H12HciQh1H7 Տ$v?1H8^n@ԍ͢ *g?1H9sHĿZ9ojE$G2H11[1C+#?3Aտ1H5p,'<vT<0ꙧxlb?2H15Qs ?2?@AB -1157.2104336 0.002606 0.131488 11 -1157.2107593 0.002641 0.142077 12 -1157.2110408 0.001612 0.149000 13 -1157.2112843 0.001316 0.149404 14 -1157.2114757 0.001649 0.129276 15 -1157.2116545 0.001856 0.108633 16 -1157.2118623 0.002232 0.103974 17 -1157.2120444 0.002153 0.080215 18 -1157.2121370 0.001772 0.077821 19 -1157.2121843 0.000712 0.048304 20 -1157.2122086 0.000306 0.014738 21 -1157.2122190 0.000240 0.013131 22 -1157.2122247 0.000202 0.005809 23 -1157.2122267 0.000117 0.002251 24 -1157.2122273 0.000054 0.002139 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 001:34:00.3 Spartan '04 Semi-Empirical Program: (PC/x86) Release 120 Semi-empirical Property Calculation M003 Parameters for element 12 not available for AM1 -- ABORTING... These semiempirical levels can handle this calculation: PM3(tm) Reason for exit: Ignoring solvation calculation Semi-Empirical Program CPU Time : 000:00:00.4 Spartan '04 Properties Program: (PC/x86) Release 120 Reason for exit: Successful completion Properties Program CPU Time : 000:00:18.8 Spartan '04 Graphics Program: (PC/x86) Release 120 Graphics requests: volume=density resolution=high pending volume=potential resolution=high pending Surface Type Property S.mo P.mo Resolution Value Size Time 1 Density 0.250 0.002 2.000 131.06 2 Elpot 0.250 -5.000 3.000 1282.95 Reason for exit: Successful completion Graphics Program CPU Time : 000:23:34.9 FNormal exit from: C:\WINDOWS\DESKTOP\SPARTAN04\WFGraf.exempirical Property Calculation M003 Parameters for element 12 not available for AM1 -- ABORTING... These semiempirical levels can handle this calculation: PM3(tm) Reason for exit: Ignoring solvation calculation Semi-Empirical Program CPU Time : 000:00:00.4 Spartan '04 Properties Program: (PC/x86) Release 120 Reason for exit: Successful completion Properties Program CPU Time : 000:00:18.8 FNormal exit from: C:\WINDOWS\DESKTOP\SPARTAN04\WFStrt.exeFNormal exit from: C:\WINDOWS\DESKTOP\SPARTAN04\WFMech.exeDNormal exit from: C:\WINDOWS\DESKTOP\SPA Spartan '04 build 120 (Sep 12 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Spartan 'O2 Quantum Mechanics Module 120 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M003 $end $molecule 0 1 12 0.69250720242 -0.077081008694 -1.0225840414 17 0.011638822417 -0.26825915369 -3.1955625324 6 2.8842770734 -0.026315709694 -0.93801288836 1 3.2830483744 -0.93250194969 -1.3990066574 1 3.2448383904 0.85128873531 -1.4787413494 1 3.2030994544 0.025466484306 0.10521121664 8 -0.058316252583 -1.6751269217 0.13305811464 6 -1.4012465946 -1.7998172517 0.13823762464 6 -1.9432280956 -1.5558151027 1.5381358736 6 0.69075284142 -2.7954050837 0.12972264664 6 0.80321056142 -3.4577157207 -1.2354459224 1 -3.0354712776 -1.6276360457 1.5380414336 1 -1.5558458326 -2.2942987857 2.2486198936 1 -1.7180323856 -2.7914530537 -0.20458320736 1 -1.8413265196 -1.0781713897 -0.55599557636 1 -1.6693845816 -0.56286220469 1.9086374236 1 1.4082663194 -4.3671252317 -1.1585856884 1 -0.17557091258 -3.7412059637 -1.6352959464 1 1.2855031644 -2.8030787477 -1.9677072734 1 0.29188463342 -3.5108617777 0.85966890464 1 1.6926894614 -2.5270331577 0.48422356964 8 -0.12420262658 1.6689900603 -0.14111042036 6 0.21740066342 1.7858573693 1.1648583046 6 -1.4327467316 1.8321262973 -0.43960393636 6 -1.7821797416 3.3072292973 -0.57869346936 6 1.3965795664 2.7377847303 1.2972355166 1 1.1416809704 3.7367824893 0.92637172464 1 1.6905240544 2.8313604943 2.3474971136 1 2.2658709504 2.3852196493 0.73309420864 1 -0.60993332058 2.1678815763 1.7749486586 1 0.48591116442 0.80631766831 1.5724333446 1 -1.6445960886 3.8476996003 0.36371640464 1 -1.1564507606 3.7917725313 -1.336427064 1 -2.8285381606 3.4196218113 -0.88007763436 1 -2.0749542786 1.3477010423 0.30458280164 1 -1.6376595076 1.3486644233 -1.4008665294 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 3-21G* USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\WINDOWS\DESKTOP\SPARTAN04\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ##################################################### # Entering fldman.exe on Tue Feb 24 13:25:32 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions ##################################################### # Entering gesman.exe on Tue Feb 24 13:25:35 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.16E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:25:37 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1161.0410548986 7.47E-002 2 -1156.9903022120 5.26E-003 3 -1157.1307208590 1.71E-003 4 -1157.1437809651 4.28E-004 5 -1157.1449653611 5.96E-005 6 -1157.1449983238 2.35E-005 7 -1157.1450026833 5.95E-006 8 -1157.1450030762 2.15E-006 9 -1157.1450030272 6.62E-007 10 -1157.1450029801 1.40E-007 11 -1157.1450028856 3.84E-008 Convergence criterion met --------------------------------------- SCF time: CPU 236.40 s wall 236400.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:29:36 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.825587 2 Cl -0.593358 3 C -0.962224 4 H 0.152463 5 H 0.163797 6 H 0.122271 7 O -0.741383 8 C -0.074986 9 C -0.607851 10 C -0.084611 11 C -0.644206 12 H 0.211169 13 H 0.218847 14 H 0.234009 15 H 0.233499 16 H 0.209812 17 H 0.213234 18 H 0.213503 19 H 0.286241 20 H 0.205727 21 H 0.268072 22 O -0.717710 23 C -0.089570 24 C -0.112046 25 C -0.607148 26 C -0.603543 27 H 0.214820 28 H 0.198568 29 H 0.272031 30 H 0.214269 31 H 0.237024 32 H 0.203335 33 H 0.245101 34 H 0.211503 35 H 0.205841 36 H 0.277914 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.3030 Y -7.5177 Z -7.1597 Tot 10.4631 Quadruole Moments (Debye-Ang) XX -79.9144 XY 3.2326 YY -105.7528 XZ 5.7657 YZ -6.9024 ZZ -117.5938 Traceless Quadrupole Moments (Debye-Ang) QXX 63.5178 QYY -13.9974 QZZ -49.5204 QXY 9.6979 QXZ 17.2972 QYZ -20.7072 Octapole Moments (Debye-Ang^2) XXX 14.5026 XXY -18.6272 XYY 16.4802 YYY -98.1953 XXZ -47.7102 XYZ -0.8294 YYZ -45.9507 XZZ 32.2092 YZZ -30.5779 ZZZ -207.6673 Traceless Octapole Moments (Debye-Ang^2) XXX -351.1888 YYY -146.3259 ZZZ -403.0557 XXY 162.7926 XXZ 188.3318 XYY 57.6266 XYZ -12.4407 XZZ 293.5622 YYZ 214.7238 YZZ -16.4666 Hexadecapole Moments (Debye-Ang^3) XXXX -2441.1209 XXXY -5.7186 XXYY -632.6276 XYYY 52.6521 YYYY -1445.3293 XXXZ 85.5677 XXYZ -39.7878 XYYZ 28.0502 YYYZ -100.5194 XXZZ -642.6936 XYZZ 10.6598 YYZZ -449.4289 XZZZ 122.9737 YZZZ -141.0775 ZZZZ -1560.6507 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -1907.3196 XXXY -3192.1492 XXXZ -1662.0126 XXYY 541.7194 XXYZ 41.8909 XXZZ 1365.6002 XYYY 2936.7737 XYYZ -603.6024 XYZZ 255.3755 XZZZ 2265.6150 YYYY -4364.2672 YYYZ 2104.2839 YYZZ 3822.5478 YZZZ -2146.1749 ZZZZ -5188.1480 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:29:37 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:29:38 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells      !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnpqrstuvwxyz{|}~ 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0016131 -0.0283033 0.0044970 Cl 2 -0.0009749 0.0115807 -0.0053643 C 3 -0.0027131 0.0247671 0.0041805 H 4 -0.0029249 -0.0032146 0.0015501 H 5 0.0030848 -0.0004264 0.0021773 H 6 0.0017551 -0.0090985 0.0007559 O 7 -0.0813224 -0.0529264 -0.0205320 C 8 -0.0072510 0.0942312 -0.0243683 C 9 -0.0040950 0.0128072 0.0129459 C 10 0.0843583 -0.0498624 0.0430481 C 11 0.0104303 -0.0029041 -0.0145783 H 12 0.0009376 -0.0070067 0.0019211 H 13 -0.0045025 0.0000002 -0.0066346 H 14 -0.0074340 -0.0047441 0.0013223 H 15 0.0065926 -0.0011766 0.0048578 H 16 0.0077660 0.0013820 -0.0036661 H 17 -0.0071228 0.0036613 -0.0000861 H 18 -0.0016153 -0.0062993 0.0037152 H 19 0.0022708 0.0063551 0.0059874 H 20 -0.0031364 -0.0026542 -0.0049995 H 21 0.0001967 0.0087982 -0.0067356 O 22 0.0589386 -0.0463157 -0.0368774 C 23 -0.0177711 -0.0166230 0.0943429 C 24 -0.0180834 0.0781634 -0.0614439 C 25 -0.0179207 0.0051969 -0.0024267 C 26 -0.0086940 -0.0159027 0.0076465 H 27 0.0081379 0.0025778 0.0028455 H 28 0.0013707 0.0009375 -0.0067015 H 29 -0.0020489 0.0096155 0.0013639 H 30 0.0051083 -0.0045425 -0.0064707 H 31 -0.0061416 -0.0000746 -0.0020489 H 32 0.0042710 0.0005634 -0.0054462 H 33 0.0062585 0.0060178 0.0052901 H 34 0.0017058 -0.0061915 0.0041065 H 35 -0.0035315 -0.0057520 -0.0024260 H 36 -0.0042860 -0.0026366 0.0082521 E(HF) = -1157.1450029 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:51.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0016131 -0.0009749 -0.0027131 -0.0029249 0.0030848 0.0017551 2 -0.0283033 0.0115807 0.0247671 -0.0032146 -0.0004264 -0.0090985 3 0.0044970 -0.0053643 0.0041805 0.0015501 0.0021773 0.0007559 7 8 9 10 11 12 1 -0.0813224 -0.0072510 -0.0040950 0.0843583 0.0104303 0.0009376 2 -0.0529264 0.0942312 0.0128072 -0.0498624 -0.0029041 -0.0070067 3 -0.0205320 -0.0243683 0.0129459 0.0430481 -0.0145783 0.0019211 13 14 15 16 17 18 1 -0.0045025 -0.0074340 0.0065926 0.0077660 -0.0071228 -0.0016153 2 0.0000002 -0.0047441 -0.0011766 0.0013820 0.0036613 -0.0062993 3 -0.0066346 0.0013223 0.0048578 -0.0036661 -0.0000861 0.0037152 19 20 21 22 23 24 1 0.0022708 -0.0031364 0.0001967 0.0589386 -0.0177711 -0.0180834 2 0.0063551 -0.0026542 0.0087982 -0.0463157 -0.0166230 0.0781634 3 0.0059874 -0.0049995 -0.0067356 -0.0368774 0.0943429 -0.0614439 25 26 27 28 29 30 1 -0.0179207 -0.0086940 0.0081379 0.0013707 -0.0020489 0.0051083 2 0.0051969 -0.0159027 0.0025778 0.0009375 0.0096155 -0.0045425 3 -0.0024267 0.0076465 0.0028455 -0.0067015 0.0013639 -0.0064707 31 32 33 34 35 36 1 -0.0061416 0.0042710 0.0062585 0.0017058 -0.0035315 -0.0042860 2 -0.0000746 0.0005634 0.0060178 -0.0061915 -0.0057520 -0.0026366 3 -0.0020489 -0.0054462 0.0052901 0.0041065 -0.0024260 0.0082521 Max gradient component = 9.434E-002 RMS gradient = 2.398E-002 Gradient time: CPU 52.84 s wall 52840.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:30:31 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:30:33 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:30:34 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.21E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:30:36 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1746541004 4.06E-003 2 -1157.1819747390 4.21E-004 3 -1157.1828641420 1.55E-004 4 -1157.1829611706 4.07E-005 5 -1157.1829698891 1.34E-005 6 -1157.1829706630 3.00E-006 7 -1157.1829707654 6.70E-007 8 -1157.1829707268 1.59E-007 9 -1157.1829707527 3.95E-008 Convergence criterion met --------------------------------------- SCF time: CPU 185.59 s wall 185590.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:33:44 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.836373 2 Cl -0.606061 3 C -0.968385 4 H 0.150401 5 H 0.163463 6 H 0.120442 7 O -0.706979 8 C -0.095576 9 C -0.616746 10 C -0.104844 11 C -0.647839 12 H 0.214261 13 H 0.221154 14 H 0.233857 15 H 0.238837 16 H 0.213021 17 H 0.214471 18 H 0.216786 19 H 0.286451 20 H 0.209017 21 H 0.271523 22 O -0.686767 23 C -0.107604 24 C -0.126984 25 C -0.616004 26 C -0.614244 27 H 0.218349 28 H 0.202689 29 H 0.275096 30 H 0.212916 31 H 0.241721 32 H 0.205817 33 H 0.248112 34 H 0.214250 35 H 0.206291 36 H 0.282733 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.2321 Y -7.5269 Z -7.3386 Tot 10.5843 Quadruole Moments (Debye-Ang) XX -78.3214 XY 2.8464 YY -104.5086 XZ 5.8113 YZ -6.9307 ZZ -117.3155 Traceless Quadrupole Moments (Debye-Ang) QXX 65.1814 QYY -13.3803 QZZ -51.8010 QXY 8.5391 QXZ 17.4338 QYZ -20.7920 Octapole Moments (Debye-Ang^2) XXX 11.1915 XXY -18.5558 XYY 15.9590 YYY -98.1878 XXZ -48.8629 XYZ -1.8476 YYZ -45.9531 XZZ 32.7716 YZZ -29.1520 ZZZ -211.0736 Traceless Octapole Moments (Debye-Ang^2) XXX -371.4259 YYY -159.7563 ZZZ -413.0971 XXY 159.3496 XXZ 184.7253 XYY 59.6187 XYZ -27.7140 XZZ 311.8073 YYZ 228.3718 YZZ 0.4067 Hexadecapole Moments (Debye-Ang^3) XXXX -2454.2679 XXXY -8.2762 XXYY -638.9280 XYYY 54.6914 YYYY -1463.3139 XXXZ 85.5985 XXYZ -38.3843 XYYZ 27.7870 YYYZ -87.9239 XXZZ -647.8157 XYZZ 10.3581 YYZZ -454.1272 XZZZ 121.6824 YZZZ -127.1074 ZZZZ -1587.5449 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -1888.9061 XXXY -3423.7991 XXXZ -1590.2142 XXYY 412.6662 XXYZ -230.7282 XXZZ 1476.2399 XYYY 3187.8004 XYYZ -608.3833 XYZZ 235.9987 XZZZ 2198.5975 YYYY -4456.5550 YYYZ 2166.8584 YYZZ 4043.8889 YZZZ -1936.1302 ZZZZ -5520.1288 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:33:45 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:33:47 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0023643 -0.0224132 0.0058895 Cl 2 -0.0007643 0.0103177 -0.0043012 C 3 -0.0020457 0.0205338 0.0055036 H 4 -0.0010564 -0.0029811 0.0005356 H 5 0.0013812 -0.0011868 0.0007127 H 6 0.0013085 -0.0065934 0.0002889 O 7 -0.0373812 -0.0220279 -0.0158423 C 8 0.0006628 0.0412884 -0.0090230 C 9 -0.0011178 0.0024038 0.0063388 C 10 0.0374024 -0.0191908 0.0208769 C 11 0.0027643 -0.0002724 -0.0069103 H 12 0.0006017 -0.0028387 -0.0001082 H 13 -0.0017766 -0.0000399 -0.0024686 H 14 -0.0026354 -0.0034298 0.0006416 H 15 0.0029403 -0.0034329 0.0028223 H 16 0.0028502 0.0004875 -0.0012433 H 17 -0.0025823 0.0013722 0.0006808 H 18 -0.0008107 -0.0024634 0.0015860 H 19 0.0007175 0.0024125 0.0023518 H 20 -0.0034105 0.0001607 -0.0033096 H 21 -0.0036699 0.0040424 -0.0042913 O 22 0.0355586 -0.0122315 -0.0131919 C 23 -0.0094256 -0.0064915 0.0408880 C 24 -0.0116710 0.0337631 -0.0254272 C 25 -0.0075690 -0.0004116 0.0009404 C 26 -0.0038918 -0.0067693 -0.0005683 H 27 0.0029765 0.0007242 0.0010533 H 28 0.0011640 0.0013312 -0.0024576 H 29 -0.0006132 0.0035421 0.0002652 H 30 0.0017578 -0.0013318 -0.0040886 H 31 -0.0023492 -0.0000291 -0.0040367 H 32 0.0017043 0.0001989 -0.0021431 H 33 0.0022457 0.0022146 0.0017458 H 34 0.0015101 -0.0021293 0.0014221 H 35 -0.0012772 -0.0039311 0.0003627 H 36 -0.0011336 -0.0045975 0.0045053 E(HF) = -1157.1829708 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:53.7 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0023643 -0.0007643 -0.0020457 -0.0010564 0.0013812 0.0013085 2 -0.0224132 0.0103177 0.0205338 -0.0029811 -0.0011868 -0.0065934 3 0.0058895 -0.0043012 0.0055036 0.0005356 0.0007127 0.0002889 7 8 9 10 11 12 1 -0.0373812 0.0006628 -0.0011178 0.0374024 0.0027643 0.0006017 2 -0.0220279 0.0412884 0.0024038 -0.0191908 -0.0002724 -0.0028387 3 -0.0158423 -0.0090230 0.0063388 0.0208769 -0.0069103 -0.0001082 13 14 15 16 17 18 1 -0.0017766 -0.0026354 0.0029403 0.0028502 -0.0025823 -0.0008107 2 -0.0000399 -0.0034298 -0.0034329 0.0004875 0.0013722 -0.0024634 3 -0.0024686 0.0006416 0.0028223 -0.0012433 0.0006808 0.0015860 19 20 21 22 23 24 1 0.0007175 -0.0034105 -0.0036699 0.0355586 -0.0094256 -0.0116710 2 0.0024125 0.0001607 0.0040424 -0.0122315 -0.0064915 0.0337631 3 0.0023518 -0.0033096 -0.0042913 -0.0131919 0.0408880 -0.0254272 25 26 27 28 29 30 1 -0.0075690 -0.0038918 0.0029765 0.0011640 -0.0006132 0.0017578 2 -0.0004116 -0.0067693 0.0007242 0.0013312 0.0035421 -0.0013318 3 0.0009404 -0.0005683 0.0010533 -0.0024576 0.0002652 -0.0040886 31 32 33 34 35 36 1 -0.0023492 0.0017043 0.0022457 0.0015101 -0.0012772 -0.0011336 2 -0.0000291 0.0001989 0.0022146 -0.0021293 -0.0039311 -0.0045975 3 -0.0040367 -0.0021431 0.0017458 0.0014221 0.0003627 0.0045053 Max gradient component = 4.129E-002 RMS gradient = 1.105E-002 Gradient time: CPU 55.04 s wall 55040.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:34:41 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:34:43 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:34:44 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.21E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:34:45 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1977598046 2.04E-003 2 -1157.1947986836 2.29E-004 3 -1157.1951816582 8.04E-005 4 -1157.1952212068 2.94E-005 5 -1157.1952274401 8.00E-006 6 -1157.1952278527 2.72E-006 7 -1157.1952278488 6.33E-007 8 -1157.1952278111 1.60E-007 9 -1157.1952278649 4.03E-008 Convergence criterion met --------------------------------------- SCF time: CPU 185.87 s wall 185870.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:37:54 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.853598 2 Cl -0.616937 3 C -0.976410 4 H 0.150266 5 H 0.163127 6 H 0.121866 7 O -0.691743 8 C -0.104750 9 C -0.620143 10 C -0.115684 11 C -0.647640 12 H 0.214689 13 H 0.221057 14 H 0.232273 15 H 0.244523 16 H 0.214561 17 H 0.214665 18 H 0.218695 19 H 0.283699 20 H 0.210583 21 H 0.273644 22 O -0.678069 23 C -0.115112 24 C -0.130909 25 C -0.621377 26 C -0.618424 27 H 0.219690 28 H 0.202830 29 H 0.277143 30 H 0.212304 31 H 0.244744 32 H 0.206449 33 H 0.248878 34 H 0.215426 35 H 0.205446 36 H 0.287045 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.1489 Y -7.1445 Z -7.3946 Tot 10.3462 Quadruole Moments (Debye-Ang) XX -77.5143 XY 2.5746 YY -103.3004 XZ 5.6301 YZ -6.0211 ZZ -117.2935 Traceless Quadrupole Moments (Debye-Ang) QXX 65.5653 QYY -11.7930 QZZ -53.7724 QXY 7.7239 QXZ 16.8903 QYZ -18.0634 Octapole Moments (Debye-Ang^2) XXX 9.3507 XXY -17.3425 XYY 14.8504 YYY -91.4557 XXZ -48.7386 XYZ -2.3897 YYZ -44.8346 XZZ 31.4081 YZZ -24.9813 ZZZ -213.4922 Traceless Octapole Moments (Debye-Ang^2) XXX -360.2216 YYY -167.8202 ZZZ -438.7945 XXY 141.2011 XXZ 190.1169 XYY 55.9279 XYZ -35.8459 XZZ 304.2938 YYZ 248.6776 YZZ 26.6190 Hexadecapole Moments (Debye-Ang^3) XXXX -2466.8297 XXXY -12.2564 XXYY -638.9333 XYYY 49.3671 YYYY -1447.5958 XXXZ 78.8987 XXYZ -32.6756 XYYZ 24.8421 YYYZ -70.3170 XXZZ -649.0049 XYZZ 6.5633 YYZZ -450.4375 XZZZ 112.0762 YZZZ -103.3760 ZZZZ -1594.9570 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -1963.2102 XXXY -3252.2466 XXXZ -1427.4005 XXYY 329.6199 XXYZ -341.0507 XXZZ 1633.5903 XYYY 3218.2142 XYYZ -628.8370 XYZZ 34.0324 XZZZ 2056.2375 YYYY -4545.7738 YYYZ 1886.3845 YYZZ 4216.1538 YZZZ -1545.3338 ZZZZ -5849.7442 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:37:55 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:37:57 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0025888 -0.0160912 0.0052097 Cl 2 -0.0006777 0.0081525 -0.0023359 C 3 -0.0008083 0.0137845 0.0051535 H 4 -0.0003847 -0.0018803 -0.0000101 H 5 0.0004070 -0.0009725 0.0000772 H 6 0.0007126 -0.0038021 -0.0001774 O 7 -0.0197157 -0.0108114 -0.0130897 C 8 0.0009796 0.0184106 -0.0022349 C 9 0.0001487 0.0007876 0.0017100 C 10 0.0155562 -0.0088703 0.0101965 C 11 0.0007271 0.0003585 -0.0019442 H 12 0.0001127 -0.0003751 0.0002787 H 13 -0.0002890 -0.0001155 -0.0008027 H 14 -0.0002036 -0.0016804 0.0003568 H 15 0.0003641 -0.0013936 0.0009267 H 16 0.0008192 -0.0000484 -0.0007613 H 17 -0.0004602 0.0003196 0.0000261 H 18 -0.0003022 -0.0004999 0.0005804 H 19 0.0000118 0.0004628 0.0009043 H 20 -0.0014854 0.0009773 -0.0012139 H 21 -0.0017434 0.0004963 -0.0018664 O 22 0.0265033 -0.0016637 -0.0054199 C 23 -0.0069822 -0.0053403 0.0166682 C 24 -0.0091861 0.0137079 -0.0119210 C 25 -0.0022366 -0.0002495 0.0009036 C 26 -0.0011680 -0.0016716 0.0004052 H 27 0.0009544 0.0006360 0.0002861 H 28 -0.0000044 -0.0002223 -0.0003421 H 29 0.0002473 0.0013368 0.0000145 H 30 0.0002078 -0.0000534 -0.0020530 H 31 -0.0002740 -0.0005491 -0.0015255 H 32 0.0005515 0.0001796 -0.0004848 H 33 0.0009014 0.0006442 0.0003315 H 34 0.0001252 -0.0004419 0.0002406 H 35 -0.0006310 -0.0013625 0.0008999 H 36 -0.0001886 -0.0021592 0.0010134 E(HF) = -1157.1952279 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:55.8 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0025888 -0.0006777 -0.0008083 -0.0003847 0.0004070 0.0007126 2 -0.0160912 0.0081525 0.0137845 -0.0018803 -0.0009725 -0.0038021 3 0.0052097 -0.0023359 0.0051535 -0.0000101 0.0000772 -0.0001774 7 8 9 10 11 12 1 -0.0197157 0.0009796 0.0001487 0.0155562 0.0007271 0.0001127 2 -0.0108114 0.0184106 0.0007876 -0.0088703 0.0003585 -0.0003751 3 -0.0130897 -0.0022349 0.0017100 0.0101965 -0.0019442 0.0002787 13 14 15 16 17 18 1 -0.0002890 -0.0002036 0.0003641 0.0008192 -0.0004602 -0.0003022 2 -0.0001155 -0.0016804 -0.0013936 -0.0000484 0.0003196 -0.0004999 3 -0.0008027 0.0003568 0.0009267 -0.0007613 0.0000261 0.0005804 19 20 21 22 23 24 1 0.0000118 -0.0014854 -0.0017434 0.0265033 -0.0069822 -0.0091861 2 0.0004628 0.0009773 0.0004963 -0.0016637 -0.0053403 0.0137079 3 0.0009043 -0.0012139 -0.0018664 -0.0054199 0.0166682 -0.0119210 25 26 27 28 29 30 1 -0.0022366 -0.0011680 0.0009544 -0.0000044 0.0002473 0.0002078 2 -0.0002495 -0.0016716 0.0006360 -0.0002223 0.0013368 -0.0000534 3 0.0009036 0.0004052 0.0002861 -0.0003421 0.0000145 -0.0020530 31 32 33 34 35 36 1 -0.0002740 0.0005515 0.0009014 0.0001252 -0.0006310 -0.0001886 2 -0.0005491 0.0001796 0.0006442 -0.0004419 -0.0013625 -0.0021592 3 -0.0015255 -0.0004848 0.0003315 0.0002406 0.0008999 0.0010134 Max gradient component = 2.650E-002 RMS gradient = 5.785E-003 Gradient time: CPU 57.12 s wall 57120.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:38:54 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:38:56 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:38:57 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.21E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:38:59 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1908603691 1.76E-003 2 -1157.2014538837 1.98E-004 3 -1157.2017803129 6.84E-005 4 -1157.2018178257 2.91E-005 5 -1157.2018230458 7.02E-006 6 -1157.2018233729 2.42E-006 7 -1157.2018233734 6.09E-007 8 -1157.2018233232 1.55E-007 9 -1157.2018233336 3.66E-008 Convergence criterion met --------------------------------------- SCF time: CPU 198.12 s wall 198120.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:42:19 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.873513 2 Cl -0.626992 3 C -0.984777 4 H 0.150703 5 H 0.162831 6 H 0.124348 7 O -0.682983 8 C -0.109272 9 C -0.622398 10 C -0.122713 11 C -0.645811 12 H 0.214908 13 H 0.219824 14 H 0.229950 15 H 0.250090 16 H 0.215440 17 H 0.214481 18 H 0.219959 19 H 0.279605 20 H 0.211010 21 H 0.274631 22 O -0.675263 23 C -0.118076 24 C -0.132112 25 C -0.625508 26 C -0.622805 27 H 0.220201 28 H 0.203638 29 H 0.277939 30 H 0.211800 31 H 0.246616 32 H 0.206257 33 H 0.248658 34 H 0.216405 35 H 0.204466 36 H 0.291436 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.1043 Y -6.6485 Z -7.4124 Tot 10.0183 Quadruole Moments (Debye-Ang) XX -76.9885 XY 2.2709 YY -102.2257 XZ 5.4198 YZ -4.9624 ZZ -117.2487 Traceless Quadrupole Moments (Debye-Ang) QXX 65.4973 QYY -10.2142 QZZ -55.2832 QXY 6.8127 QXZ 16.2593 QYZ -14.8873 Octapole Moments (Debye-Ang^2) XXX 8.2227 XXY -15.7774 XYY 13.8617 YYY -84.2361 XXZ -48.4333 XYZ -3.0941 YYZ -43.7990 XZZ 30.0332 YZZ -19.7525 ZZZ -215.2366 Traceless Octapole Moments (Debye-Ang^2) XXX -345.7180 YYY -185.6476 ZZZ -461.3294 XXY 122.6372 XXZ 195.9079 XYY 51.5733 XYZ -46.4119 XZZ 294.1446 YYZ 265.4215 YZZ 63.0104 Hexadecapole Moments (Debye-Ang^3) XXXX -2475.3797 XXXY -17.4846 XXYY -637.4802 XYYY 43.4678 YYYY -1429.7142 XXXZ 71.0624 XXYZ -26.7672 XYYZ 21.6437 YYYZ -50.7728 XXZZ -647.8258 XYZZ 2.6510 YYZZ -444.9251 XZZZ 101.0472 YZZZ -75.9252 ZZZZ -1594.0850 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -2089.9212 XXXY -3124.4234 XXXZ -1257.3518 XXYY 277.7324 XXYZ -522.4548 XXZZ 1812.1889 XYYY 3275.5824 XYYZ -633.7082 XYZZ -151.1590 XZZZ 1891.0600 YYYY -4666.0054 YYYZ 1533.1537 YYZZ 4388.2731 YZZZ -1010.6989 ZZZZ -6200.4619 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:42:20 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:42:22 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0025772 -0.0098864 0.0038524 Cl 2 -0.0004321 0.0057135 -0.0011655 C 3 -0.0000479 0.0070684 0.0038400 H 4 -0.0001836 -0.0008823 -0.0002420 H 5 0.0000829 -0.0004608 -0.0001116 H 6 0.0002877 -0.0015029 -0.0001779 O 7 -0.0085465 -0.0042610 -0.0095786 C 8 0.0015101 0.0067383 -0.0004979 C 9 0.0002018 -0.0002939 0.0008703 C 10 0.0043883 -0.0030014 0.0054205 C 11 -0.0000051 0.0003863 -0.0006434 H 12 0.0001351 -0.0002687 -0.0000828 H 13 -0.0001319 -0.0000440 -0.0000907 H 14 0.0000492 -0.0010042 -0.0000195 H 15 -0.0000213 -0.0009882 0.0005079 H 16 0.0001493 0.0000445 -0.0001575 H 17 -0.0002048 0.0000924 0.0000321 H 18 -0.0002141 -0.0001427 0.0001727 H 19 0.0000164 0.0000956 0.0002642 H 20 -0.0007558 0.0005921 -0.0004159 H 21 -0.0009859 0.0000779 -0.0010717 O 22 0.0178659 0.0034220 -0.0003734 C 23 -0.0041137 -0.0026764 0.0055996 C 24 -0.0060789 0.0041136 -0.0051097 C 25 -0.0006318 -0.0005895 0.0006985 C 26 -0.0005933 -0.0005828 -0.0005186 H 27 0.0001015 -0.0000882 0.0000783 H 28 0.0002410 0.0002202 -0.0002572 H 29 0.0000013 0.0001565 -0.0000071 H 30 0.0001734 0.0001730 -0.0010482 H 31 0.0001409 -0.0003349 -0.0009182 H 32 0.0000777 0.0000501 -0.0001319 H 33 0.0001075 0.0001683 0.0000108 H 34 0.0002282 -0.0001706 0.0000851 H 35 -0.0002463 -0.0007737 0.0006685 H 36 0.0000121 -0.0011604 0.0005184 E(HF) = -1157.2018233 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0025772 -0.0004321 -0.0000479 -0.0001836 0.0000829 0.0002877 2 -0.0098864 0.0057135 0.0070684 -0.0008823 -0.0004608 -0.0015029 3 0.0038524 -0.0011655 0.0038400 -0.0002420 -0.0001116 -0.0001779 7 8 9 10 11 12 1 -0.0085465 0.0015101 0.0002018 0.0043883 -0.0000051 0.0001351 2 -0.0042610 0.0067383 -0.0002939 -0.0030014 0.0003863 -0.0002687 3 -0.0095786 -0.0004979 0.0008703 0.0054205 -0.0006434 -0.0000828 13 14 15 16 17 18 1 -0.0001319 0.0000492 -0.0000213 0.0001493 -0.0002048 -0.0002141 2 -0.0000440 -0.0010042 -0.0009882 0.0000445 0.0000924 -0.0001427 3 -0.0000907 -0.0000195 0.0005079 -0.0001575 0.0000321 0.0001727 19 20 21 22 23 24 1 0.0000164 -0.0007558 -0.0009859 0.0178659 -0.0041137 -0.0060789 2 0.0000956 0.0005921 0.0000779 0.0034220 -0.0026764 0.0041136 3 0.0002642 -0.0004159 -0.0010717 -0.0003734 0.0055996 -0.0051097 25 26 27 28 29 30 1 -0.0006318 -0.0005933 0.0001015 0.0002410 0.0000013 0.0001734 2 -0.0005895 -0.0005828 -0.0000882 0.0002202 0.0001565 0.0001730 3 0.0006985 -0.0005186 0.0000783 -0.0002572 -0.0000071 -0.0010482 31 32 33 34 35 36 1 0.0001409 0.0000777 0.0001075 0.0002282 -0.0002463 0.0000121 2 -0.0003349 0.0000501 0.0001683 -0.0001706 -0.0007737 -0.0011604 3 -0.0009182 -0.0001319 0.0000108 0.0000851 0.0006685 0.0005184 Max gradient component = 1.787E-002 RMS gradient = 3.030E-003 Gradient time: CPU 51.96 s wall 51960.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:43:16 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:43:21 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:43:22 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.21E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:43:24 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2013070216 1.52E-003 2 -1157.2050878827 1.95E-004 3 -1157.2054213906 6.93E-005 4 -1157.2054610044 3.22E-005 5 -1157.2054665021 6.38E-006 6 -1157.2054668370 2.37E-006 7 -1157.2054668592 5.85E-007 8 -1157.2054668507 1.52E-007 9 -1157.2054668063 3.50E-008 Convergence criterion met --------------------------------------- SCF time: CPU 188.89 s wall 188890.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:46:35 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.891653 2 Cl -0.634457 3 C -0.991591 4 H 0.151730 5 H 0.162392 6 H 0.126508 7 O -0.680166 8 C -0.110959 9 C -0.623699 10 C -0.126836 11 C -0.643411 12 H 0.214725 13 H 0.218306 14 H 0.227985 15 H 0.255456 16 H 0.216025 17 H 0.213931 18 H 0.220460 19 H 0.275720 20 H 0.211046 21 H 0.275145 22 O -0.677361 23 C -0.118579 24 C -0.131175 25 C -0.628758 26 C -0.625521 27 H 0.220326 28 H 0.203814 29 H 0.277824 30 H 0.211511 31 H 0.248062 32 H 0.205988 33 H 0.248197 34 H 0.217087 35 H 0.203757 36 H 0.294868 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.0788 Y -6.1696 Z -7.4162 Tot 9.7071 Quadruole Moments (Debye-Ang) XX -76.7101 XY 2.0738 YY -101.4359 XZ 5.2040 YZ -3.9303 ZZ -117.1917 Traceless Quadrupole Moments (Debye-Ang) QXX 65.2074 QYY -8.9700 QZZ -56.2375 QXY 6.2213 QXZ 15.6119 QYZ -11.7908 Octapole Moments (Debye-Ang^2) XXX 7.9174 XXY -14.1888 XYY 13.1117 YYY -77.2915 XXZ -47.9996 XYZ -3.4540 YYZ -42.9309 XZZ 28.3572 YZZ -14.7310 ZZZ -216.6493 Traceless Octapole Moments (Debye-Ang^2) XXX -325.7154 YYY -203.4704 ZZZ -481.5212 XXY 105.8017 XXZ 202.7450 XYY 48.5168 XYZ -51.8096 XZZ 277.1986 YYZ 278.7762 YZZ 97.6687 Hexadecapole Moments (Debye-Ang^3) XXXX -2483.4378 XXXY -22.4411 XXYY -635.2080 XYYY 37.2498 YYYY -1411.0581 XXXZ 63.6074 XXYZ -21.4151 XYYZ 18.4719 YYYZ -34.1064 XXZZ -645.7122 XYZZ -1.2566 YYZZ -439.0302 XZZZ 89.7111 YZZZ -50.6546 ZZZZ -1586.8697 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -2260.1473 XXXY -2966.1585 XXXZ -1051.7867 XXYY 284.1779 XXYZ -665.7599 XXZZ 1975.9694 XYYY 3301.3852 XYYZ -637.3098 XYZZ -335.2266 XZZZ 1689.0965 YYYY -4775.8353 YYYZ 1167.2962 YYZZ 4491.6574 YZZZ -501.5363 ZZZZ -6467.6268 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:46:36 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:46:38 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0022758 -0.0050249 0.0023286 Cl 2 -0.0001418 0.0035793 -0.0007725 C 3 0.0003378 0.0024055 0.0025064 H 4 -0.0000644 -0.0002808 -0.0002551 H 5 -0.0000747 -0.0002152 -0.0001018 H 6 -0.0000048 -0.0001149 -0.0000902 O 7 -0.0019815 -0.0013440 -0.0061182 C 8 0.0006981 0.0002475 0.0008421 C 9 0.0003786 -0.0003129 -0.0000403 C 10 -0.0012074 0.0001531 0.0017693 C 11 -0.0000860 0.0003112 0.0002819 H 12 0.0000537 0.0002225 0.0000548 H 13 0.0000700 -0.0000365 0.0000945 H 14 0.0002872 -0.0003141 -0.0000308 H 15 -0.0002778 -0.0005339 0.0002376 H 16 -0.0000917 -0.0000351 -0.0001680 H 17 0.0002014 -0.0000948 -0.0000938 H 18 -0.0000637 0.0001490 0.0000502 H 19 -0.0000947 -0.0001679 0.0001034 H 20 -0.0002681 0.0003661 -0.0000198 H 21 -0.0004676 -0.0003252 -0.0004427 O 22 0.0115865 0.0058298 0.0020850 C 23 -0.0023488 -0.0022203 -0.0009078 C 24 -0.0038895 -0.0012332 -0.0014598 C 25 0.0001891 -0.0002393 0.0003496 C 26 -0.0001557 0.0003446 0.0000392 H 27 -0.0000810 -0.0000441 0.0000479 H 28 -0.0000700 -0.0001642 0.0001859 H 29 0.0001429 -0.0000490 0.0000086 H 30 -0.0000587 0.0002604 -0.0002985 H 31 0.0001643 -0.0005120 -0.0004080 H 32 -0.0000529 0.0000722 0.0000430 H 33 -0.0000687 -0.0000803 -0.0001507 H 34 -0.0000535 0.0001069 -0.0001293 H 35 -0.0002689 -0.0002472 0.0005202 H 36 0.0000381 -0.0004582 -0.0000613 E(HF) = -1157.2054668 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0022758 -0.0001418 0.0003378 -0.0000644 -0.0000747 -0.0000048 2 -0.0050249 0.0035793 0.0024055 -0.0002808 -0.0002152 -0.0001149 3 0.0023286 -0.0007725 0.0025064 -0.0002551 -0.0001018 -0.0000902 7 8 9 10 11 12 1 -0.0019815 0.0006981 0.0003786 -0.0012074 -0.0000860 0.0000537 2 -0.0013440 0.0002475 -0.0003129 0.0001531 0.0003112 0.0002225 3 -0.0061182 0.0008421 -0.0000403 0.0017693 0.0002819 0.0000548 13 14 15 16 17 18 1 0.0000700 0.0002872 -0.0002778 -0.0000917 0.0002014 -0.0000637 2 -0.0000365 -0.0003141 -0.0005339 -0.0000351 -0.0000948 0.0001490 3 0.0000945 -0.0000308 0.0002376 -0.0001680 -0.0000938 0.0000502 19 20 21 22 23 24 1 -0.0000947 -0.0002681 -0.0004676 0.0115865 -0.0023488 -0.0038895 2 -0.0001679 0.0003661 -0.0003252 0.0058298 -0.0022203 -0.0012332 3 0.0001034 -0.0000198 -0.0004427 0.0020850 -0.0009078 -0.0014598 25 26 27 28 29 30 1 0.0001891 -0.0001557 -0.0000810 -0.0000700 0.0001429 -0.0000587 2 -0.0002393 0.0003446 -0.0000441 -0.0001642 -0.0000490 0.0002604 3 0.0003496 0.0000392 0.0000479 0.0001859 0.0000086 -0.0002985 31 32 33 34 35 36 1 0.0001643 -0.0000529 -0.0000687 -0.0000535 -0.0002689 0.0000381 2 -0.0005120 0.0000722 -0.0000803 0.0001069 -0.0002472 -0.0004582 3 -0.0004080 0.0000430 -0.0001507 -0.0001293 0.0005202 -0.0000613 Max gradient component = 1.159E-002 RMS gradient = 1.714E-003 Gradient time: CPU 51.68 s wall 51680.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:47:29 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:47:30 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:47:32 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.19E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:47:33 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2048982254 1.39E-003 2 -1157.2072058891 1.97E-004 3 -1157.2075557112 6.97E-005 4 -1157.2075972273 3.28E-005 5 -1157.2076026938 6.18E-006 6 -1157.2076030606 2.39E-006 7 -1157.2076031225 5.50E-007 8 -1157.2076031316 1.36E-007 9 -1157.2076029665 3.15E-008 Convergence criterion met --------------------------------------- SCF time: CPU 179.50 s wall 179500.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:50:35 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.906530 2 Cl -0.639406 3 C -0.996257 4 H 0.153055 5 H 0.161819 6 H 0.127652 7 O -0.680986 8 C -0.110791 9 C -0.624920 10 C -0.128335 11 C -0.640840 12 H 0.214707 13 H 0.216773 14 H 0.226204 15 H 0.260380 16 H 0.216616 17 H 0.213325 18 H 0.220313 19 H 0.272113 20 H 0.210717 21 H 0.275112 22 O -0.682162 23 C -0.117048 24 C -0.128348 25 C -0.631679 26 C -0.628628 27 H 0.220394 28 H 0.204408 29 H 0.277266 30 H 0.211061 31 H 0.249352 32 H 0.205846 33 H 0.247797 34 H 0.217832 35 H 0.203380 36 H 0.296748 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.0761 Y -5.7452 Z -7.4339 Tot 9.4567 Quadruole Moments (Debye-Ang) XX -76.5539 XY 1.9359 YY -100.8798 XZ 5.0082 YZ -3.0669 ZZ -117.2318 Traceless Quadrupole Moments (Debye-Ang) QXX 65.0038 QYY -7.9739 QZZ -57.0299 QXY 5.8077 QXZ 15.0247 QYZ -9.2006 Octapole Moments (Debye-Ang^2) XXX 8.1312 XXY -12.7911 XYY 12.4843 YYY -71.2835 XXZ -47.6978 XYZ -3.6935 YYZ -42.5699 XZZ 26.8412 YZZ -10.2088 ZZZ -218.5390 Traceless Octapole Moments (Debye-Ang^2) XXX -305.1420 YYY -220.7029 ZZZ -498.8246 XXY 90.9842 XXZ 210.9525 XYY 44.8939 XYZ -55.4025 XZZ 260.2481 YYZ 287.8721 YZZ 129.7187 Hexadecapole Moments (Debye-Ang^3) XXXX -2492.3404 XXXY -27.9195 XXYY -633.0669 XYYY 30.7557 YYYY -1393.8931 XXXZ 57.1087 XXYZ -17.2897 XYYZ 15.7012 YYYZ -20.4048 XXZZ -644.2193 XYZZ -4.6170 YYZZ -434.1515 XZZZ 79.4164 YZZZ -29.1495 ZZZZ -1581.5474 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -2445.2591 XXXY -2851.4160 XXXZ -853.7667 XXYY 317.0803 XXYZ -815.0025 XXZZ 2128.1788 XYYY 3309.4869 XYYZ -634.7694 XYZZ -458.0709 XZZZ 1488.5361 YYYY -4874.6485 YYYZ 858.7488 YYZZ 4557.5682 YZZZ -43.7463 ZZZZ -6685.7470 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:50:36 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:50:38 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0016892 -0.0016938 0.0007295 Cl 2 0.0000069 0.0018595 -0.0006201 C 3 0.0003148 -0.0003820 0.0013374 H 4 -0.0000235 0.0000046 -0.0001520 H 5 -0.0000393 -0.0001469 -0.0000236 H 6 -0.0001442 0.0006000 -0.0000215 O 7 0.0014228 -0.0000207 -0.0030903 C 8 0.0002228 -0.0022001 0.0006718 C 9 0.0002117 -0.0003862 -0.0001224 C 10 -0.0029822 0.0015434 0.0002452 C 11 -0.0001192 0.0001684 0.0003848 H 12 0.0000782 0.0001310 -0.0000614 H 13 0.0000721 0.0000084 0.0002293 H 14 0.0002674 0.0000395 -0.0001075 H 15 -0.0001795 -0.0002141 0.0001089 H 16 -0.0002090 0.0000182 0.0000154 H 17 0.0001462 -0.0001081 -0.0000378 H 18 0.0000336 0.0001766 -0.0000426 H 19 0.0000220 -0.0002282 -0.0000638 H 20 -0.0000291 0.0001222 0.0002196 H 21 -0.0000968 -0.0003405 -0.0001147 O 22 0.0061860 0.0057883 0.0032485 C 23 -0.0008427 -0.0012448 -0.0026206 C 24 -0.0020192 -0.0029696 -0.0000053 C 25 0.0002864 -0.0001058 0.0000327 C 26 -0.0001475 0.0003672 -0.0001850 H 27 -0.0002706 -0.0003125 0.0000611 H 28 0.0000637 0.0000495 0.0001076 H 29 0.0000739 -0.0003198 0.0000126 H 30 -0.0000472 0.0002507 0.0001776 H 31 0.0001017 -0.0004316 -0.0001060 H 32 -0.0001868 0.0000914 0.0000168 H 33 -0.0002291 -0.0001909 -0.0001694 H 34 0.0000276 0.0001099 -0.0001245 H 35 -0.0002833 -0.0000008 0.0003082 H 36 0.0000007 -0.0000322 -0.0002384 E(HF) = -1157.2076030 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0016892 0.0000069 0.0003148 -0.0000235 -0.0000393 -0.0001442 2 -0.0016938 0.0018595 -0.0003820 0.0000046 -0.0001469 0.0006000 3 0.0007295 -0.0006201 0.0013374 -0.0001520 -0.0000236 -0.0000215 7 8 9 10 11 12 1 0.0014228 0.0002228 0.0002117 -0.0029822 -0.0001192 0.0000782 2 -0.0000207 -0.0022001 -0.0003862 0.0015434 0.0001684 0.0001310 3 -0.0030903 0.0006718 -0.0001224 0.0002452 0.0003848 -0.0000614 13 14 15 16 17 18 1 0.0000721 0.0002674 -0.0001795 -0.0002090 0.0001462 0.0000336 2 0.0000084 0.0000395 -0.0002141 0.0000182 -0.0001081 0.0001766 3 0.0002293 -0.0001075 0.0001089 0.0000154 -0.0000378 -0.0000426 19 20 21 22 23 24 1 0.0000220 -0.0000291 -0.0000968 0.0061860 -0.0008427 -0.0020192 2 -0.0002282 0.0001222 -0.0003405 0.0057883 -0.0012448 -0.0029696 3 -0.0000638 0.0002196 -0.0001147 0.0032485 -0.0026206 -0.0000053 25 26 27 28 29 30 1 0.0002864 -0.0001475 -0.0002706 0.0000637 0.0000739 -0.0000472 2 -0.0001058 0.0003672 -0.0003125 0.0000495 -0.0003198 0.0002507 3 0.0000327 -0.0001850 0.0000611 0.0001076 0.0000126 0.0001776 31 32 33 34 35 36 1 0.0001017 -0.0001868 -0.0002291 0.0000276 -0.0002833 0.0000007 2 -0.0004316 0.0000914 -0.0001909 0.0001099 -0.0000008 -0.0000322 3 -0.0001060 0.0000168 -0.0001694 -0.0001245 0.0003082 -0.0002384 Max gradient component = 6.186E-003 RMS gradient = 1.169E-003 Gradient time: CPU 52.02 s wall 52020.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:51:29 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:51:31 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:51:32 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.16E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:51:33 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2067523807 1.34E-003 2 -1157.2084405418 2.03E-004 3 -1157.2088122651 7.08E-005 4 -1157.2088549746 3.34E-005 5 -1157.2088605196 6.20E-006  6 -1157.2088609380 2.42E-006 7 -1157.2088610213 5.31E-007 8 -1157.2088610624 1.19E-007 9 -1157.2088609098 3.16E-008 Convergence criterion met --------------------------------------- SCF time: CPU 186.04 s wall 186040.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:54:42 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.917991 2 Cl -0.642034 3 C -0.998793 4 H 0.154291 5 H 0.161112 6 H 0.127592 7 O -0.683753 8 C -0.110020 9 C -0.625747 10 C -0.127975 11 C -0.638149 12 H 0.214639 13 H 0.215315 14 H 0.224751 15 H 0.264850 16 H 0.217268 17 H 0.212590 18 H 0.219594 19 H 0.269048 20 H 0.210256 21 H 0.274564 22 O -0.687801 23 C -0.114958 24 C -0.124504 25 C -0.634009 26 C -0.631260 27 H 0.220562 28 H 0.204856 29 H 0.276547 30 H 0.210620 31 H 0.250478 32 H 0.205820 33 H 0.247701 34 H 0.218496 35 H 0.203261 36 H 0.296797 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.0677 Y -5.3957 Z -7.4752 Tot 9.2807 Quadruole Moments (Debye-Ang) XX -76.4729 XY 1.8499 YY -100.5050 XZ 4.8009 YZ -2.3860 ZZ -117.3743 Traceless Quadrupole Moments (Debye-Ang) QXX 64.9335 QYY -7.1629 QZZ -57.7706 QXY 5.5496 QXZ 14.4027 QYZ -7.1580 Octapole Moments (Debye-Ang^2) XXX 8.5053 XXY -11.5731 XYY 11.8684 YYY -66.0254 XXZ -47.5006 XYZ -3.7070 YYZ -42.5675 XZZ 25.2290 YZZ -6.3708 ZZZ -221.0502 Traceless Octapole Moments (Debye-Ang^2) XXX -282.8448 YYY -234.6569 ZZZ -515.6877 XXY 78.3111 XXZ 220.8460 XYY 41.2176 XYZ -55.6049 XZZ 241.6272 YYZ 294.8418 YZZ 156.3458 Hexadecapole Moments (Debye-Ang^3) XXXX -2501.0907 XXXY -33.1899 XXYY -630.7813 XYYY 24.1744 YYYY -1377.7165 XXXZ 51.3041 XXYZ -14.0195 XYYZ 13.1510 YYYZ -9.6259 XXZZ -643.5593 XYZZ -7.5665 YYZZ -430.5247 XZZZ 69.6468 YZZZ -11.3288 ZZZZ -1580.8129 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -2649.8674 XXXY -2738.7536 XXXZ -647.6598 XXYY 376.7223 XXYZ -952.3655 XXZZ 2273.1451 XYYY 3284.5017 XYYZ -630.6714 XYZZ -545.7481 XZZZ 1278.3312 YYYY -4972.3656 YYYZ 548.3252 YYZZ 4595.6434 YZZZ 404.0403 ZZZZ -6868.7885 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:54:42 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:54:45 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0009174 0.0001817 -0.0006944 Cl 2 -0.0000481 0.0006534 -0.0004250 C 3 0.0000874 -0.0016422 0.0003496 H 4 0.0000120 0.0000829 -0.0000116 H 5 0.0000683 -0.0001885 0.0000808 H 6 -0.0002029 0.0008100 0.0000254 O 7 0.0026726 0.0001643 -0.0009039 C 8 -0.0003277 -0.0025753 0.0005739 C 9 0.0001647 -0.0001455 -0.0002292 C 10 -0.0026895 0.0017324 -0.0005948 C 11 0.0000495 0.0000577 0.0004488 H 12 0.0000397 0.0001705 -0.0000071 H 13 0.0000576 0.0000247 0.0001508 H 14 0.0001742 0.0002448 -0.0000360 H 15 -0.0000342 -0.0000375 0.0000453 H 16 -0.0001386 -0.0000164 -0.0000378 H 17 0.0001631 -0.0001111 -0.0000320 H 18 0.0000776 0.0001222 -0.0000310 H 19 0.0000433 -0.0001670 -0.0000140 H 20 0.0000786 -0.0000294 0.0002111 H 21 0.0000564 -0.0002633 0.0000512 O 22 0.0025054 0.0049942 0.0033471 C 23 -0.0002470 -0.0010640 -0.0027274 C 24 -0.0007476 -0.0029696 0.0002276 C 25 0.0001238 0.0001538 -0.0001782 C 26 -0.0000752 0.0002812 0.0001019 H 27 -0.0000929 -0.0002737 0.0001725 H 28 0.0000006 -0.0000462 0.0001653 H 29 0.0000843 -0.0001814 0.0000359 H 30 -0.0000884 0.0001011 0.0004235 H 31 -0.0000633 -0.0003577 0.0000411 H 32 -0.0002281 0.0001496 -0.0001150 H 33 -0.0001675 -0.0001570 -0.0001048 H 34 0.0000232 0.0000977 -0.0001532 H 35 -0.0003598 0.0000838 0.0001424 H 36 -0.0000543 0.0001198 -0.0002989 E(HF) = -1157.2088609 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.4 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0009174 -0.0000481 0.0000874 0.0000120 0.0000683 -0.0002029 2 0.0001817 0.0006534 -0.0016422 0.0000829 -0.0001885 0.0008100 3 -0.0006944 -0.0004250 0.0003496 -0.0000116 0.0000808 0.0000254 7 8 9 10 11 12 1 0.0026726 -0.0003277 0.0001647 -0.0026895 0.0000495 0.0000397 2 0.0001643 -0.0025753 -0.0001455 0.0017324 0.0000577 0.0001705 3 -0.0009039 0.0005739 -0.0002292 -0.0005948 0.0004488 -0.0000071 13 14 15 16 17 18 1 0.0000576 0.0001742 -0.0000342 -0.0001386 0.0001631 0.0000776 2 0.0000247 0.0002448 -0.0000375 -0.0000164 -0.0001111 0.0001222 3 0.0001508 -0.0000360 0.0000453 -0.0000378 -0.0000320 -0.0000310 19 20 21 22 23 24 1 0.0000433 0.0000786 0.0000564 0.0025054 -0.0002470 -0.0007476 2 -0.0001670 -0.0000294 -0.0002633 0.0049942 -0.0010640 -0.0029696 3 -0.0000140 0.0002111 0.0000512 0.0033471 -0.0027274 0.0002276 25 26 27 28 29 30 1 0.0001238 -0.0000752 -0.0000929 0.0000006 0.0000843 -0.0000884 2 0.0001538 0.0002812 -0.0002737 -0.0000462 -0.0001814 0.0001011 3 -0.0001782 0.0001019 0.0001725 0.0001653 0.0000359 0.0004235 31 32 33 34 35 36 1 -0.0000633 -0.0002281 -0.0001675 0.0000232 -0.0003598 -0.0000543 2 -0.0003577 0.0001496 -0.0001570 0.0000977 0.0000838 0.0001198 3 0.0000411 -0.0001150 -0.0001048 -0.0001532 0.0001424 -0.0002989 Max gradient component = 4.994E-003 RMS gradient = 9.305E-004 Gradient time: CPU 51.90 s wall 51900.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:55:36 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:55:38 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:55:39 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.13E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:55:40 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2077770231 1.30E-003 2 -1157.2091913200 2.00E-004 3 -1157.2095550875 6.88E-005 4 -1157.2095963357 3.21E-005 5 -1157.2096013275 6.03E-006 6 -1157.2096017418 2.33E-006 7 -1157.2096018297 5.06E-007 8 -1157.2096018906 1.00E-007 9 -1157.2096017395 3.04E-008 Convergence criterion met --------------------------------------- SCF time: CPU 177.69 s wall 177690.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 13:58:40 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.926115 2 Cl -0.642962 3 C -0.999622 4 H 0.155117 5 H 0.160619 6 H 0.126757 7 O -0.687361 8 C -0.109542 9 C -0.626652 10 C -0.126041 11 C -0.635777 12 H 0.214699 13 H 0.213913 14 H 0.223293 15 H 0.269404 16 H 0.218241 17 H 0.211964 18 H 0.218538 19 H 0.266394 20 H 0.209726 21 H 0.273627 22 O -0.693387 23 C -0.112095 24 C -0.120393 25 C -0.635867 26 C -0.634746 27 H 0.220627 28 H 0.205534 29 H 0.276935 30 H 0.210249 31 H 0.250761 32 H 0.205689 33 H 0.248113 34 H 0.219186 35 H 0.203221 36 H 0.295721 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.0229 Y -5.0897 Z -7.5364 Tot 9.1515 Quadruole Moments (Debye-Ang) XX -76.4262 XY 1.7515 YY -100.2450 XZ 4.4957 YZ -1.8495 ZZ -117.5418 Traceless Quadrupole Moments (Debye-Ang) QXX 64.9344 QYY -6.5221 QZZ -58.4123 QXY 5.2545 QXZ 13.4871 QYZ -5.5485 Octapole Moments (Debye-Ang^2) XXX 8.3329 XXY -10.4427 XYY 11.0420 YYY -61.1127 XXZ -47.3645 XYZ -3.6219 YYZ -42.9235 XZZ 23.2550 YZZ -2.7877 ZZZ -223.6239 Traceless Octapole Moments (Debye-Ang^2) XXX -258.6765 YYY -247.6030 ZZZ -529.1508 XXY 66.3885 XXZ 231.2676 XYY 37.7408 XYZ -54.3286 XZZ 220.9357 YYZ 297.8832 YZZ 181.2145 Hexadecapole Moments (Debye-Ang^3) XXXX -2504.2483 XXXY -37.5085 XXYY -627.9380 XYYY 18.5750 YYYY -1365.1232 XXXZ 44.6864 XXYZ -10.9087 XYYZ 10.4940 YYYZ 0.5730 XXZZ -642.6668 XYZZ -9.7512 YYZZ -428.3932 XZZZ 58.4489 YZZZ 6.0698 ZZZZ -1583.9212 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -2870.8890 XXXY -2647.5847 XXXZ -421.2430 XXYY 457.2571 XXYZ -1080.3754 XXZZ 2413.6319 XYYY 3241.1871 XYYZ -602.5730 XYZZ -593.6023 XZZZ 1023.8159 YYYY -5068.6414 YYYZ 255.2694 YYZZ 4611.3843 YZZZ 825.1060 ZZZZ -7025.0162 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 13:58:41 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 13:58:43 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0001525 0.0009743 -0.0017800 Cl 2 -0.0001785 -0.0001861 -0.0001752 C 3 -0.0001410 -0.0018756 -0.0004388 H 4 0.0000235 0.0000660 0.0000967 H 5 0.0001899 -0.0002559 0.0001539 H 6 -0.0001737 0.0007131 0.0000427 O 7 0.0025869 -0.0001044 0.0004419 C 8 -0.0005261 -0.0013687 -0.0000690 C 9 -0.0000221 -0.0000348 -0.0000421 C 10 -0.0012387 0.0011476 -0.0002842 C 11 0.0001295 -0.0000263 0.0001988 H 12 0.0000396 0.0000309 -0.0000555 H 13 0.0000349 0.0000348 0.0001001 H 14 0.0000798 0.0002175 -0.0000040 H 15 0.0001156 0.0001005 0.0000370 H 16 -0.0001075 -0.0000361 -0.0000314 H 17 0.0000023 -0.0000519 0.0000214 H 18 0.0001131 0.0000250 -0.0000213 H 19 0.0001433 -0.0001136 -0.0000003 H 20 0.0000865 -0.0000974 0.0001770 H 21 0.0001152 -0.0001191 0.0000948 O 22 -0.0001434 0.0031029 0.0025810 C 23 0.0001092 -0.0003939 -0.0010234 C 24 0.0000266 -0.0015193 -0.0002570 C 25 -0.0001007 0.0001022 -0.0002509 C 26 -0.0000942 -0.0000343 -0.0000803 H 27 -0.0001860 -0.0002202 0.0001003 H 28 0.0001131 0.0001210 0.0000725 H 29 0.0000615 -0.0001562 0.0000374 H 30 -0.0000692 -0.0001306 0.0005675 H 31 -0.0001248 -0.0001363 0.0002303 H 32 -0.0003377 0.0000584 -0.0001299 H 33 -0.0000924 -0.0000969 -0.0000564 H 34 0.0000987 0.0000230 -0.0001120 H 35 -0.0002979 0.0001195 0.0000187 H 36 -0.0000826 0.0001210 -0.0001605 E(HF) = -1157.2096017 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001525 -0.0001785 -0.0001410 0.0000235 0.0001899 -0.0001737 2 0.0009743 -0.0001861 -0.0018756 0.0000660 -0.0002559 0.0007131 3 -0.0017800 -0.0001752 -0.0004388 0.0000967 0.0001539 0.0000427 7 8 9 10 11 12 1 0.0025869 -0.0005261 -0.0000221 -0.0012387 0.0001295 0.0000396 2 -0.0001044 -0.0013687 -0.0000348 0.0011476 -0.0000263 0.0000309 3 0.0004419 -0.0000690 -0.0000421 -0.0002842 0.0001988 -0.0000555 13 14 15 16 17 18 1 0.0000349 0.0000798 0.0001156 -0.0001075 0.0000023 0.0001131 2 0.0000348 0.0002175 0.0001005 -0.0000361 -0.0000519 0.0000250 3 0.0001001 -0.0000040 0.0000370 -0.0000314 0.0000214 -0.0000213 19 20 21 22 23 24 1 0.0001433 0.0000865 0.0001152 -0.0001434 0.0001092 0.0000266 2 -0.0001136 -0.0000974 -0.0001191 0.0031029 -0.0003939 -0.0015193 3 -0.0000003 0.0001770 0.0000948 0.0025810 -0.0010234 -0.0002570 25 26 27 28 29 30 1 -0.0001007 -0.0000942 -0.0001860 0.0001131 0.0000615 -0.0000692 2 0.0001022 -0.0000343 -0.0002202 0.0001210 -0.0001562 -0.0001306 3 -0.0002509 -0.0000803 0.0001003 0.0000725 0.0000374 0.0005675 31 32 33 34 35 36 1 -0.0001248 -0.0003377 -0.0000924 0.0000987 -0.0002979 -0.0000826 2 -0.0001363 0.0000584 -0.0000969 0.0000230 0.0001195 0.0001210 3 0.0002303 -0.0001299 -0.0000564 -0.0001120 0.0000187 -0.0001605 Max gradient component = 3.103E-003 RMS gradient = 6.225E-004 Gradient time: CPU 52.01 s wall 52010.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 13:59:35 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 13:59:36 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 13:59:37 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.11E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 13:59:39 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2057298336 1.29E-003 2 -1157.2096523682 2.03E-004 3 -1157.2100224531 6.54E-005 4 -1157.2100608684 2.91E-005 5 -1157.2100647118 5.58E-006 6 -1157.2100650551 2.09E-006 7 -1157.2100651321 4.89E-007 8 -1157.2100652297 8.84E-008 Convergence criterion met --------------------------------------- SCF time: CPU 167.85 s wall 167850.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:02:29 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.930163 2 Cl -0.642624 3 C -0.998931 4 H 0.155225 5 H 0.160561 6 H 0.125487 7 O -0.690597 8 C -0.110187 9 C -0.627238 10 C -0.122954 11 C -0.633937 12 H 0.214675 13 H 0.212539 14 H 0.221862 15 H 0.274039 16 H 0.219516 17 H 0.211447 18 H 0.217342 19 H 0.264440 20 H 0.209221 21 H 0.272221 22 O -0.697360 23 C -0.109485 24 C -0.116942 25 C -0.636462 26 C -0.637447 27 H 0.220493 28 H 0.205858 29 H 0.277837 30 H 0.210194 31 H 0.250169 32 H 0.205437 33 H 0.249334 34 H 0.219288 35 H 0.203048 36 H 0.293767 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.9230 Y -4.8453 Z -7.6210 Tot 9.0780 Quadruole Moments (Debye-Ang) XX -76.4008 XY 1.6545 YY -100.1258 XZ 4.0547 YZ -1.4568 ZZ -117.6374 Traceless Quadrupole Moments (Debye-Ang) QXX 64.9616 QYY -6.2133 QZZ -58.7483 QXY 4.9635 QXZ 12.1640 QYZ -4.3703 Octapole Moments (Debye-Ang^2) XXX 7.2604 XXY -9.3845 XYY 9.9908 YYY -56.5787 XXZ -47.2482 XYZ -3.3403 YYZ -43.5133 XZZ 20.8002 YZZ 0.5251 ZZZ -225.5803 Traceless Octapole Moments (Debye-Ang^2) XXX -233.5567 YYY -259.7375 ZZZ -536.6281 XXY 55.5473 XXZ 240.3023 XYY 35.7084 XYZ -50.1052 XZZ 197.8483 YYZ 296.3259 YZZ 204.1903 Hexadecapole Moments (Debye-Ang^3) XXXX -2503.5285 XXXY -40.1042 XXYY -625.0241 XYYY 14.4310 YYYY -1355.6249 XXXZ 37.5182 XXYZ -7.8984 XYYZ 7.8915 YYYZ 9.4300 XXZZ -641.7469 XYZZ -11.0504 YYZZ -427.5890 XZZZ 46.0678 YZZZ 22.6360 ZZZZ -1588.3943 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3069.9512 XXXY -2558.3777 XXXZ -177.0813 XXYY 541.7316 XXYZ -1182.3039 XXZZ 2528.2196 XYYY 3167.8140 XYYZ -543.5523 XYZZ -609.4363 XZZZ 720.6336 YYYY -5125.6028 YYYZ -68.7722 YYZZ 4583.8712 YZZZ 1251.0761 ZZZZ -7112.0908 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:02:30 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:02:32 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0003909 0.0009301 -0.0022358 Cl 2 -0.0003033 -0.0006136 0.0000647 C 3 -0.0002806 -0.0013542 -0.0008983 H 4 0.0000287 0.0000139 0.0001398 H 5 0.0002295 -0.0002793 0.0001959 H 6 -0.0000916 0.0004301 0.0000489 O 7 0.0016104 -0.0006509 0.0007337 C 8 -0.0005284 0.0002508 -0.0003325 C 9 -0.0000844 0.0001393 0.0000489 C 10 0.0003153 0.0002860 0.0002712 C 11 0.0002656 -0.0000842 0.0000528 H 12 -0.0000024 -0.0000130 -0.0000077 H 13 0.0000074 0.0000076 -0.0000198 H 14 -0.0000432 0.0001239 0.0000284 H 15 0.0002245 0.0000801 0.0000847 H 16 0.0000195 -0.0000740 -0.0001093 H 17 -0.0000420 -0.0000107 0.0000292 H 18 0.0000798 -0.0000671 0.0000187 H 19 0.0001286 -0.0000011 0.0001103 H 20 0.0000483 -0.0000959 0.0000461 H 21 0.0000708 -0.0000054 0.0000516 O 22 -0.0007479 0.0016847 0.0016078 C 23 -0.0003638 -0.0003823 0.0003906 C 24 -0.0003179 -0.0001167 -0.0006047 C 25 -0.0002368 0.0001465 -0.0003843 C 26 -0.0000313 -0.0001544 0.0001250 H 27 0.0000450 -0.0000335 0.0001006 H 28 0.0000434 0.0000207 0.0000273 H 29 -0.0000120 0.0000452 0.0000194 H 30 0.0000517 -0.0002210 0.0004390 H 31 -0.0001639 0.0000638 0.0001893 H 32 -0.0001689 0.0000478 -0.0002355 H 33 0.0000543 0.0000106 0.0000657 H 34 0.0000101 -0.0000565 -0.0000464 H 35 -0.0001525 -0.0000249 0.0000113 H 36 -0.0000529 -0.0000425 -0.0000266 E(HF) = -1157.2100652 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.4 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0003909 -0.0003033 -0.0002806 0.0000287 0.0002295 -0.0000916 2 0.0009301 -0.0006136 -0.0013542 0.0000139 -0.0002793 0.0004301 3 -0.0022358 0.0000647 -0.0008983 0.0001398 0.0001959 0.0000489 7 8 9 10 11 12 1 0.0016104 -0.0005284 -0.0000844 0.0003153 0.0002656 -0.0000024 2 -0.0006509 0.0002508 0.0001393 0.0002860 -0.0000842 -0.0000130 3 0.0007337 -0.0003325 0.0000489 0.0002712 0.0000528 -0.0000077 13 14 15 16 17 18 1 0.0000074 -0.0000432 0.0002245 0.0000195 -0.0000420 0.0000798 2 0.0000076 0.0001239 0.0000801 -0.0000740 -0.0000107 -0.0000671 3 -0.0000198 0.0000284 0.0000847 -0.0001093 0.0000292 0.0000187 19 20 21 22 23 24 1 0.0001286 0.0000483 0.0000708 -0.0007479 -0.0003638 -0.0003179 2 -0.0000011 -0.0000959 -0.0000054 0.0016847 -0.0003823 -0.0001167 3 0.0001103 0.0000461 0.0000516 0.0016078 0.0003906 -0.0006047 25 26 27 28 29 30 1 -0.0002368 -0.0000313 0.0000450 0.0000434 -0.0000120 0.0000517 2 0.0001465 -0.0001544 -0.0000335 0.0000207 0.0000452 -0.0002210 3 -0.0003843 0.0001250 0.0001006 0.0000273 0.0000194 0.0004390 31 32 33 34 35 36 1 -0.0001639 -0.0001689 0.0000543 0.0000101 -0.0001525 -0.0000529 2 0.0000638 0.0000478 0.0000106 -0.0000565 -0.0000249 -0.0000425 3 0.0001893 -0.0002355 0.0000657 -0.0000464 0.0000113 -0.0000266 Max gradient component = 2.236E-003 RMS gradient = 4.487E-004 Gradient time: CPU 51.91 s wall 51910.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:03:23 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:03:25 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:03:26 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.09E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:03:27 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2039442864 1.31E-003 2 -1157.2100083234 2.08E-004 3 -1157.2103932806 6.31E-005 4 -1157.2104301320 2.60E-005 5 -1157.2104331714 5.23E-006 6 -1157.2104334326 1.94E-006 7 -1157.2104335301 4.79E-007 8 -1157.2104336441 8.54E-008 Convergence criterion met --------------------------------------- SCF time: CPU 166.97 s wall 166970.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:06:17 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.930842 2 Cl -0.641746 3 C -0.997343 4 H 0.155030 5 H 0.160633 6 H 0.124098 7 O -0.692856 8 C -0.112097 9 C -0.627850 10 C -0.119262 11 C -0.632804 12 H 0.214678 13 H 0.211269 14 H 0.220513 15 H 0.278661 16 H 0.221243 17 H 0.211100 18 H 0.216299 19 H 0.263093 20 H 0.208742 21 H 0.270386 22 O -0.699587 23 C -0.107041 24 C -0.114391 25 C -0.636496 26 C -0.639993 27 H 0.220141 28 H 0.206237 29 H 0.279141 30 H 0.210391 31 H 0.248881 32 H 0.205177 33 H 0.251462 34 H 0.219170 35 H 0.202843 36 H 0.291436 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.7855 Y -4.6472 Z -7.7208 Tot 9.0457 Quadruole Moments (Debye-Ang) XX -76.3493 XY 1.5655 YY -100.1050 XZ 3.5094 YZ -1.1691 ZZ -117.6289 Traceless Quadrupole Moments (Debye-Ang) QXX 65.0352 QYY -6.2316 QZZ -58.8036 QXY 4.6965 QXZ 10.5281 QYZ -3.5073 Octapole Moments (Debye-Ang^2) XXX 5.4426 XXY -8.4020 XYY 8.7873 YYY -52.3302 XXZ -47.1315 XYZ -2.9518 YYZ -44.3144 XZZ 18.0425 YZZ 3.6689 ZZZ -226.6558 Traceless Octapole Moments (Debye-Ang^2) XXX -208.8125 YYY -271.3835 ZZZ -536.9215 XXY 45.1604 XXZ 247.3322 XYY 34.9916 XYZ -44.2777 XZZ 173.8209 YYZ 289.5893 YZZ 226.2231 Hexadecapole Moments (Debye-Ang^3) XXXX -2500.3137 XXXY -41.4212 XXYY -622.2557 XYYY 11.6823 YYYY -1348.6584 XXXZ 29.9995 XXYZ -5.1048 XYYZ 5.2153 YYYZ 17.3355 XXZZ -640.8824 XYZZ -11.4777 YYZZ -427.8869 XZZZ 32.6607 YZZZ 38.5534 ZZZZ -1592.6927 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3235.7058 XXXY -2494.4814 XXXZ 95.5536 XXYY 625.7974 XXYZ -1289.4692 XXZZ 2609.9085 XYYY 3081.3877 XYYZ -470.5293 XYZZ -586.9064 XZZZ 374.9757 YYYY -5130.4725 YYYZ -440.1501 YYZZ 4504.6751 YZZZ 1729.6192 ZZZZ -7114.5836 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:06:17 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:06:20 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0006896 0.0003942 -0.0021225 Cl 2 -0.0003789 -0.0007368 0.0002306 C 3 -0.0003242 -0.0005016 -0.0009963 H 4 0.0000022 -0.0000070 0.0001148 H 5 0.0002128 -0.0002562 0.0001754 H 6 -0.0000072 0.0000982 0.0000435 O 7 0.0004810 -0.0009957 0.0004116 C 8 -0.0002398 0.0016124 -0.0005896 C 9 -0.0001727 0.0001800 0.0001696 C 10 0.0013835 -0.0004978 0.0011017 C 11 0.0002712 -0.0001181 -0.0001666 H 12 -0.0000054 -0.0000916 0.0000003 H 13 -0.0000018 -0.0000094 -0.0000780 H 14 -0.0001017 0.0000055 0.0000426 H 15 0.0002173 0.0000583 0.0001077 H 16 0.0001061 -0.0000693 -0.0000809 H 17 -0.0001211 0.0000462 0.0000373 H 18 0.0000433 -0.0001125 0.0000427 H 19 0.0001526 0.0000440 0.0001219 H 20 -0.0000070 -0.0000510 -0.0000211 H 21 0.0000390 0.0000794 -0.0000298 O 22 -0.0007278 0.0005477 0.0007481 C 23 -0.0004417 -0.0003025 0.0017316 C 24 -0.0007414 0.0010066 -0.0011407 C 25 -0.0003193 -0.0000280 -0.0002719 C 26 -0.0001152 -0.0002113 0.0000135 H 27 0.0000061 0.0000764 0.0000215 H 28 0.0000634 0.0000546 -0.0000761 H 29 -0.0000435 0.0001233 0.0000365 H 30 0.0001533 -0.0002134 0.0001871 H 31 -0.0001068 0.0001740 0.0001521 H 32 -0.0001115 -0.0000272 -0.0002070 H 33 0.0001259 0.0001016 0.0000984 H 34 0.0000329 -0.0001193 0.0000138 H 35 -0.0000418 -0.0001768 0.0000633 H 36 0.0000288 -0.0000768 0.0001149 E(HF) = -1157.2104336 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.6 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006896 -0.0003789 -0.0003242 0.0000022 0.0002128 -0.0000072 2 0.0003942 -0.0007368 -0.0005016 -0.0000070 -0.0002562 0.0000982 3 -0.0021225 0.0002306 -0.0009963 0.0001148 0.0001754 0.0000435 7 8 9 10 11 12 1 0.0004810 -0.0002398 -0.0001727 0.0013835 0.0002712 -0.0000054 2 -0.0009957 0.0016124 0.0001800 -0.0004978 -0.0001181 -0.0000916 3 0.0004116 -0.0005896 0.0001696 0.0011017 -0.0001666 0.0000003 13 14 15 16 17 18 1 -0.0000018 -0.0001017 0.0002173 0.0001061 -0.0001211 0.0000433 2 -0.0000094 0.0000055 0.0000583 -0.0000693 0.0000462 -0.0001125 3 -0.0000780 0.0000426 0.0001077 -0.0000809 0.0000373 0.0000427 19 20 21 22 23 24 1 0.0001526 -0.0000070 0.0000390 -0.0007278 -0.0004417 -0.0007414 2 0.0000440 -0.0000510 0.0000794 0.0005477 -0.0003025 0.0010066 3 0.0001219 -0.0000211 -0.0000298 0.0007481 0.0017316 -0.0011407 25 26 27 28 29 30 1 -0.0003193 -0.0001152 0.0000061 0.0000634 -0.0000435 0.0001533 2 -0.0000280 -0.0002113 0.0000764 0.0000546 0.0001233 -0.0002134 3 -0.0002719 0.0000135 0.0000215 -0.0000761 0.0000365 0.0001871 31 32 33 34 35 36 1 -0.0001068 -0.0001115 0.0001259 0.0000329 -0.0000418 0.0000288 2 0.0001740 -0.0000272 0.0001016 -0.0001193 -0.0001768 -0.0000768 3 0.0001521 -0.0002070 0.0000984 0.0000138 0.0000633 0.0001149 Max gradient component = 2.123E-003 RMS gradient = 4.686E-004 Gradient time: CPU 52.12 s wall 52120.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:07:11 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:07:13 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:07:14 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.07E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:07:15 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2014744061 1.35E-003 2 -1157.2103032758 2.17E-004 3 -1157.2107185776 6.31E-005 4 -1157.2107562867 2.42E-005 5 -1157.2107589213 5.05E-006 6 -1157.2107591409 1.90E-006 7 -1157.2107592184 4.79E-007 8 -1157.2107593144 8.57E-008 Convergence criterion met --------------------------------------- SCF time: CPU 166.69 s wall 166690.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:10:04 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.929496 2 Cl -0.640904 3 C -0.995391 4 H 0.154836 5 H 0.160714 6 H 0.122535 7 O -0.693917 8 C -0.114792 9 C -0.628497 10 C -0.115665 11 C -0.632094 12 H 0.214711 13 H 0.210128 14 H 0.219477 15 H 0.282763 16 H 0.223326 17 H 0.210828 18 H 0.215456 19 H 0.262246 20 H 0.208393 21 H 0.268154 22 O -0.700167 23 C -0.105145 24 C -0.112622 25 C -0.636231 26 C -0.641671 27 H 0.219914 28 H 0.206548 29 H 0.279507 30 H 0.210755 31 H 0.247485 32 H 0.205264 33 H 0.254523 34 H 0.218641 35 H 0.202717 36 H 0.288679 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.6267 Y -4.4874 Z -7.8351 Tot 9.0508 Quadruole Moments (Debye-Ang) XX -76.2586 XY 1.5106 YY -100.1640 XZ 2.9109 YZ -0.9443 ZZ -117.5376 Traceless Quadrupole Moments (Debye-Ang) QXX 65.1844 QYY -6.5317 QZZ -58.6527 QXY 4.5319 QXZ 8.7328 QYZ -2.8328 Octapole Moments (Debye-Ang^2) XXX 3.2613 XXY -7.4642 XYY 7.4765 YYY -48.3336 XXZ -47.0526 XYZ -2.4544 YYZ -45.2610 XZZ 15.1453 YZZ 6.6401 ZZZ -227.0880 Traceless Octapole Moments (Debye-Ang^2) XXX -184.0284 YYY -282.5846 ZZZ -531.7052 XXY 35.5105 XXZ 252.4155 XYY 34.4978 XYZ -36.8160 XZZ 149.5306 YYZ 279.2897 YZZ 247.0742 Hexadecapole Moments (Debye-Ang^3) XXXX -2498.3341 XXXY -42.7141 XXYY -619.8732 XYYY 8.7546 YYYY -1340.8873 XXXZ 22.3835 XXYZ -2.7237 XYYZ 2.4340 YYYZ 23.5612 XXZZ -640.8944 XYZZ -11.6369 YYZZ -428.8563 XZZZ 18.8983 YZZZ 52.7770 ZZZZ -1597.5260 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3349.8834 XXXY -2433.1442 XXXZ 383.0550 XXYY 696.1039 XXYZ -1378.5520 XXZZ 2653.7795 XYYY 2971.0718 XYYZ -400.1673 XYZZ -537.9276 XZZZ 17.1123 YYYY -5071.6073 YYYZ -803.7603 YYZZ 4375.5034 YZZZ 2182.3123 ZZZZ -7029.2829 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:10:05 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:10:07 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0007856 -0.0003788 -0.0016026 Cl 2 -0.0003909 -0.0006203 0.0003410 C 3 -0.0004038 0.0003962 -0.0007722 H 4 0.0000064 0.0000014 0.0000694 H 5 0.0001349 -0.0001712 0.0001130 H 6 0.0000649 -0.0002259 0.0000369 O 7 -0.0004423 -0.0010049 -0.0001416 C 8 0.0000512 0.0022597 -0.0005396 C 9 -0.0001461 0.0002073 0.0001992 C 10 0.0017817 -0.0010128 0.0015481 C 11 0.0002586 -0.0001118 -0.0002280 H 12 -0.0000145 -0.0001110 0.0000285 H 13 -0.0000325 -0.0000132 -0.0001288 H 14 -0.0001473 -0.0000628 0.0000438 H 15 0.0001871 -0.0000150 0.0000896 H 16 0.0001757 -0.0000494 -0.0000231 H 17 -0.0001175 0.0000731 0.0000190 H 18 -0.0000185 -0.0001219 0.0000487 H 19 0.0001054 0.0001067 0.0001278 H 20 -0.0000608 -0.0000324 -0.0001185 H 21 -0.0000039 0.0001156 -0.0001050 O 22 -0.0000770 0.0001426 0.0002606 C 23 -0.0005710 -0.0005007 0.0020255 C 24 -0.0013249 0.0013508 -0.0011317 C 25 -0.0003107 -0.0000287 -0.0003503 C 26 -0.0000860 -0.0002206 0.0001643 H 27 0.0002454 0.0000786 0.0001340 H 28 0.0000062 -0.0000252 -0.0001098 H 29 -0.0000910 0.0001546 0.0000047 H 30 0.0002223 -0.0000788 -0.0001183 H 31 -0.0000889 0.0002012 -0.0000005 H 32 0.0001051 0.0001224 -0.0003295 H 33 0.0001018 0.0001526 0.0001345 H 34 -0.0000116 -0.0001311 0.0000227 H 35 0.0000322 -0.0003218 0.0001370 H 36 0.0000749 -0.0001246 0.0001511 E(HF) = -1157.2107593 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.4 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0007856 -0.0003909 -0.0004038 0.0000064 0.0001349 0.0000649 2 -0.0003788 -0.0006203 0.0003962 0.0000014 -0.0001712 -0.0002259 3 -0.0016026 0.0003410 -0.0007722 0.0000694 0.0001130 0.0000369 7 8 9 10 11 12 1 -0.0004423 0.0000512 -0.0001461 0.0017817 0.0002586 -0.0000145 2 -0.0010049 0.0022597 0.0002073 -0.0010128 -0.0001118 -0.0001110 3 -0.0001416 -0.0005396 0.0001992 0.0015481 -0.0002280 0.0000285 13 14 15 16 17 18 1 -0.0000325 -0.0001473 0.0001871 0.0001757 -0.0001175 -0.0000185 2 -0.0000132 -0.0000628 -0.0000150 -0.0000494 0.0000731 -0.0001219 3 -0.0001288 0.0000438 0.0000896 -0.0000231 0.0000190 0.0000487 19 20 21 22 23 24 1 0.0001054 -0.0000608 -0.0000039 -0.0000770 -0.0005710 -0.0013249 2 0.0001067 -0.0000324 0.0001156 0.0001426 -0.0005007 0.0013508 3 0.0001278 -0.0001185 -0.0001050 0.0002606 0.0020255 -0.0011317 25 26 27 28 29 30 1 -0.0003107 -0.0000860 0.0002454 0.0000062 -0.0000910 0.0002223 2 -0.0000287 -0.0002206 0.0000786 -0.0000252 0.0001546 -0.0000788 3 -0.0003503 0.0001643 0.0001340 -0.0001098 0.0000047 -0.0001183 31 32 33 34 35 36 1 -0.0000889 0.0001051 0.0001018 -0.0000116 0.0000322 0.0000749 2 0.0002012 0.0001224 0.0001526 -0.0001311 -0.0003218 -0.0001246 3 -0.0000005 -0.0003295 0.0001345 0.0000227 0.0001370 0.0001511 Max gradient component = 2.260E-003 RMS gradient = 5.208E-004 Gradient time: CPU 51.63 s wall 51630.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:10:58 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:11:00 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:11:01 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.06E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:11:03 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2004378759 1.36E-003 2 -1157.2105787016 2.19E-004 3 -1157.2110014555 6.17E-005 4 -1157.2110384176 2.11E-005 5 -1157.2110405435 4.71E-006 6 -1157.2110407431 1.83E-006 7 -1157.2110407702 4.66E-007 8 -1157.2110408465 8.67E-008 Convergence criterion met --------------------------------------- SCF time: CPU 163.78 s wall 163780.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:13:49 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.927655 2 Cl -0.640704 3 C -0.993720 4 H 0.154861 5 H 0.160655 6 H 0.121283 7 O -0.693908 8 C -0.117763 9 C -0.629421 10 C -0.112910 11 C -0.631690 12 H 0.214865 13 H 0.209215 14 H 0.218807 15 H 0.286059 16 H 0.225567 17 H 0.210676 18 H 0.214820 19 H 0.261693 20 H 0.208242 21 H 0.266128 22 O -0.699809 23 C -0.103096 24 C -0.111282 25 C -0.636101 26 C -0.643448 27 H 0.219091 28 H 0.206982 29 H 0.280464 30 H 0.211156 31 H 0.245508 32 H 0.205417 33 H 0.258728 34 H 0.218038 35 H 0.202760 36 H 0.285181 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.4455 Y -4.3544 Z -7.9428 Tot 9.0690 Quadruole Moments (Debye-Ang) XX -76.1754 XY 1.4489 YY -100.2232 XZ 2.2549 YZ -0.7668 ZZ -117.3509 Traceless Quadrupole Moments (Debye-Ang) QXX 65.2233 QYY -6.9201 QZZ -58.3031 QXY 4.3467 QXZ 6.7648 QYZ -2.3004 Octapole Moments (Debye-Ang^2) XXX 0.5670 XXY -6.6822 XYY 6.0135 YYY -44.7053 XXZ -46.9395 XYZ -1.9298 YYZ -46.1990 XZZ 12.0650 YZZ 9.2907 ZZZ -226.7316 Traceless Octapole Moments (Debye-Ang^2) XXX -159.3044 YYY -291.7079 ZZZ -522.1429 XXY 26.0576 XXZ 255.5173 XYY 34.2658 XYZ -28.9467 XZZ 125.0387 YYZ 266.6256 YZZ 265.6503 Hexadecapole Moments (Debye-Ang^3) XXXX -2490.2742 XXXY -43.6959 XXYY -616.7743 XYYY 6.3027 YYYY -1335.2754 XXXZ 13.4663 XXYZ -0.4077 XYYZ -0.9095 YYYZ 29.3968 XXZZ -640.2606 XYZZ -11.3676 YYZZ -430.8428 XZZZ 3.6285 YZZZ 65.9765 ZZZZ -1603.0265 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3459.9526 XXXY -2393.8374 XXXZ 685.6181 XXYY 778.7258 XXYZ -1452.6400 XXZZ 2681.2268 XYYY 2856.0208 XYYZ -338.2722 XYZZ -462.1834 XZZZ -347.3460 YYYY -4982.5694 YYYZ -1142.8504 YYZZ 4203.8435 YZZZ 2595.4904 ZZZZ -6885.0703 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:13:50 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:13:52 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0006985 -0.0010447 -0.0008705 Cl 2 -0.0003009 -0.0004015 0.0003439 C 3 -0.0003489 0.0010149 -0.0003456 H 4 0.0000114 0.0000498 -0.0000289 H 5 0.0000573 -0.0000555 0.0000194 H 6 0.0000794 -0.0004352 -0.0000066 O 7 -0.0009087 -0.0006536 -0.0005228 C 8 0.0003065 0.0021366 -0.0003835 C 9 -0.0000989 0.0001675 0.0001799 C 10 0.0015906 -0.0011573 0.0015445 C 11 0.0001821 -0.0000633 -0.0002324 H 12 -0.0000108 -0.0001109 0.0000337 H 13 -0.0000367 -0.0000023 -0.0001263 H 14 -0.0001454 -0.0000941 0.0000412 H 15 0.0001075 -0.0000347 0.0000298 H 16 0.0001508 -0.0000120 0.0000577 H 17 -0.0001022 0.0000690 -0.0000060 H 18 -0.0000576 -0.0000965 0.0000427 H 19 0.0000635 0.0000984 0.0000880 H 20 -0.0000696 -0.0000273 -0.0001264 H 21 -0.0000369 0.0001302 -0.0001369 O 22 0.0001587 -0.0003177 -0.0002939 C 23 -0.0002234 -0.0002167 0.0020081 C 24 -0.0011789 0.0013904 -0.0011518 C 25 -0.0002187 -0.0002303 -0.0001890 C 26 -0.0000950 -0.0001263 -0.0000347 H 27 -0.0000997 0.0002453 -0.0001058 H 28 0.0000364 0.0000211 -0.0001081 H 29 -0.0000333 0.0001779 0.0000432 H 30 0.0002826 -0.0000670 -0.0001589 H 31 -0.0000095 0.0001358 0.0000104 H 32 0.0000001 -0.0001674 -0.0000448 H 33 0.0000652 0.0002490 0.0000755 H 34 0.0000374 -0.0001144 0.0000215 H 35 0.0000040 -0.0004149 0.0001201 H 36 0.0001430 -0.0000424 0.0002132 E(HF) = -1157.2110408 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006985 -0.0003009 -0.0003489 0.0000114 0.0000573 0.0000794 2 -0.0010447 -0.0004015 0.0010149 0.0000498 -0.0000555 -0.0004352 3 -0.0008705 0.0003439 -0.0003456 -0.0000289 0.0000194 -0.0000066 7 8 9 10 11 12 1 -0.0009087 0.0003065 -0.0000989 0.0015906 0.0001821 -0.0000108 2 -0.0006536 0.0021366 0.0001675 -0.0011573 -0.0000633 -0.0001109 3 -0.0005228 -0.0003835 0.0001799 0.0015445 -0.0002324 0.0000337 13 14 15 16 17 18 1 -0.0000367 -0.0001454 0.0001075 0.0001508 -0.0001022 -0.0000576 2 -0.0000023 -0.0000941 -0.0000347 -0.0000120 0.0000690 -0.0000965 3 -0.0001263 0.0000412 0.0000298 0.0000577 -0.0000060 0.0000427 19 20 21 22 23 24 1 0.0000635 -0.0000696 -0.0000369 0.0001587 -0.0002234 -0.0011789 2 0.0000984 -0.0000273 0.0001302 -0.0003177 -0.0002167 0.0013904 3 0.0000880 -0.0001264 -0.0001369 -0.0002939 0.0020081 -0.0011518 25 26 27 28 29 30 1 -0.0002187 -0.0000950 -0.0000997 0.0000364 -0.0000333 0.0002826 2 -0.0002303 -0.0001263 0.0002453 0.0000211 0.0001779 -0.0000670 3 -0.0001890 -0.0000347 -0.0001058 -0.0001081 0.0000432 -0.0001589 31 32 33 34 35 36 1 -0.0000095 0.0000001 0.0000652 0.0000374 0.0000040 0.0001430 2 0.0001358 -0.0001674 0.0002490 -0.0001144 -0.0004149 -0.0000424 3 0.0000104 -0.0000448 0.0000755 0.0000215 0.0001201 0.0002132 Max gradient component = 2.137E-003 RMS gradient = 4.993E-004 Gradient time: CPU 51.58 s wall 51580.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:14:43 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:14:45 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:14:46 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.05E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:14:47 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1984317537 1.37E-003 2 -1157.2107763757 2.30E-004 3 -1157.2112421425 6.36E-005 4 -1157.2112817746 2.11E-005 5 -1157.2112839793 4.73E-006 6 -1157.2112841840 1.89E-006 7 -1157.2112842240 4.72E-007 8 -1157.2112842949 8.89E-008 Convergence criterion met --------------------------------------- SCF time: CPU 166.81 s wall 166810.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:17:37 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.925891 2 Cl -0.640833 3 C -0.992487 4 H 0.154938 5 H 0.160675 6 H 0.120127 7 O -0.693149 8 C -0.120635 9 C -0.630386 10 C -0.110832 11 C -0.631602 12 H 0.215051 13 H 0.208457 14 H 0.218307 15 H 0.288821 16 H 0.227814 17 H 0.210628 18 H 0.214455 19 H 0.261370 20 H 0.208244 21 H 0.264094 22 O -0.698699 23 C -0.101858 24 C -0.110507 25 C -0.636612 26 C -0.644111 27 H 0.218352 28 H 0.207487 29 H 0.279730 30 H 0.211627 31 H 0.244286 32 H 0.206344 33 H 0.263719 34 H 0.216980 35 H 0.203015 36 H 0.281296 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.2747 Y -4.2282 Z -8.0395 Tot 9.0877 Quadruole Moments (Debye-Ang) XX -76.0654 XY 1.4228 YY -100.3275 XZ 1.6588 YZ -0.5820 ZZ -117.1011 Traceless Quadrupole Moments (Debye-Ang) QXX 65.2979 QYY -7.4885 QZZ -57.8094 QXY 4.2684 QXZ 4.9764 QYZ -1.7459 Octapole Moments (Debye-Ang^2) XXX -1.8857 XXY -5.9057 XYY 4.5986 YYY -41.3015 XXZ -46.8506 XYZ -1.3796 YYZ -47.1291 XZZ 9.3593 YZZ 11.7778 ZZZ -225.8736 Traceless Octapole Moments (Debye-Ang^2) XXX -136.9354 YYY -300.6582 ZZZ -509.4240 XXY 17.7029 XXZ 256.8002 XYY 32.7627 XYZ -20.6944 XZZ 104.1727 YYZ 252.6238 YZZ 282.9553 Hexadecapole Moments (Debye-Ang^3) XXXX -2485.2122 XXXY -45.8432 XXYY -614.0413 XYYY 2.7914 YYYY -1327.1820 XXXZ 6.2018 XXYZ 1.3990 XYYZ -3.8803 YYYZ 33.6135 XXZZ -640.6213 XYZZ -11.3193 YYZZ -432.7273 XZZZ -9.3239 YZZZ 76.8531 ZZZZ -1607.1206 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3507.2045 XXXY -2366.8336 XXXZ 966.2947 XXYY 850.1643 XXYZ -1518.2957 XXZZ 2657.0403 XYYY 2739.7941 XYYZ -302.3974 XYZZ -372.9605 XZZZ -663.8972 YYYY -4847.2139 YYYZ -1466.1441 YYZZ 3997.0496 YZZZ 2984.4398 ZZZZ -6654.0898 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:17:37 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:17:39 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0006111 -0.0015881 -0.0000553 Cl 2 -0.0001780 -0.0001074 0.0002963 C 3 -0.0003512 0.0013851 0.0001354 H 4 0.0000322 0.0000889 -0.0000879 H 5 -0.0000460 0.0000896 -0.0000770 H 6 0.0000851 -0.0005632 -0.0000404 O 7 -0.0009168 -0.0001006 -0.0007394 C 8 0.0004093 0.0015372 -0.0002570 C 9 -0.0000302 0.0000607 0.00015      !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnpqrstuvwxyz{|}~02 C 10 0.0009532 -0.0010085 0.0012602 C 11 0.0000415 -0.0000082 -0.0002203 H 12 -0.0000083 -0.0000955 0.0000123 H 13 -0.0000385 -0.0000075 -0.0000619 H 14 -0.0000948 -0.0001085 0.0000343 H 15 0.0000581 -0.0000420 0.0000126 H 16 0.0001003 0.0000262 0.0001399 H 17 -0.0000620 0.0000628 -0.0000141 H 18 -0.0000655 -0.0000429 0.0000169 H 19 0.0000165 0.0000743 0.0000026 H 20 -0.0000617 0.0000070 -0.0000968 H 21 -0.0000485 0.0000876 -0.0001432 O 22 0.0004264 -0.0002865 -0.0003754 C 23 0.0001072 -0.0003116 0.0012757 C 24 -0.0012439 0.0008988 -0.0006118 C 25 -0.0000884 -0.0002884 -0.0002902 C 26 -0.0000535 0.0000159 0.0000575 H 27 0.0000166 0.0001711 0.0000339 H 28 -0.0000141 -0.0000176 -0.0001105 H 29 -0.0000504 0.0001186 0.0000007 H 30 0.0002274 0.0000592 -0.0002983 H 31 0.0000356 0.0001424 -0.0001073 H 32 0.0001567 0.0000104 -0.0001162 H 33 -0.0000992 0.0002136 0.0000111 H 34 -0.0000078 -0.0000393 0.0000363 H 35 -0.0000271 -0.0004329 0.0001056 H 36 0.0002083 -0.0000006 0.0001214 E(HF) = -1157.2112843 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.6 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006111 -0.0001780 -0.0003512 0.0000322 -0.0000460 0.0000851 2 -0.0015881 -0.0001074 0.0013851 0.0000889 0.0000896 -0.0005632 3 -0.0000553 0.0002963 0.0001354 -0.0000879 -0.0000770 -0.0000404 7 8 9 10 11 12 1 -0.0009168 0.0004093 -0.0000302 0.0009532 0.0000415 -0.0000083 2 -0.0001006 0.0015372 0.0000607 -0.0010085 -0.0000082 -0.0000955 3 -0.0007394 -0.0002570 0.0001502 0.0012602 -0.0002203 0.0000123 13 14 15 16 17 18 1 -0.0000385 -0.0000948 0.0000581 0.0001003 -0.0000620 -0.0000655 2 -0.0000075 -0.0001085 -0.0000420 0.0000262 0.0000628 -0.0000429 3 -0.0000619 0.0000343 0.0000126 0.0001399 -0.0000141 0.0000169 19 20 21 22 23 24 1 0.0000165 -0.0000617 -0.0000485 0.0004264 0.0001072 -0.0012439 2 0.0000743 0.0000070 0.0000876 -0.0002865 -0.0003116 0.0008988 3 0.0000026 -0.0000968 -0.0001432 -0.0003754 0.0012757 -0.0006118 25 26 27 28 29 30 1 -0.0000884 -0.0000535 0.0000166 -0.0000141 -0.0000504 0.0002274 2 -0.0002884 0.0000159 0.0001711 -0.0000176 0.0001186 0.0000592 3 -0.0002902 0.0000575 0.0000339 -0.0001105 0.0000007 -0.0002983 31 32 33 34 35 36 1 0.0000356 0.0001567 -0.0000992 -0.0000078 -0.0000271 0.0002083 2 0.0001424 0.0000104 0.0002136 -0.0000393 -0.0004329 -0.0000006 3 -0.0001073 -0.0001162 0.0000111 0.0000363 0.0001056 0.0001214 Max gradient component = 1.588E-003 RMS gradient = 4.174E-004 Gradient time: CPU 51.85 s wall 51850.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:18:31 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:18:33 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:18:34 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.04E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:18:35 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1979581483 1.35E-003 2 -1157.2109551162 2.33E-004 3 -1157.2114335952 6.31E-005 4 -1157.2114734601 1.94E-005 5 -1157.2114754878 4.55E-006 6 -1157.2114756848 1.87E-006 7 -1157.2114756976 4.82E-007 8 -1157.2114757240 9.26E-008 Convergence criterion met --------------------------------------- SCF time: CPU 166.37 s wall 166370.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:21:24 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.924804 2 Cl -0.641182 3 C -0.992017 4 H 0.155098 5 H 0.160769 6 H 0.119450 7 O -0.692040 8 C -0.122928 9 C -0.631305 10 C -0.109829 11 C -0.631486 12 H 0.215307 13 H 0.207850 14 H 0.218049 15 H 0.290911 16 H 0.229595 17 H 0.210619 18 H 0.214250 19 H 0.261137 20 H 0.208412 21 H 0.262475 22 O -0.697411 23 C -0.100549 24 C -0.109515 25 C -0.637857 26 C -0.644306 27 H 0.216841 28 H 0.208194 29 H 0.278942 30 H 0.212046 31 H 0.243103 32 H 0.207456 33 H 0.269546 34 H 0.215639 35 H 0.203147 36 H 0.276785 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.1162 Y -4.1105 Z -8.1172 Tot 9.0994 Quadruole Moments (Debye-Ang) XX -75.9921 XY 1.3857 YY -100.4348 XZ 1.1516 YZ -0.3953 ZZ -116.8089 Traceless Quadrupole Moments (Debye-Ang) QXX 65.2595 QYY -8.0685 QZZ -57.1910 QXY 4.1570 QXZ 3.4547 QYZ -1.1860 Octapole Moments (Debye-Ang^2) XXX -4.0944 XXY -5.2681 XYY 3.2241 YYY -38.2977 XXZ -46.7462 XYZ -0.8853 YYZ -48.0102 XZZ 7.0506 YZZ 13.9622 ZZZ -224.7654 Traceless Octapole Moments (Debye-Ang^2) XXX -117.0389 YYY -308.0333 ZZZ -495.7847 XXY 9.7889 XXZ 257.3720 XYY 29.8212 XYZ -13.2796 XZZ 87.2177 YYZ 238.4127 YZZ 298.2444 Hexadecapole Moments (Debye-Ang^3) XXXX -2475.8949 XXXY -48.4346 XXYY -610.5327 XYYY -0.6630 YYYY -1319.0877 XXXZ -1.0359 XXYZ 2.9594 XYYZ -6.8926 YYYZ 36.8621 XXZZ -640.7821 XYZZ -11.3101 YYZZ -435.1773 XZZZ -21.1502 YZZZ 85.7768 ZZZZ -1613.6971 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3555.0664 XXXY -2367.2847 XXXZ 1199.7722 XXYY 929.1890 XXYZ -1561.5871 XXZZ 2625.8774 XYYY 2648.7298 XYYZ -287.5401 XYZZ -281.4451 XZZZ -912.2321 YYYY -4707.3972 YYYZ -1746.4438 YYZZ 3778.2082 YZZZ 3308.0308 ZZZZ -6404.0855 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:21:25 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:21:27 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0004494 -0.0017671 0.0007200 Cl 2 0.0000508 0.0001808 0.0001551 C 3 -0.0002368 0.0013908 0.0005617 H 4 0.0000394 0.0001195 -0.0001324 H 5 -0.0001438 0.0002347 -0.0001612 H 6 0.0000816 -0.0005585 -0.0000894 O 7 -0.0007291 0.0004921 -0.0007143 C 8 0.0003770 0.0006120 0.0000315 C 9 0.0000556 -0.0000326 0.0000829 C 10 0.0002161 -0.0006430 0.0005396 C 11 -0.0000495 0.0000463 -0.0000981 H 12 -0.0000104 -0.0000391 0.0000271 H 13 -0.0000323 0.0000104 -0.0000140 H 14 -0.0000369 -0.0000782 0.0000285 H 15 0.0000240 -0.0000536 -0.0000437 H 16 0.0000166 0.0000298 0.0001490 H 17 0.0000043 0.0000244 -0.0000363 H 18 -0.0000743 0.0000112 0.0000008 H 19 -0.0000484 0.0000452 -0.0000336 H 20 -0.0000419 -0.0000018 -0.0000588 H 21 -0.0000447 0.0000258 -0.0000994 O 22 0.0004220 -0.0004647 -0.0006756 C 23 0.0004442 0.0000230 0.0004471 C 24 -0.0008551 0.0003520 -0.0000645 C 25 0.0000250 -0.0002992 -0.0002062 C 26 -0.0000165 0.0001632 -0.0000570 H 27 -0.0002397 0.0002249 -0.0001211 H 28 0.0000093 -0.0000232 -0.0000658 H 29 -0.0000105 0.0000797 0.0000374 H 30 0.0001768 0.0001012 -0.0001931 H 31 0.0001161 0.0000900 -0.0001339 H 32 0.0000627 -0.0001809 0.0001339 H 33 -0.0001613 0.0002012 -0.0000556 H 34 -0.0000213 0.0000405 0.0000491 H 35 -0.0000781 -0.0003923 0.0000179 H 36 0.0002596 0.0000356 0.0000724 E(HF) = -1157.2114757 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.4 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0004494 0.0000508 -0.0002368 0.0000394 -0.0001438 0.0000816 2 -0.0017671 0.0001808 0.0013908 0.0001195 0.0002347 -0.0005585 3 0.0007200 0.0001551 0.0005617 -0.0001324 -0.0001612 -0.0000894 7 8 9 10 11 12 1 -0.0007291 0.0003770 0.0000556 0.0002161 -0.0000495 -0.0000104 2 0.0004921 0.0006120 -0.0000326 -0.0006430 0.0000463 -0.0000391 3 -0.0007143 0.0000315 0.0000829 0.0005396 -0.0000981 0.0000271 13 14 15 16 17 18 1 -0.0000323 -0.0000369 0.0000240 0.0000166 0.0000043 -0.0000743 2 0.0000104 -0.0000782 -0.0000536 0.0000298 0.0000244 0.0000112 3 -0.0000140 0.0000285 -0.0000437 0.0001490 -0.0000363 0.0000008 19 20 21 22 23 24 1 -0.0000484 -0.0000419 -0.0000447 0.0004220 0.0004442 -0.0008551 2 0.0000452 -0.0000018 0.0000258 -0.0004647 0.0000230 0.0003520 3 -0.0000336 -0.0000588 -0.0000994 -0.0006756 0.0004471 -0.0000645 25 26 27 28 29 30 1 0.0000250 -0.0000165 -0.0002397 0.0000093 -0.0000105 0.0001768 2 -0.0002992 0.0001632 0.0002249 -0.0000232 0.0000797 0.0001012 3 -0.0002062 -0.0000570 -0.0001211 -0.0000658 0.0000374 -0.0001931 31 32 33 34 35 36 1 0.0001161 0.0000627 -0.0001613 -0.0000213 -0.0000781 0.0002596 2 0.0000900 -0.0001809 0.0002012 0.0000405 -0.0003923 0.0000356 3 -0.0001339 0.0001339 -0.0000556 0.0000491 0.0000179 0.0000724 Max gradient component = 1.767E-003 RMS gradient = 3.362E-004 Gradient time: CPU 51.57 s wall 51570.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:22:18 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:22:19 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:22:21 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.03E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:22:22 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1976928291 1.26E-003 2 -1157.2111363361 2.30E-004 3 -1157.2116121261 6.21E-005 4 -1157.2116521678 1.88E-005 5 -1157.2116541167 5.00E-006 6 -1157.2116543430 1.96E-006 7 -1157.2116543951 5.31E-007 8 -1157.2116544588 9.65E-008 Convergence criterion met --------------------------------------- SCF time: CPU 162.25 s wall 162250.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:25:07 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.923746 2 Cl -0.641018 3 C -0.992286 4 H 0.155093 5 H 0.161106 6 H 0.119050 7 O -0.690506 8 C -0.124527 9 C -0.631952 10 C -0.109876 11 C -0.631629 12 H 0.215612 13 H 0.207383 14 H 0.217826 15 H 0.292478 16 H 0.230798 17 H 0.210719 18 H 0.214330 19 H 0.261026 20 H 0.208649 21 H 0.261326 22 O -0.695514 23 C -0.099957 24 C -0.108625 25 C -0.640199 26 C -0.643421 27 H 0.215100 28 H 0.209057 29 H 0.276882 30 H 0.212415 31 H 0.242651 32 H 0.209369 33 H 0.274585 34 H 0.214102 35 H 0.202909 36 H 0.273299 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0108 Y -3.9923 Z -8.1842 Tot 9.1061 Quadruole Moments (Debye-Ang) XX -75.8448 XY 1.3297 YY -100.5785 XZ 0.9410 YZ -0.1699 ZZ -116.5533 Traceless Quadrupole Moments (Debye-Ang) QXX 65.4421 QYY -8.7589 QZZ -56.6832 QXY 3.9892 QXZ 2.8229 QYZ -0.5096 Octapole Moments (Debye-Ang^2) XXX -5.0816 XXY -4.6610 XYY 2.1385 YYY -35.5181 XXZ -46.5667 XYZ -0.5397 YYZ -49.0332 XZZ 5.9513 YZZ 15.9778 ZZZ -223.9332 Traceless Octapole Moments (Debye-Ang^2) XXX -103.2976 YYY -314.9604 ZZZ -483.2003 XXY 2.6891 XXZ 260.0992 XYY 23.0524 XYZ -8.0954 XZZ 80.2452 YYZ 223.1011 YZZ 312.2713 Hexadecapole Moments (Debye-Ang^3) XXXX -2472.2580 XXXY -52.2296 XXYY -607.6516 XYYY -4.2758 YYYY -1307.0737 XXXZ -5.3499 XXYZ 3.5432 XYYZ -8.9261 YYYZ 37.2551 XXZZ -642.7314 XYZZ -11.8462 YYZZ -437.6168 XZZZ -28.0824 YZZZ 91.1525 ZZZZ -1623.8846 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3562.3412 XXXY -2408.2848 XXXZ 1344.3874 XXYY 983.6804 XXYZ -1604.9415 XXZZ 2578.6607 XYYY 2626.8646 XYYZ -301.8663 XYZZ -218.5798 XZZZ -1042.5211 YYYY -4544.8893 YYYZ -2019.1343 YYZZ 3561.2089 YZZZ 3624.0757 ZZZZ -6139.8697 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:25:07 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:25:10 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0001283 -0.0015559 0.0014403 Cl 2 0.0003170 0.0005114 -0.0000777 C 3 -0.0000538 0.0010056 0.0009286 H 4 0.0000301 0.0000994 -0.0001487 H 5 -0.0002281 0.0003856 -0.0002352 H 6 0.0000557 -0.0004146 -0.0001139 O 7 -0.0002093 0.0010090 -0.0004680 C 8 0.0002682 -0.0006494 0.0002810 C 9 0.0001221 -0.0001797 0.0000083 C 10 -0.0007540 0.0000611 -0.0003873 C 11 -0.0002040 0.0000834 0.0000118 H 12 -0.0000100 0.0000175 0.0000113 H 13 -0.0000014 -0.0000081 0.0000746 H 14 0.0000632 -0.0000543 0.0000177 H 15 -0.0000389 -0.0000513 -0.0000284 H 16 -0.0001274 0.0000168 0.0000671 H 17 0.0000633 -0.0000113 -0.0000344 H 18 -0.0000374 0.0000891 -0.0000155 H 19 -0.0000955 -0.0000152 -0.0001165 H 20 0.0000093 0.0000313 0.0000361 H 21 -0.0000305 -0.0000461 -0.0000389 O 22 0.0003308 -0.0004535 -0.0009090 C 23 0.0006162 0.0001675 -0.0008733 C 24 -0.0001228 -0.0001682 0.0010639 C 25 0.0001729 -0.0001731 -0.0000928 C 26 0.0000427 0.0002742 -0.0000466 H 27 -0.0002765 0.0001332 -0.0000749 H 28 -0.0000150 -0.0000176 0.0000072 H 29 0.0000045 0.0000248 0.0000448 H 30 -0.0000244 0.0001879 -0.0001305 H 31 0.0002151 0.0000483 -0.0001735 H 32 0.0000364 -0.0002380 0.0001961 H 33 -0.0001469 -0.0000717 -0.0001678 H 34 -0.0000491 0.0001382 0.0000915 H 35 -0.0002187 -0.0001940 -0.0000984 H 36 0.0001681 0.0000175 -0.0000489 E(HF) = -1157.2116545 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.6 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001283 0.0003170 -0.0000538 0.0000301 -0.0002281 0.0000557 2 -0.0015559 0.0005114 0.0010056 0.0000994 0.0003856 -0.0004146 3 0.0014403 -0.0000777 0.0009286 -0.0001487 -0.0002352 -0.0001139 7 8 9 10 11 12 1 -0.0002093 0.0002682 0.0001221 -0.0007540 -0.0002040 -0.0000100 2 0.0010090 -0.0006494 -0.0001797 0.0000611 0.0000834 0.0000175 3 -0.0004680 0.0002810 0.0000083 -0.0003873 0.0000118 0.0000113 13 14 15 16 17 18 1 -0.0000014 0.0000632 -0.0000389 -0.0001274 0.0000633 -0.0000374 2 -0.0000081 -0.0000543 -0.0000513 0.0000168 -0.0000113 0.0000891 3 0.0000746 0.0000177 -0.0000284 0.0000671 -0.0000344 -0.0000155 19 20 21 22 23 24 1 -0.0000955 0.0000093 -0.0000305 0.0003308 0.0006162 -0.0001228 2 -0.0000152 0.0000313 -0.0000461 -0.0004535 0.0001675 -0.0001682 3 -0.0001165 0.0000361 -0.0000389 -0.0009090 -0.0008733 0.0010639 25 26 27 28 29 30 1 0.0001729 0.0000427 -0.0002765 -0.0000150 0.0000045 -0.0000244 2 -0.0001731 0.0002742 0.0001332 -0.0000176 0.0000248 0.0001879 3 -0.0000928 -0.0000466 -0.0000749 0.0000072 0.0000448 -0.0001305 31 32 33 34 35 36 1 0.0002151 0.0000364 -0.0001469 -0.0000491 -0.0002187 0.0001681 2 0.0000483 -0.0002380 -0.0000717 0.0001382 -0.0001940 0.0000175 3 -0.0001735 0.0001961 -0.0001678 0.0000915 -0.0000984 -0.0000489 Max gradient component = 1.556E-003 RMS gradient = 3.622E-004 Gradient time: CPU 51.85 s wall 51850.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:26:01 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:26:03 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:26:04 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.02E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:26:05 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1981459981 1.22E-003 2 -1157.2113416172 2.28E-004 3 -1157.2118160785 6.45E-005 4 -1157.2118592537 2.13E-005 5 -1157.2118617468 5.74E-006 6 -1157.2118620264 2.27E-006 7 -1157.2118621048 5.80E-007 8 -1157.2118621453 1.04E-007 9 -1157.2118622690 3.07E-008 Convergence criterion met --------------------------------------- SCF time: CPU 172.46 s wall 172460.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:29:00 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.924321 2 Cl -0.641133 3 C -0.993650 4 H 0.155069 5 H 0.161720 6 H 0.119204 7 O -0.689182 8 C -0.125178 9 C -0.632206 10 C -0.111224 11 C -0.631722 12 H 0.215816 13 H 0.206887 14 H 0.217382 15 H 0.293817 16 H 0.231309 17 H 0.210836 18 H 0.214592 19 H 0.260967 20 H 0.208843 21 H 0.260891 22 O -0.693500 23 C -0.100150 24 C -0.107853 25 C -0.642400 26 C -0.642317 27 H 0.213260 28 H 0.210138 29 H 0.274464 30 H 0.212682 31 H 0.242592 32 H 0.211960 33 H 0.276987 34 H 0.212647 35 H 0.202579 36 H 0.271552 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0015 Y -3.8471 Z -8.2426 Tot 9.0962 Quadruole Moments (Debye-Ang) XX -75.6152 XY 1.1897 YY -100.7420 XZ 1.1347 YZ 0.1919 ZZ -116.4215 Traceless Quadrupole Moments (Debye-Ang) QXX 65.9331 QYY -9.4472 QZZ -56.4859 QXY 3.5690 QXZ 3.4041 QYZ 0.5758 Octapole Moments (Debye-Ang^2) XXX -4.0482 XXY -4.0418 XYY 1.5502 YYY -32.6080 XXZ -46.2806 XYZ -0.4323 YYZ -50.2466 XZZ 6.4851 YZZ 18.1474 ZZZ -223.7594 Traceless Octapole Moments (Debye-Ang^2) XXX -96.6064 YYY -322.5986 ZZZ -473.8117 XXY -5.1196 XXZ 266.6511 XYY 11.2915 XYZ -6.4849 XZZ 85.3149 YYZ 207.1606 YZZ 327.7182 Hexadecapole Moments (Debye-Ang^3) XXXX -2469.4862 XXXY -56.7519 XXYY -604.5854 XYYY -7.7754 YYYY -1291.6350 XXXZ -6.1753 XXYZ 3.3747 XYYZ -9.6207 YYYZ 35.2632 XXZZ -645.5555 XYZZ -13.0212 YYZZ -440.0695 XZZZ -28.6340 YZZZ 94.1271 ZZZZ -1638.2358 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3547.6148 XXXY -2469.2658 XXXZ 1350.9475 XXYY 1017.9533 XXYZ -1635.2248 XXZZ 2529.6616 XYYY 2673.2669 XYYZ -343.7222 XYZZ -204.0012 XZZZ -1007.2254 YYYY -4373.5854 YYYZ -2266.0691 YYZZ 3355.6321 YZZZ 3901.2939 ZZZZ -5885.2937 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:29:01 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:29:03 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0003273 -0.0006188 0.0016911 Cl 2 0.0003163 0.0006528 -0.0002276 C 3 0.0002466 0.0001235 0.0010211 H 4 0.0000003 0.0000418 -0.0001232 H 5 -0.0002851 0.0004672 -0.0002666 H 6 0.0000074 -0.0001128 -0.0001165 O 7 0.0005789 0.0012628 0.0001032 C 8 0.0000296 -0.0019483 0.0005001 C 9 0.0000699 -0.0002341 -0.0001638 C 10 -0.0016151 0.0009167 -0.0015277 C 11 -0.0002781 0.0001274 0.0002137 H 12 0.0000109 0.0001055 0.0000229 H 13 0.0000429 -0.0000577 0.0001337 H 14 0.0001517 -0.0000421 -0.0000062 H 15 -0.0000653 0.0000141 0.0000092 H 16 -0.0002178 -0.0000359 -0.0000418 H 17 0.0001342 -0.0000734 -0.0000261 H 18 0.0000088 0.0001349 -0.0000323 H 19 -0.0001396 -0.0000611 -0.0001400 H 20 0.0000576 0.0000412 0.0001195 H 21 -0.0000122 -0.0001506 0.0000829 O 22 -0.0003063 -0.0001563 -0.0007142 C 23 0.0005416 0.0004350 -0.0019838 C 24 0.0008956 -0.0010099 0.0017831 C 25 0.0002802 0.0002723 0.0001107 C 26 0.0000653 0.0002742 -0.0001002 H 27 -0.0002586 -0.0000081 -0.0000196 H 28 0.0000446 0.0000268 0.0001163 H 29 0.0000109 -0.0001183 0.0000553 H 30 -0.0000794 0.0001754 0.0000310 H 31 0.0002372 -0.0000486 -0.0000916 H 32 0.0000416 -0.0002505 0.0001424 H 33 0.0000984 -0.0002920 -0.0002364 H 34 -0.0001091 0.0000813 0.0000041 H 35 -0.0002010 0.0000205 -0.0001339 H 36 0.0000244 0.0000451 -0.0001888 E(HF) = -1157.2118623 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.9 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0003273 0.0003163 0.0002466 0.0000003 -0.0002851 0.0000074 2 -0.0006188 0.0006528 0.0001235 0.0000418 0.0004672 -0.0001128 3 0.0016911 -0.0002276 0.0010211 -0.0001232 -0.0002666 -0.0001165 7 8 9 10 11 12 1 0.0005789 0.0000296 0.0000699 -0.0016151 -0.0002781 0.0000109 2 0.0012628 -0.0019483 -0.0002341 0.0009167 0.0001274 0.0001055 3 0.0001032 0.0005001 -0.0001638 -0.0015277 0.0002137 0.0000229 13 14 15 16 17 18 1 0.0000429 0.0001517 -0.0000653 -0.0002178 0.0001342 0.0000088 2 -0.0000577 -0.0000421 0.0000141 -0.0000359 -0.0000734 0.0001349 3 0.0001337 -0.0000062 0.0000092 -0.0000418 -0.0000261 -0.0000323 19 20 21 22 23 24 1 -0.0001396 0.0000576 -0.0000122 -0.0003063 0.0005416 0.0008956 2 -0.0000611 0.0000412 -0.0001506 -0.0001563 0.0004350 -0.0010099 3 -0.0001400 0.0001195 0.0000829 -0.0007142 -0.0019838 0.0017831 25 26 27 28 29 30 1 0.0002802 0.0000653 -0.0002586 0.0000446 0.0000109 -0.0000794 2 0.0002723 0.0002742 -0.0000081 0.0000268 -0.0001183 0.0001754 3 0.0001107 -0.0001002 -0.0000196 0.0001163 0.0000553 0.0000310 31 32 33 34 35 36 1 0.0002372 0.0000416 0.0000984 -0.0001091 -0.0002010 0.0000244 2 -0.0000486 -0.0002505 -0.0002920 0.0000813 0.0000205 0.0000451 3 -0.0000916 0.0001424 -0.0002364 0.0000041 -0.0001339 -0.0001888 Max gradient component = 1.984E-003 RMS gradient = 5.143E-004 Gradient time: CPU 52.12 s wall 52120.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:29:55 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:29:56 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:29:57 2004 # ##################################################### Smallest overlap matrix eigenvalue = 1.00E-002 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:29:59 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.1988118033 1.29E-003 2 -1157.2114762977 2.38E-004 3 -1157.2119929596 6.86E-005 4 -1157.2120409167 2.32E-005 5 -1157.2120439382 5.96E-006 6 -1157.2120441996 2.44E-006 7 -1157.2120442761 5.91E-007 8 -1157.2120443692 1.14E-007 9 -1157.2120444281 3.47E-008 Convergence criterion met --------------------------------------- SCF time: CPU 174.39 s wall 174390.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:32:56 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.927659 2 Cl -0.642032 3 C -0.995422 4 H 0.155457 5 H 0.162288 6 H 0.119661 7 O -0.689332 8 C -0.125186 9 C -0.632486 10 C -0.112455 11 C -0.631528 12 H 0.215785 13 H 0.206027 14 H 0.216394 15 H 0.295546 16 H 0.232151 17 H 0.210903 18 H 0.214794 19 H 0.260743 20 H 0.208822 21 H 0.260587 22 O -0.693127 23 C -0.100031 24 C -0.106820 25 C -0.644176 26 C -0.642046 27 H 0.211832 28 H 0.211249 29 H 0.272384 30 H 0.213007 31 H 0.242226 32 H 0.214164 33 H 0.278844 34 H 0.211560 35 H 0.202542 36 H 0.270015 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0087 Y -3.6374 Z -8.2879 Tot 9.0510 Quadruole Moments (Debye-Ang) XX -75.4618 XY 1.0020 YY -100.9503 XZ 1.3715 YZ 0.7053 ZZ -116.2830 Traceless Quadrupole Moments (Debye-Ang) QXX 66.3096 QYY -10.1558 QZZ -56.1539 QXY 3.0059 QXZ 4.1145 QYZ 2.1159 Octapole Moments (Debye-Ang^2) XXX -2.5073 XXY -3.2020 XYY 0.9883 YYY -28.7622 XXZ -45.9272 XYZ -0.3682 YYZ -51.5719 XZZ 7.2619 YZZ 20.8853 ZZZ -223.2792 Traceless Octapole Moments (Debye-Ang^2) XXX -89.2960 YYY -331.7237 ZZZ -462.1834 XXY -14.7928 XXZ 273.4276 XYY -2.4037 XYZ -5.5224 XZZ 91.6997 YYZ 188.7558 YZZ 346.5166 Hexadecapole Moments (Debye-Ang^3) XXXX -2455.4340 XXXY -60.4924 XXYY -599.7049 XYYY -10.7498 YYYY -1276.9434 XXXZ -5.8935 XXYZ 3.8776 XYYZ -9.8480 YYYZ 35.1114 XXZZ -646.1063 XYZZ -14.1244 YYZZ -442.7392 XZZZ -27.4720 YZZZ 99.5790 ZZZZ -1648.7575 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3532.6195 XXXY -2510.2029 XXXZ 1325.7923 XXYY 1065.7677 XXYZ -1662.6901 XXZZ 2466.8518 XYYY 2712.7688 XYYZ -385.8364 XYZZ -202.5659 XZZZ -939.9559 YYYY -4158.3014 YYYZ -2522.8039 YYZZ 3092.5337 YZZZ 4185.4939 ZZZZ -5559.3855 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:32:56 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:32:58 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0005661 0.0005885 0.0013977 Cl 2 0.0002740 0.0004930 -0.0002849 C 3 0.0005081 -0.0006884 0.0006993 H 4 -0.0000346 -0.0000335 -0.0000419 H 5 -0.0002936 0.0004234 -0.0002037 H 6 -0.0000419 0.0001401 -0.0000772 O 7 0.0009922 0.0010094 0.0006407 C 8 -0.0000999 -0.0022895 0.0004097 C 9 -0.0000482 -0.0001439 -0.0002936 C 10 -0.0017344 0.0012920 -0.0018936 C 11 -0.0002661 0.0000903 0.0002683 H 12 0.0000333 0.0001312 0.0000240 H 13 0.0000689 -0.0001161 0.0001377 H 14 0.0001582 -0.0000339 -0.0000092 H 15 -0.0000844 0.0001502 0.0000578 H 16 -0.0001629 -0.0000562 -0.0000425 H 17 0.0001188 -0.0000970 -0.0000034 H 18 0.0000503 0.0001110 -0.0000518 H 19 -0.0000847 -0.0000904 -0.0001438 H 20 0.0000573 0.0000402 0.0001654 H 21 0.0000205 -0.0001990 0.0001403 O 22 -0.0008618 -0.0002519 -0.0005009 C 23 0.0003881 0.0008407 -0.0019543 C 24 0.0014212 -0.0015652 0.0013090 C 25 0.0002322 0.0003561 0.0001963 C 26 0.0002161 0.0002042 -0.0001932 H 27 -0.0002484 -0.0000153 -0.0001269 H 28 0.0000379 0.0000512 0.0001798 H 29 -0.0000185 -0.0002531 0.0000262 H 30 -0.0000190 0.0000274 0.0002612 H 31 0.0001128 -0.0000774 0.0000671 H 32 -0.0000300 -0.0002351 0.0002013 H 33 0.0001124 -0.0001055 -0.0001048 H 34 -0.0001320 -0.0000407 -0.0001118 H 35 -0.0001122 0.0001784 0.0000115 H 36 0.0000361 0.0001647 -0.0001556 E(HF) = -1157.2120444 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0005661 0.0002740 0.0005081 -0.0000346 -0.0002936 -0.0000419 2 0.0005885 0.0004930 -0.0006884 -0.0000335 0.0004234 0.0001401 3 0.0013977 -0.0002849 0.0006993 -0.0000419 -0.0002037 -0.0000772 7 8 9 10 11 12 1 0.0009922 -0.0000999 -0.0000482 -0.0017344 -0.0002661 0.0000333 2 0.0010094 -0.0022895 -0.0001439 0.0012920 0.0000903 0.0001312 3 0.0006407 0.0004097 -0.0002936 -0.0018936 0.0002683 0.0000240 13 14 15 16 17 18 1 0.0000689 0.0001582 -0.0000844 -0.0001629 0.0001188 0.0000503 2 -0.0001161 -0.0000339 0.0001502 -0.0000562 -0.0000970 0.0001110 3 0.0001377 -0.0000092 0.0000578 -0.0000425 -0.0000034 -0.0000518 19 20 21 22 23 24 1 -0.0000847 0.0000573 0.0000205 -0.0008618 0.0003881 0.0014212 2 -0.0000904 0.0000402 -0.0001990 -0.0002519 0.0008407 -0.0015652 3 -0.0001438 0.0001654 0.0001403 -0.0005009 -0.0019543 0.0013090 25 26 27 28 29 30 1 0.0002322 0.0002161 -0.0002484 0.0000379 -0.0000185 -0.0000190 2 0.0003561 0.0002042 -0.0000153 0.0000512 -0.0002531 0.0000274 3 0.0001963 -0.0001932 -0.0001269 0.0001798 0.0000262 0.0002612 31 32 33 34 35 36 1 0.0001128 -0.0000300 0.0001124 -0.0001320 -0.0001122 0.0000361 2 -0.0000774 -0.0002351 -0.0001055 -0.0000407 0.0001784 0.0001647 3 0.0000671 0.0002013 -0.0001048 -0.0001118 0.0000115 -0.0001556 Max gradient component = 2.290E-003 RMS gradient = 5.615E-004 Gradient time: CPU 51.69 s wall 51690.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:33:50 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:33:52 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:33:53 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.86E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:33:55 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2061701606 1.11E-003 2 -1157.2117843844 1.86E-004 3 -1157.2120985056 6.07E-005 4 -1157.2121332165 2.54E-005 5 -1157.2121365394 5.62E-006 6 -1157.2121367986 2.28E-006 7 -1157.2121368984 4.96E-007 8 -1157.2121369667 1.07E-007 9 -1157.2121370090 3.44E-008 Convergence criterion met --------------------------------------- SCF time: CPU 181.85 s wall 181850.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:36:59 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.931695 2 Cl -0.643340 3 C -0.997244 4 H 0.155929 5 H 0.162718 6 H 0.120572 7 O -0.691118 8 C -0.123590 9 C -0.632030 10 C -0.114090 11 C -0.631363 12 H 0.215633 13 H 0.205360 14 H 0.215556 15 H 0.296349 16 H 0.231923 17 H 0.210990 18 H 0.215035 19 H 0.260799 20 H 0.208608 21 H 0.261462 22 O -0.694510 23 C -0.100454 24 C -0.106340 25 C -0.644018 26 C -0.641496 27 H 0.211654 28 H 0.211419 29 H 0.270473 30 H 0.213221 31 H 0.242242 32 H 0.216479 33 H 0.275814 34 H 0.211388 35 H 0.202466 36 H 0.271809 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.1215 Y -3.4609 Z -8.3087 Tot 9.0015 Quadruole Moments (Debye-Ang) XX -75.3382 XY 0.7548 YY -101.1489 XZ 1.9912 YZ 1.2649 ZZ -116.3224 Traceless Quadrupole Moments (Debye-Ang) QXX 66.7950 QYY -10.6372 QZZ -56.1578 QXY 2.2644 QXZ 5.9736 QYZ 3.7948 Octapole Moments (Debye-Ang^2) XXX 0.6770 XXY -2.3834 XYY 1.1047 YYY -25.5761 XXZ -45.4305 XYZ -0.7013 YYZ -52.7657 XZZ 9.6349 YZZ 23.1646 ZZZ -223.3290 Traceless Octapole Moments (Debye-Ang^2) XXX -92.5936 YYY -340.4867 ZZZ -456.2080 XXY -21.3665 XXZ 283.1176 XYY -17.6798 XYZ -10.5196 XZZ 110.2734 YYZ 173.0904 YZZ 361.8532 Hexadecapole Moments (Debye-Ang^3) XXXX -2444.9605 XXXY -64.1045 XXYY -596.0736 XYYY -13.8008 YYYY -1262.9405 XXXZ -1.2989 XXYZ 3.2372 XYYZ -8.3243 YYYZ 31.8907 XXZZ -646.8495 XYZZ -16.3261 YYZZ -444.5127 XZZZ -19.6767 YZZZ 100.9005 ZZZZ -1657.3622 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3472.5390 XXXY -2490.5598 XXXZ 1182.1125 XXYY 1063.0215 XXYZ -1687.0155 XXZZ 2409.5175 XYYY 2791.3295 XYYZ -434.5573 XYZZ -300.7698 XZZZ -747.5553 YYYY -3952.5541 YYYZ -2732.2281 YYZZ 2889.5325 YZZZ 4419.2437 ZZZZ -5299.0500 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:37:00 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:37:02 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0006156 0.0017819 0.0004200 Cl 2 -0.0002219 0.0000212 -0.0000921 C 3 0.0005663 -0.0012176 0.0000116 H 4 -0.0000990 -0.0002009 0.0000851 H 5 -0.0001586 0.0002059 -0.0000595 H 6 -0.0000627 0.0003353 0.0000436 O 7 0.0006738 0.0001927 0.0007625 C 8 -0.0002271 -0.0014376 0.0001196 C 9 0.0000824 -0.0000727 -0.0001141 C 10 -0.0009508 0.0009768 -0.0012659 C 11 -0.0001036 0.0000242 0.0001467 H 12 0.0000038 0.0000598 0.0000218 H 13 0.0000216 -0.0000339 0.0000765 H 14 0.0000681 0.0000598 0.0000109 H 15 0.0000558 0.0000476 -0.0000415 H 16 -0.0001149 -0.0000157 -0.0000826 H 17 0.0000351 -0.0000552 0.0000222 H 18 0.0000949 0.0000449 -0.0000219 H 19 -0.0000238 -0.0000786 -0.0000357 H 20 0.0000479 -0.0000016 0.0000840 H 21 0.0000292 -0.0000921 0.0001092 O 22 -0.0005201 0.0000429 0.0000504 C 23 -0.0003665 0.0003418 -0.0012342 C 24 0.0010437 -0.0008948 0.0007624 C 25 0.0001586 0.0001314 0.0001788 C 26 0.0001987 -0.0000167 0.0002294 H 27 0.0003407 -0.0001609 0.0002802 H 28 -0.0000416 0.0000653 0.0001609 H 29 -0.0001063 -0.0001274 -0.0001249 H 30 -0.0000630 -0.0000495 0.0002674 H 31 0.0000541 -0.0000590 0.0000469 H 32 0.0000407 0.0002025 -0.0004148 H 33 0.0001740 -0.0002017 -0.0002147 H 34 0.0000697 -0.0000266 -0.0001289 H 35 -0.0000123 0.0002721 -0.0000135 H 36 -0.0000711 -0.0000636 -0.0000458 E(HF) = -1157.2121370 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0006156 -0.0002219 0.0005663 -0.0000990 -0.0001586 -0.0000627 2 0.0017819 0.0000212 -0.0012176 -0.0002009 0.0002059 0.0003353 3 0.0004200 -0.0000921 0.0000116 0.0000851 -0.0000595 0.0000436 7 8 9 10 11 12 1 0.0006738 -0.0002271 0.0000824 -0.0009508 -0.0001036 0.0000038 2 0.0001927 -0.0014376 -0.0000727 0.0009768 0.0000242 0.0000598 3 0.0007625 0.0001196 -0.0001141 -0.0012659 0.0001467 0.0000218 13 14 15 16 17 18 1 0.0000216 0.0000681 0.0000558 -0.0001149 0.0000351 0.0000949 2 -0.0000339 0.0000598 0.0000476 -0.0000157 -0.0000552 0.0000449 3 0.0000765 0.0000109 -0.0000415 -0.0000826 0.0000222 -0.0000219 19 20 21 22 23 24 1 -0.0000238 0.0000479 0.0000292 -0.0005201 -0.0003665 0.0010437 2 -0.0000786 -0.0000016 -0.0000921 0.0000429 0.0003418 -0.0008948 3 -0.0000357 0.0000840 0.0001092 0.0000504 -0.0012342 0.0007624 25 26 27 28 29 30 1 0.0001586 0.0001987 0.0003407 -0.0000416 -0.0001063 -0.0000630 2 0.0001314 -0.0000167 -0.0001609 0.0000653 -0.0001274 -0.0000495 3 0.0001788 0.0002294 0.0002802 0.0001609 -0.0001249 0.0002674 31 32 33 34 35 36 1 0.0000541 0.0000407 0.0001740 0.0000697 -0.0000123 -0.0000711 2 -0.0000590 0.0002025 -0.0002017 -0.0000266 0.0002721 -0.0000636 3 0.0000469 -0.0004148 -0.0002147 -0.0001289 -0.0000135 -0.0000458 Max gradient component = 1.782E-003 RMS gradient = 4.102E-004 Gradient time: CPU 52.07 s wall 52070.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:37:54 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:37:55 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:37:57 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.74E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:37:58 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2101578467 7.63E-004 2 -1157.2120211871 1.29E-004 3 -1157.2121707999 3.48E-005 4 -1157.2121836181 9.13E-006 5 -1157.2121840547 2.56E-006 6 -1157.2121840791 8.98E-007 7 -1157.2121841358 2.52E-007 8 -1157.2121843045 5.06E-008 Convergence criterion met --------------------------------------- SCF time: CPU 157.31 s wall 157310.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:40:38 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933985 2 Cl -0.643808 3 C -0.996992 4 H 0.156336 5 H 0.162434 6 H 0.120444 7 O -0.692531 8 C -0.123466 9 C -0.632071 10 C -0.113356 11 C -0.631180 12 H 0.215536 E 13 H 0.204789 14 H 0.214978 15 H 0.297177 16 H 0.232813 17 H 0.210971 18 H 0.214856 19 H 0.260696 20 H 0.208412 21 H 0.260994 22 O -0.696109 23 C -0.099227 24 C -0.105261 25 C -0.645296 26 C -0.641948 27 H 0.211381 28 H 0.211716 29 H 0.270101 30 H 0.213441 31 H 0.241347 32 H 0.216491 33 H 0.278939 34 H 0.211135 35 H 0.202637 36 H 0.269636 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0731 Y -3.3501 Z -8.3207 Tot 8.9701 Quadruole Moments (Debye-Ang) XX -75.3912 XY 0.7171 YY -101.2839 XZ 1.8158 YZ 1.4927 ZZ -116.1357 Traceless Quadrupole Moments (Debye-Ang) QXX 66.6371 QYY -11.0408 QZZ -55.5963 QXY 2.1513 QXZ 5.4474 QYZ 4.4782 Octapole Moments (Debye-Ang^2) XXX 0.1597 XXY -1.9039 XYY 0.4079 YYY -23.2013 XXZ -45.2575 XYZ -0.5089 YYZ -53.3108 XZZ 8.9679 YZZ 24.6050 ZZZ -222.3147 Traceless Octapole Moments (Debye-Ang^2) XXX -83.4245 YYY -343.5170 ZZZ -446.7733 XXY -27.0584 XXZ 283.7868 XYY -22.4877 XYZ -7.6339 XZZ 105.9122 YYZ 162.9865 YZZ 370.5754 Hexadecapole Moments (Debye-Ang^3) XXXX -2426.6663 XXXY -64.7474 XXYY -592.3348 XYYY -14.7808 YYYY -1260.8277 XXXZ -3.4454 XXYZ 4.6634 XYYZ -9.2229 YYYZ 35.4556 XXZZ -644.2115 XYZZ -16.2476 YYZZ -446.7182 XZZZ -22.9230 YZZZ 106.8783 ZZZZ -1658.0324 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3519.3289 XXXY -2488.5644 XXXZ 1239.8384 XXYY 1115.0819 XXYZ -1702.1251 XXZZ 2404.2470 XYYY 2757.9281 XYYZ -434.5380 XYZZ -269.3637 XZZZ -805.3004 YYYY -3806.1451 YYYZ -2852.5210 YYZZ 2691.0632 YZZZ 4554.6462 ZZZZ -5095.3102 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:40:39 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:40:41 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0004128 0.0015703 0.0002914 Cl 2 0.0000490 -0.0000499 -0.0000567 C 3 0.0004441 -0.0008387 -0.0002185 H 4 -0.0001062 -0.0002458 0.0001331 H 5 -0.0000892 0.0000904 -0.0000237 H 6 -0.0000497 0.0002453 0.0000529 O 7 0.0001286 -0.0001156 0.0004441 C 8 -0.0000551 -0.0004958 -0.0000069 C 9 -0.0000046 0.0000300 -0.0001260 C 10 -0.0002815 0.0003092 -0.0005375 C 11 -0.0000231 0.0000032 0.0000457 H 12 -0.0000017 0.0000275 0.0000121 H 13 0.0000266 -0.0000292 -0.0000069 H 14 0.0000137 0.0000123 0.0000057 H 15 0.0000582 0.0000794 -0.0000009 H 16 -0.0000606 -0.0000081 0.0000436 H 17 0.0000009 -0.0000231 0.0000286 H 18 0.0000517 -0.0000065 -0.0000194 H 19 -0.0000092 -0.0000223 0.0000006 H 20 0.0000197 0.0000051 0.0000029 H 21 0.0000354 -0.0000287 0.0000458 O 22 -0.0001088 -0.0006226 -0.0000139 C 23 0.0000313 0.0005809 -0.0000870 C 24 0.0004469 -0.0005771 -0.0001705 C 25 -0.0000066 0.0001229 -0.0000166 C 26 0.0000527 0.0000149 -0.0001597 H 27 -0.0000656 -0.0000654 -0.0001475 H 28 0.0000189 0.0000186 0.0000137 H 29 0.0000173 -0.0000725 0.0000037 H 30 0.0000403 -0.0001179 0.0002109 H 31 -0.0000218 0.0000575 0.0000653 H 32 -0.0001082 -0.0000119 0.0001572 H 33 -0.0000391 0.0000801 0.0000739 H 34 -0.0000649 -0.0000263 -0.0000524 H 35 0.0000301 0.0000059 0.0000157 H 36 0.0000433 0.0001039 -0.0000027 E(HF) = -1157.2121843 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004128 0.0000490 0.0004441 -0.0001062 -0.0000892 -0.0000497 2 0.0015703 -0.0000499 -0.0008387 -0.0002458 0.0000904 0.0002453 3 0.0002914 -0.0000567 -0.0002185 0.0001331 -0.0000237 0.0000529 7 8 9 10 11 12 1 0.0001286 -0.0000551 -0.0000046 -0.0002815 -0.0000231 -0.0000017 2 -0.0001156 -0.0004958 0.0000300 0.0003092 0.0000032 0.0000275 3 0.0004441 -0.0000069 -0.0001260 -0.0005375 0.0000457 0.0000121 13 14 15 16 17 18 1 0.0000266 0.0000137 0.0000582 -0.0000606 0.0000009 0.0000517 2 -0.0000292 0.0000123 0.0000794 -0.0000081 -0.0000231 -0.0000065 3 -0.0000069 0.0000057 -0.0000009 0.0000436 0.0000286 -0.0000194 19 20 21 22 23 24 1 -0.0000092 0.0000197 0.0000354 -0.0001088 0.0000313 0.0004469 2 -0.0000223 0.0000051 -0.0000287 -0.0006226 0.0005809 -0.0005771 3 0.0000006 0.0000029 0.0000458 -0.0000139 -0.0000870 -0.0001705 25 26 27 28 29 30 1 -0.0000066 0.0000527 -0.0000656 0.0000189 0.0000173 0.0000403 2 0.0001229 0.0000149 -0.0000654 0.0000186 -0.0000725 -0.0001179 3 -0.0000166 -0.0001597 -0.0001475 0.0000137 0.0000037 0.0002109 31 32 33 34 35 36 1 -0.0000218 -0.0001082 -0.0000391 -0.0000649 0.0000301 0.0000433 2 0.0000575 -0.0000119 0.0000801 -0.0000263 0.0000059 0.0001039 3 0.0000653 0.0001572 0.0000739 -0.0000524 0.0000157 -0.0000027 Max gradient component = 1.570E-003 RMS gradient = 2.427E-004 Gradient time: CPU 52.02 s wall 52020.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:41:32 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:41:34 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:41:35 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.78E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:41:36 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2098987216 5.46E-004 2 -1157.2121039732 1.03E-004 3 -1157.2122000188 2.81E-005 4 -1157.2122081943 8.10E-006 5 -1157.2122085669 2.02E-006 6 -1157.2122086085 7.99E-007 7 -1157.2122084954 2.41E-007 8 -1157.2122085945 4.32E-008 Convergence criterion met --------------------------------------- SCF time: CPU 153.58 s wall 153580.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:44:13 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933022 2 Cl -0.643718 3 C -0.996056 4 H 0.156198 5 H 0.162051 6 H 0.120209 7 O -0.692973 8 C -0.123307 9 C -0.631589 10 C -0.112680 11 C -0.631451 12 H 0.215492 13 H 0.205091 14 H 0.215178 15 H 0.296689 16 H 0.232287 17 H 0.210962 18 H 0.214785 19 H 0.260892 20 H 0.208300 21 H 0.261235 22 O -0.696958 23 C -0.099142 24 C -0.106087 25 C -0.644087 26 C -0.641927 27 H 0.211839 28 H 0.211001 29 H 0.271315 30 H 0.213390 31 H 0.241518 32 H 0.215435 33 H 0.277841 34 H 0.211548 35 H 0.202666 36 H 0.271030 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0740 Y -3.4150 Z -8.2933 Tot 8.9692 Quadruole Moments (Debye-Ang) XX -75.4421 XY 0.7628 YY -101.2117 XZ 1.7572 YZ 1.3612 ZZ -116.1430 Traceless Quadrupole Moments (Debye-Ang) QXX 66.4705 QYY -10.8383 QZZ -55.6322 QXY 2.2883 QXZ 5.2717 QYZ 4.0836 Octapole Moments (Debye-Ang^2) XXX -0.3911 XXY -2.1335 XYY 0.6045 YYY -24.2143 XXZ -45.2582 XYZ -0.5422 YYZ -52.7742 XZZ 8.8341 YZZ 23.8567 ZZZ -222.0257 Traceless Octapole Moments (Debye-Ang^2) XXX -87.2947 YYY -340.7941 ZZZ -449.8628 XXY -24.5299 XXZ 281.3012 XYY -18.0748 XYZ -8.1330 XZZ 105.3696 YYZ 168.5616 YZZ 365.3240 Hexadecapole Moments (Debye-Ang^3) XXXX -2430.8974 XXXY -63.4908 XXYY -593.7745 XYYY -14.0095 YYYY -1266.6334 XXXZ -3.2144 XXYZ 4.7258 XYYZ -9.0260 YYYZ 36.4851 XXZZ -643.4869 XYZZ -15.9947 YYZZ -445.6014 XZZZ -22.8285 YZZZ 106.3262 ZZZZ -1651.3507 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3541.4016 XXXY -2459.2573 XXXZ 1240.5883 XXYY 1122.3781 XXYZ -1711.9581 XXZZ 2419.0235 XYYY 2736.2785 XYYZ -421.6949 XYZZ -277.0212 XZZZ -818.8933 YYYY -3887.1367 YYYZ -2793.5528 YYZZ 2764.7585 YZZZ 4505.5109 ZZZZ -5183.7821 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:44:13 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:44:15 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0001788 0.0008646 0.0002675 Cl 2 0.0000629 -0.0000470 0.0000135 C 3 0.0002372 -0.0003231 -0.0001837 H 4 -0.0000727 -0.0002127 0.0000993 H 5 -0.0000408 0.0000540 -0.0000137 H 6 -0.0000204 0.0001109 0.0000285 O 7 -0.0000854 -0.0001571 0.0000920 C 8 0.0000235 0.0000437 -0.0001156 C 9 -0.0000411 0.0000063 -0.0000397 C 10 0.0000239 0.0000173 -0.0000166 C 11 -0.0000295 -0.0000245 -0.0000269 H 12 -0.0000034 0.0000059 -0.0000129 H 13 0.0000123 -0.0000348 -0.0000061 H 14 -0.0000017 -0.0000627 0.0000114 H 15 0.0000033 0.0000547 0.0000678 H 16 -0.0000091 -0.0000146 0.0000211 H 17 -0.0000119 -0.0000002 0.0000172 H 18 -0.0000028 -0.0000069 0.0000030 H 19 -0.0000027 0.0000075 -0.0000180 H 20 0.0000014 0.0000244 -0.0000098 H 21 0.0000100 -0.0000020 -0.0000031 O 22 0.0001900 -0.0003901 -0.0000141 C 23 0.0000548 0.0001333 0.0000958 C 24 -0.0000518 -0.0001257 -0.0003096 C 25 -0.0000480 -0.0000294 -0.0000326 C 26 0.0000233 -0.0000003 -0.0000053 H 27 -0.0000458 0.0000343 -0.0000218 H 28 0.0000030 -0.0000260 0.0000008 H 29 0.0000141 -0.0000016 -0.0000320 H 30 0.0000757 0.0000014 0.0000124 H 31 0.0000128 0.0000455 0.0000219 H 32 -0.0000500 -0.0000108 0.0000049 H 33 -0.0000828 0.0000813 0.0000560 H 34 -0.0000107 0.0000199 -0.0000113 H 35 -0.0000135 -0.0000658 0.0000721 H 36 0.0000546 0.0000301 -0.0000126 E(HF) = -1157.2122086 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.7 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001788 0.0000629 0.0002372 -0.0000727 -0.0000408 -0.0000204 2 0.0008646 -0.0000470 -0.0003231 -0.0002127 0.0000540 0.0001109 3 0.0002675 0.0000135 -0.0001837 0.0000993 -0.0000137 0.0000285 7 8 9 10 11 12 1 -0.0000854 0.0000235 -0.0000411 0.0000239 -0.0000295 -0.0000034 2 -0.0001571 0.0000437 0.0000063 0.0000173 -0.0000245 0.0000059 3 0.0000920 -0.0001156 -0.0000397 -0.0000166 -0.0000269 -0.0000129 13 14 15 16 17 18 1 0.0000123 -0.0000017 0.0000033 -0.0000091 -0.0000119 -0.0000028 2 -0.0000348 -0.0000627 0.0000547 -0.0000146 -0.0000002 -0.0000069 3 -0.0000061 0.0000114 0.0000678 0.0000211 0.0000172 0.0000030 19 20 21 22 23 24 1 -0.0000027 0.0000014 0.0000100 0.0001900 0.0000548 -0.0000518 2 0.0000075 0.0000244 -0.0000020 -0.0003901 0.0001333 -0.0001257 3 -0.0000180 -0.0000098 -0.0000031 -0.0000141 0.0000958 -0.0003096 25 26 27 28 29 30 1 -0.0000480 0.0000233 -0.0000458 0.0000030 0.0000141 0.0000757 2 -0.0000294 -0.0000003 0.0000343 -0.0000260 -0.0000016 0.0000014 3 -0.0000326 -0.0000053 -0.0000218 0.0000008 -0.0000320 0.0000124 31 32 33 34 35 36 1 0.0000128 -0.0000500 -0.0000828 -0.0000107 -0.0000135 0.0000546 2 0.0000455 -0.0000108 0.0000813 0.0000199 -0.0000658 0.0000301 3 0.0000219 0.0000049 0.0000560 -0.0000113 0.0000721 -0.0000126 Max gradient component = 8.646E-004 RMS gradient = 1.215E-004 Gradient time: CPU 52.23 s wall 52230.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:45:07 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:45:08 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:45:09 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.78E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:45:11 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2120550842 1.99E-004 2 -1157.2122092614 3.00E-005 3 -1157.2122177843 1.02E-005 4 -1157.2122188638 3.93E-006 5 -1157.2122189368 1.01E-006 6 -1157.2122189620 3.60E-007 7 -1157.2122190042 8.31E-008 Convergence criterion met --------------------------------------- SCF time: CPU 135.99 s wall 135990.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:47:30 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.932860 2 Cl -0.643627 3 C -0.995677 4 H 0.155996 5 H 0.161922 6 H 0.120123 7 O -0.693300 8 C -0.123277 9 C -0.631368 10 C -0.112601 11 C -0.631579 12 H 0.215516 13 H 0.205008 14 H 0.215110 15 H 0.296840 16 H 0.232272 17 H 0.210963 18 H 0.214813 19 H 0.261141 20 H 0.208259 21 H 0.261196 22 O -0.697281 23 C -0.099019 24 C -0.106036 25 C -0.644090 26 C -0.641750 27 H 0.211754 28 H 0.210990 29 H 0.271123 30 H 0.213458 31 H 0.241448 32 H 0.215721 33 H 0.277149 34 H 0.211719 35 H 0.202579 36 H 0.271645 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0938 Y -3.3920 Z -8.3012 Tot 8.9680 Quadruole Moments (Debye-Ang) XX -75.3890 XY 0.7365 YY -101.2662 XZ 1.8792 YZ 1.4420 ZZ -116.1218 Traceless Quadrupole Moments (Debye-Ang) QXX 66.6100 QYY -11.0215 QZZ -55.5885 QXY 2.2094 QXZ 5.6377 QYZ 4.3261 Octapole Moments (Debye-Ang^2) XXX 0.1584 XXY -1.9548 XYY 0.5970 YYY -23.4715 XXZ -45.1157 XYZ -0.6001 YYZ -53.0527 XZZ 9.2684 YZZ 24.3036 ZZZ -221.8503 Traceless Octapole Moments (Debye-Ang^2) XXX -87.8377 YYY -341.9681 ZZZ -447.5862 XXY -25.9546 XXZ 283.3203 XYY -21.1169 XYZ -9.0019 XZZ 108.9546 YYZ 164.2659 YZZ 367.9227 Hexadecapole Moments (Debye-Ang^3) XXXX -2430.0007 XXXY -64.2408 XXYY -593.5178 XYYY -14.7187 YYYY -1264.9247 XXXZ -2.6157 XXYZ 4.6361 XYYZ -8.8672 YYYZ 36.0424 XXZZ -643.7302 XYZZ -16.4862 YYZZ -446.3099 XZZZ -21.8397 YZZZ 106.7852 ZZZZ -1652.7722 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3531.0081 XXXY -2450.2309 XXXZ 1224.8733 XXYY 1116.2077 XXYZ -1713.3879 XXZZ 2414.8005 XYYY 2749.5947 XYYZ -431.2211 XYZZ -299.3639 XZZZ -793.6523 YYYY -3822.7027 YYYZ -2816.0776 YYZZ 2706.4950 YZZZ 4529.4655 ZZZZ -5121.2955 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:47:30 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:47:32 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0001451 0.0005803 0.0002075 Cl 2 -0.0000275 -0.0000407 0.0000345 C 3 0.0001812 -0.0001682 -0.0001958 H 4 -0.0000663 -0.0002059 0.0000880 H 5 -0.0000130 0.0000235 -0.0000016 H 6 -0.0000189 0.0000974 0.0000375 O 7 -0.0002081 -0.0001726 -0.0000619 C 8 -0.0000290 0.0001905 -0.0000890 C 9 0.0000353 -0.0000098 0.0000496 C 10 0.0001264 -0.0000978 0.0000948 C 11 0.0000048 -0.0000140 -0.0000326 H 12 -0.0000145 -0.0000118 -0.0000013 H 13 -0.0000105 0.0000126 0.0000004 H 14 -0.0000169 -0.0000247 0.0000137 H 15 0.0000419 -0.0000233 0.0000083 H 16 0.0000129 0.0000008 -0.0000260 H 17 -0.0000066 0.0000075 0.0000017 H 18 -0.0000069 -0.0000012 0.0000142 H 19 -0.0000232 0.0000191 0.0000104 H 20 -0.0000141 0.0000117 -0.0000227 H 21 0.0000085 0.0000099 0.0000029 O 22 0.0003621 -0.0003348 -0.0002114 C 23 0.0000086 -0.0000604 0.0000833 C 24 -0.0001529 0.0003120 0.0001142 C 25 0.0000339 -0.0000478 -0.0000106 C 26 -0.0000545 0.0000157 0.0000421 H 27 -0.0000137 -0.0000064 -0.0000024 H 28 -0.0000086 -0.0000325 -0.0000200 H 29 0.0000331 0.0000623 0.0000216 H 30 -0.0000358 0.0000269 -0.0000459 H 31 0.0000291 0.0000341 -0.0000528 H 32 -0.0000204 -0.0000320 -0.0000182 H 33 -0.0000017 -0.0000776 -0.0000584 H 34 0.0000460 0.0000339 0.0000428 H 35 -0.0000313 -0.0000202 -0.0000321 H 36 -0.0000044 -0.0000565 0.0000150 E(HF) = -1157.2122190 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:50.4 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001451 -0.0000275 0.0001812 -0.0000663 -0.0000130 -0.0000189 2 0.0005803 -0.0000407 -0.0001682 -0.0002059 0.0000235 0.0000974 3 0.0002075 0.0000345 -0.0001958 0.0000880 -0.0000016 0.0000375 7 8 9 10 11 12 1 -0.0002081 -0.0000290 0.0000353 0.0001264 0.0000048 -0.0000145 2 -0.0001726 0.0001905 -0.0000098 -0.0000978 -0.0000140 -0.0000118 3 -0.0000619 -0.0000890 0.0000496 0.0000948 -0.0000326 -0.0000013 13 14 15 16 17 18 1 -0.0000105 -0.0000169 0.0000419 0.0000129 -0.0000066 -0.0000069 2 0.0000126 -0.0000247 -0.0000233 0.0000008 0.0000075 -0.0000012 3 0.0000004 0.0000137 0.0000083 -0.0000260 0.0000017 0.0000142 19 20 21 22 23 24 1 -0.0000232 -0.0000141 0.0000085 0.0003621 0.0000086 -0.0001529 2 0.0000191 0.0000117 0.0000099 -0.0003348 -0.0000604 0.0003120 3 0.0000104 -0.0000227 0.0000029 -0.0002114 0.0000833 0.0001142 25 26 27 28 29 30 1 0.0000339 -0.0000545 -0.0000137 -0.0000086 0.0000331 -0.0000358 2 -0.0000478 0.0000157 -0.0000064 -0.0000325 0.0000623 0.0000269 3 -0.0000106 0.0000421 -0.0000024 -0.0000200 0.0000216 -0.0000459 31 32 33 34 35 36 1 0.0000291 -0.0000204 -0.0000017 0.0000460 -0.0000313 -0.0000044 2 0.0000341 -0.0000320 -0.0000776 0.0000339 -0.0000202 -0.0000565 3 -0.0000528 -0.0000182 -0.0000584 0.0000428 -0.0000321 0.0000150 Max gradient component = 5.803E-004 RMS gradient = 1.062E-004 Gradient time: CPU 51.90 s wall 51900.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:48:24 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:48:25 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:48:27 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.76E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:48:28 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2120270914 2.23E-004 2 -1157.2122112355 3.57E-005 3 -1157.2122231997 1.11E-005 4 -1157.2122245394 3.51E-006 5 -1157.2122245729 1.01E-006 6 -1157.2122246339 3.47E-007 7 -1157.2122246754 9.22E-008 Convergence criterion met --------------------------------------- SCF time: CPU 155.28 s wall 155280.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:51:06 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933200 2 Cl -0.643701 3 C -0.995221 4 H 0.155786 5 H 0.161763 6 H 0.119939 7 O -0.693584 8 C -0.123381 9 C -0.631208 10 C -0.112534 11 C -0.631736 12 H 0.215520 13 H 0.204887 14 H 0.214893 15 H 0.297146 16 H 0.232462 17 H 0.210975 18 H 0.214816 19 H 0.261416 20 H 0.208211 21 H 0.261122 22 O -0.697555 23 C -0.098968 24 C -0.106310 25 C -0.643992 26 C -0.641813 27 H 0.211750 28 H 0.210997 29 H 0.271049 30 H 0.213529 31 H 0.241285 32 H 0.215869 33 H 0.276935 34 H 0.211790 35 H 0.202689 36 H 0.271972 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.1037 Y -3.3535 Z -8.3084 Tot 8.9602 Quadruole Moments (Debye-Ang) XX -75.3280 XY 0.7075 YY -101.3274 XZ 1.9445 YZ 1.5530 ZZ -116.0656 Traceless Quadrupole Moments (Debye-Ang) QXX 66.7369 QYY -11.2611 QZZ -55.4758 QXY 2.1224 QXZ 5.8335 QYZ 4.6591 Octapole Moments (Debye-Ang^2) XXX 0.5452 XXY -1.7293 XYY 0.4937 YYY -22.4097 XXZ -44.9808 XYZ -0.6088 YYZ -53.3502 XZZ 9.5100 YZZ 24.9325 ZZZ -221.3668 Traceless Octapole Moments (Debye-Ang^2) XXX -86.7624 YYY -343.2876 ZZZ -443.2216 XXY -28.3194 XXZ 284.3810 XYY -24.2415 XYZ -9.1324 XZZ 111.0038 YYZ 158.8406 YZZ 371.6070 Hexadecapole Moments (Debye-Ang^3) XXXX -2427.0012 XXXY -65.0350 XXYY -592.9151 XYYY -15.6152 YYYY -1263.9242 XXXZ -2.2509 XXYZ 4.8571 XYYZ -8.7678 YYYZ 36.4996 XXZZ -643.3865 XYZZ -16.8509 YYZZ -447.1039 XZZZ -21.2850 YZZZ 108.3767 ZZZZ -1651.8545 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3524.1928 XXXY -2441.1236 XXXZ 1217.3234 XXYY 1123.8284 XXYZ -1730.3511 XXZZ 2400.3644 XYYY 2747.9514 XYYZ -436.0653 XYZZ -306.8278 XZZZ -781.2581 YYYY -3743.4709 YYYZ -2888.5961 YYZZ 2619.6424 YZZZ 4618.9472 ZZZZ -5020.0068 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:51:07 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:51:09 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 -0.0000228 0.0002388 0.0000899 Cl 2 -0.0000562 -0.0000400 0.0000244 C 3 0.0001030 -0.0000270 -0.0001981 H 4 -0.0000496 -0.0001546 0.0000611 H 5 0.0000070 -0.0000044 0.0000115 H 6 -0.0000154 0.0000783 0.0000386 O 7 -0.0001657 -0.0001350 -0.0001047 C 8 0.0000637 0.0002162 -0.0000192 C 9 -0.0000222 0.0000125 0.0000126 C 10 0.0001580 -0.0001326 0.0001627 C 11 0.0000092 0.0000138 -0.0000169 H 12 -0.0000006 -0.0000075 -0.0000006 H 13 0.0000017 0.0000054 -0.0000168 H 14 -0.0000043 -0.0000241 -0.0000090 H 15 -0.0000022 -0.0000154 0.0000161 H 16 -0.0000059 0.0000011 -0.0000016 H 17 -0.0000054 0.0000037 -0.0000068 H 18 -0.0000075 -0.0000012 0.0000061 H 19 -0.0000170 0.0000116 0.0000147 H 20 -0.0000140 0.0000019 -0.0000158 H 21 -0.0000107 0.0000150 -0.0000096 O 22 0.0001395 -0.0001065 -0.0001243 C 23 -0.0000768 -0.0000680 0.0001821 C 24 -0.0000902 0.0001836 -0.0000434 C 25 -0.0000312 0.0000147 0.0000651 C 26 0.0000267 -0.0000613 -0.0000028 H 27 0.0000669 0.0000094 0.0000225 H 28 -0.0000048 0.0000175 -0.0000078 H 29 -0.0000222 -0.0000027 -0.0000070 H 30 0.0000096 0.0000344 -0.0000658 H 31 -0.0000079 -0.0000219 0.0000113 H 32 0.0000318 0.0000072 -0.0000236 H 33 0.0000295 -0.0000030 0.0000086 H 34 0.0000069 -0.0000152 -0.0000131 H 35 0.0000048 -0.0000256 -0.0000447 H 36 -0.0000254 -0.0000190 0.0000043 E(HF) = -1157.2122247 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:51.4 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000228 -0.0000562 0.0001030 -0.0000496 0.0000070 -0.0000154 2 0.0002388 -0.0000400 -0.0000270 -0.0001546 -0.0000044 0.0000783 3 0.0000899 0.0000244 -0.0001981 0.0000611 0.0000115 0.0000386 7 8 9 10 11 12 1 -0.0001657 0.0000637 -0.0000222 0.0001580 0.0000092 -0.0000006 2 -0.0001350 0.0002162 0.0000125 -0.0001326 0.0000138 -0.0000075 3 -0.0001047 -0.0000192 0.0000126 0.0001627 -0.0000169 -0.0000006 13 14 15 16 17 18 1 0.0000017 -0.0000043 -0.0000022 -0.0000059 -0.0000054 -0.0000075 2 0.0000054 -0.0000241 -0.0000154 0.0000011 0.0000037 -0.0000012 3 -0.0000168 -0.0000090 0.0000161 -0.0000016 -0.0000068 0.0000061 19 20 21 22 23 24 1 -0.0000170 -0.0000140 -0.0000107 0.0001395 -0.0000768 -0.0000902 2 0.0000116 0.0000019 0.0000150 -0.0001065 -0.0000680 0.0001836 3 0.0000147 -0.0000158 -0.0000096 -0.0001243 0.0001821 -0.0000434 25 26 27 28 29 30 1 -0.0000312 0.0000267 0.0000669 -0.0000048 -0.0000222 0.0000096 2 0.0000147 -0.0000613 0.0000094 0.0000175 -0.0000027 0.0000344 3 0.0000651 -0.0000028 0.0000225 -0.0000078 -0.0000070 -0.0000658 31 32 33 34 35 36 1 -0.0000079 0.0000318 0.0000295 0.0000069 0.0000048 -0.0000254 2 -0.0000219 0.0000072 -0.0000030 -0.0000152 -0.0000256 -0.0000190 3 0.0000113 -0.0000236 0.0000086 -0.0000131 -0.0000447 0.0000043 Max gradient component = 2.388E-004 RMS gradient = 6.830E-005 Gradient time: CPU 52.89 s wall 52890.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:52:01 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:52:03 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:52:04 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.75E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:52:06 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2121821625 1.09E-004 2 -1157.2122236205 1.69E-005 3 -1157.2122263028 5.04E-006 4 -1157.2122265822 1.49E-006 5 -1157.2122265992 4.44E-007 6 -1157.2122266142 1.30E-007 7 -1157.2122266745 4.02E-008 Convergence criterion met --------------------------------------- SCF time: CPU 162.91 s wall 162910.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:54:52 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933312 2 Cl -0.643673 3 C -0.994837 4 H 0.155650 5 H 0.161634 6 H 0.119700 7 O -0.693619 8 C -0.123563 9 C -0.631154 10 C -0.112511 11 C -0.631806 12 H 0.215548 13 H 0.204817 14 H 0.214825 15 H 0.297304 16 H 0.232627 17 H 0.210978 18 H 0.214795 19 H 0.261600 20 H 0.208206 21 H 0.261017 22 O -0.697610 23 C -0.098939 24 C -0.106513 25 C -0.644029 26 C -0.641869 27 H 0.211733 28 H 0.211000 29 H 0.271091 30 H 0.213602 31 H 0.241123 32 H 0.215940 33 H 0.276976 34 H 0.211820 35 H 0.202738 36 H 0.272087 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.1021 Y -3.3363 Z -8.3157 Tot 8.9606 Quadruole Moments (Debye-Ang) XX -75.3009 XY 0.7026 YY -101.3514 XZ 1.9536 YZ 1.5943 ZZ -116.0385 Traceless Quadrupole Moments (Debye-Ang) QXX 66.7881 QYY -11.3635 QZZ -55.4246 QXY 2.1078 QXZ 5.8607 QYZ 4.7829 Octapole Moments (Debye-Ang^2) XXX 0.6197 XXY -1.6260 XYY 0.4133 YYY -21.8480 XXZ -44.9262 XYZ -0.5930 YYZ -53.5053 XZZ 9.5230 YZZ 25.2371 ZZZ -221.1516 Traceless Octapole Moments (Debye-Ang^2) XXX -85.7089 YYY -343.5879 ZZZ -441.0257 XXY -29.6795 XXZ 284.8559 XYY -25.4685 XYZ -8.8948 XZZ 111.1774 YYZ 156.1698 YZZ 373.2674 Hexadecapole Moments (Debye-Ang^3) XXXX -2425.2385 XXXY -65.4012 XXYY -592.6155 XYYY -16.0799 YYYY -1263.8843 XXXZ -2.4274 XXYZ 5.0489 XYYZ -8.8691 YYYZ 37.0321 XXZZ -643.1152 XYZZ -16.9959 YYZZ -447.6029 XZZZ -21.5787 YZZZ 109.4580 ZZZZ -1651.3021 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3526.6466 XXXY -2435.6606 XXXZ 1224.5037 XXYY 1130.1792 XXYZ -1736.0788 XXZZ 2396.4675 XYYY 2743.0761 XYYZ -438.1255 XYZZ -307.4155 XZZZ -786.3782 YYYY -3702.4420 YYYZ -2910.2762 YYZZ 2572.2628 YZZZ 4646.3549 ZZZZ -4968.7303 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:54:53 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:54:55 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0000401 -0.0000283 0.0000455 Cl 2 -0.0000437 -0.0000072 0.0000072 C 3 0.0000554 0.0000464 -0.0001294 H 4 -0.0000285 -0.0000867 0.0000375 H 5 -0.0000021 0.0000009 0.0000042 H 6 -0.0000057 0.0000536 0.0000217 O 7 -0.0000757 -0.0000393 -0.0000689 C 8 -0.0000106 0.0001180 -0.0000253 C 9 0.0000129 0.0000043 0.0000296 C 10 0.0000822 -0.0000785 0.0000929 C 11 0.0000095 -0.0000018 0.0000000 H 12 0.0000008 -0.0000061 0.0000014 H 13 -0.0000090 0.0000112 0.0000057 H 14 -0.0000120 -0.0000006 0.0000025 H 15 0.0000056 -0.0000047 -0.0000086 H 16 0.0000163 -0.0000028 -0.0000132 H 17 0.0000009 0.0000028 -0.0000088 H 18 -0.0000085 -0.0000020 0.0000070 H 19 -0.0000034 0.0000059 0.0000111 H 20 -0.0000084 -0.0000030 0.0000006 H 21 -0.0000010 0.0000097 -0.0000089 O 22 0.0000352 0.0000065 -0.0001163 C 23 -0.0000050 -0.0000756 0.0000857 C 24 -0.0000795 0.0000613 0.0000026 C 25 0.0000090 -0.0000048 -0.0000172 C 26 -0.0000335 0.0000090 0.0000033 H 27 -0.0000041 -0.0000058 0.0000011 H 28 0.0000056 0.0000028 -0.0000007 H 29 0.0000142 0.0000167 0.0000118 H 30 -0.0000125 -0.0000170 -0.0000193 H 31 0.0000049 0.0000076 -0.0000002 H 32 0.0000289 0.0000167 0.0000162 H 33 0.0000062 -0.0000005 0.0000072 H 34 0.0000001 -0.0000190 0.0000024 H 35 0.0000157 0.0000183 0.0000084 H 36 -0.0000003 -0.0000082 0.0000112 E(HF) = -1157.2122267 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:60.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000401 -0.0000437 0.0000554 -0.0000285 -0.0000021 -0.0000057 2 -0.0000283 -0.0000072 0.0000464 -0.0000867 0.0000009 0.0000536 3 0.0000455 0.0000072 -0.0001294 0.0000375 0.0000042 0.0000217 7 8 9 10 11 12 1 -0.0000757 -0.0000106 0.0000129 0.0000822 0.0000095 0.0000008 2 -0.0000393 0.0001180 0.0000043 -0.0000785 -0.0000018 -0.0000061 3 -0.0000689 -0.0000253 0.0000296 0.0000929 -0.0000000 0.0000014 13 14 15 16 17 18 1 -0.0000090 -0.0000120 0.0000056 0.0000163 0.0000009 -0.0000085 2 0.0000112 -0.0000006 -0.0000047 -0.0000028 0.0000028 -0.0000020 3 0.0000057 0.0000025 -0.0000086 -0.0000132 -0.0000088 0.0000070 19 20 21 22 23 24 1 -0.0000034 -0.0000084 -0.0000010 0.0000352 -0.0000050 -0.0000795 2 0.0000059 -0.0000030 0.0000097 0.0000065 -0.0000756 0.0000613 3 0.0000111 0.0000006 -0.0000089 -0.0001163 0.0000857 0.0000026 25 26 27 28 29 30 1 0.0000090 -0.0000335 -0.0000041 0.0000056 0.0000142 -0.0000125 2 -0.0000048 0.0000090 -0.0000058 0.0000028 0.0000167 -0.0000170 3 -0.0000172 0.0000033 0.0000011 -0.0000007 0.0000118 -0.0000193 31 32 33 34 35 36 1 0.0000049 0.0000289 0.0000062 0.0000001 0.0000157 -0.0000003 2 0.0000076 0.0000167 -0.0000005 -0.0000190 0.0000183 -0.0000082 3 -0.0000002 0.0000162 0.0000072 0.0000024 0.0000084 0.0000112 Max gradient component = 1.294E-004 RMS gradient = 3.555E-005 Gradient time: CPU 61.69 s wall 61690.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:55:56 2004 # ##################################################### ##################################################### # Entering fldman.exe on Tue Feb 24 14:55:58 2004 # ##################################################### Requested basis set is 3-21G(d) There are 89 shells and 183 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Tue Feb 24 14:56:00 2004 # ##################################################### Smallest overlap matrix eigenvalue = 9.74E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Tue Feb 24 14:56:01 2004 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1157.2121603833 4.31E-005 2 -1157.2122267873 6.38E-006 3 -1157.2122272187 2.03E-006 4 -1157.2122273311 8.43E-007 5 -1157.2122272667 1.64E-007 6 -1157.2122273098 5.25E-008 Convergence criterion met --------------------------------------- SCF time: CPU 137.70 s wall 137700.00 s ##################################################### # Entering anlman.exe on Tue Feb 24 14:58:22 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933420 2 Cl -0.643674 3 C -0.994669 4 H 0.155630 5 H 0.161583 6 H 0.119530 7 O -0.693559 8 C -0.123667 9 C -0.631183 10 C -0.112556 11 C -0.631817 12 H 0.215575 13 H 0.204807 14 H 0.214819 15 H 0.297361 16 H 0.232707 17 H 0.210987 18 H 0.214781 19 H 0.261671 20 H 0.208221 21 H 0.260954 22 O -0.697504 23 C -0.098972 24 C -0.106612 25 C -0.644067 26 C -0.641946 27 H 0.211772 28 H 0.211000 29 H 0.271113 30 H 0.213627 31 H 0.240996 32 H 0.215965 33 H 0.277054 34 H 0.211813 35 H 0.202737 36 H 0.272103 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0974 Y -3.3311 Z -8.3220 Tot 8.9644 Quadruole Moments (Debye-Ang) XX -75.2950 XY 0.7065 YY -101.3558 XZ 1.9427 YZ 1.6009 ZZ -116.0381 Traceless Quadrupole Moments (Debye-Ang) QXX 66.8040 QYY -11.3785 QZZ -55.4255 QXY 2.1195 QXZ 5.8281 QYZ 4.8027 Octapole Moments (Debye-Ang^2) XXX 0.5984 XXY -1.5976 XYY 0.3613 YYY -21.6683 XXZ -44.9345 XYZ -0.5744 YYZ -53.5767 XZZ 9.4593 YZZ 25.3320 ZZZ -221.1757 Traceless Octapole Moments (Debye-Ang^2) XXX -84.7953 YYY -343.6193 ZZZ -440.4533 XXY -30.1618 XXZ 285.0432 XYY -25.8374 XYZ -8.6164 XZZ 110.6327 YYZ 155.4101 YZZ 373.7811 Hexadecapole Moments (Debye-Ang^3) XXXX -2424.6564 XXXY -65.5326 XXYY -592.5407 XYYY -16.2606 YYYY -1264.0595 XXXZ -2.7480 XXYZ 5.1438 XYYZ -9.0041 YYYZ 37.3366 XXZZ -643.0305 XYZZ -17.0069 YYZZ -447.8379 XZZZ -22.0425 YZZZ 109.9750 ZZZZ -1651.3860 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3530.7216 XXXY -2434.9173 XXXZ 1232.2155 XXYY 1132.4532 XXYZ -1732.1060 XXZZ 2398.2684 XYYY 2738.6391 XYYZ -438.5107 XYZZ -303.7217 XZZZ -793.7048 YYYY -3689.0975 YYYZ -2896.2740 YYZZ 2556.6443 YZZZ 4628.3800 ZZZZ -4954.9127 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Tue Feb 24 14:58:23 2004 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 120 Calculation started: Tue Feb 24 14:58:25 2004 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 89 59 S shells 28 SP shells 2 6D shells Number of basis functions: 183 Number of electrons: 122 Number of heavy atoms: 13 Number of hydrogens: 23 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 12.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ Mg 1 0.0000499 -0.0001205 0.0000186 Cl 2 -0.0000242 0.0000159 -0.0000043 C 3 0.0000332 0.0000425 -0.0000586 H 4 -0.0000131 -0.0000339 0.0000157 H 5 -0.0000092 0.0000135 -0.0000034 H 6 -0.0000048 0.0000345 0.0000104 O 7 -0.0000047 0.0000229 -0.0000237 C 8 0.0000183 -0.0000032 0.0000322 C 9 -0.0000126 0.0000035 -0.0000143 C 10 -0.0000025 -0.0000099 0.0000138 C 11 0.0000051 0.0000018 0.0000018 H 12 0.0000003 -0.0000007 0.0000028 H 13 0.0000029 -0.0000016 -0.0000074 H 14 0.0000035 0.0000133 -0.0000071 H 15 -0.0000065 -0.0000001 -0.0000006 H 16 -0.0000041 0.0000036 0.0000099 H 17 -0.0000010 0.0000014 0.0000001 H 18 0.0000015 -0.0000006 -0.0000010 H 19 0.0000029 -0.0000012 0.0000041 H 20 -0.0000004 -0.0000038 0.0000044 H 21 -0.0000001 0.0000001 -0.0000018 O 22 -0.0000537 0.0000153 -0.0000201 C 23 -0.0000131 0.0000238 -0.0000035 C 24 0.0000167 0.0000162 0.0000116 C 25 -0.0000005 -0.0000048 0.0000005 C 26 0.0000171 -0.0000113 -0.0000083 H 27 0.0000022 0.0000035 -0.0000043 H 28 0.0000037 0.0000047 0.0000014 H 29 -0.0000122 -0.0000135 -0.0000006 H 30 -0.0000022 0.0000013 0.0000075 H 31 -0.0000064 -0.0000076 -0.0000035 H 32 0.0000051 -0.0000069 0.0000139 H 33 0.0000072 0.0000026 0.0000047 H 34 -0.0000062 -0.0000050 0.0000037 H 35 0.0000020 0.0000008 0.0000004 H 36 0.0000059 0.0000032 0.0000049 E(HF) = -1157.2122273 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:01:00.3 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000499 -0.0000242 0.0000332 -0.0000131 -0.0000092 -0.0000048 2 -0.0001205 0.0000159 0.0000425 -0.0000339 0.0000135 0.0000345 3 0.0000186 -0.0000043 -0.0000586 0.0000157 -0.0000034 0.0000104 7 8 9 10 11 12 1 -0.0000047 0.0000183 -0.0000126 -0.0000025 0.0000051 0.0000003 2 0.0000229 -0.0000032 0.0000035 -0.0000099 0.0000018 -0.0000007 3 -0.0000237 0.0000322 -0.0000143 0.0000138 0.0000018 0.0000028 13 14 15 16 17 18 1 0.0000029 0.0000035 -0.0000065 -0.0000041 -0.0000010 0.0000015 2 -0.0000016 0.0000133 -0.0000001 0.0000036 0.0000014 -0.0000006 3 -0.0000074 -0.0000071 -0.0000006 0.0000099 0.0000001 -0.0000010 19 20 21 22 23 24 1 0.0000029 -0.0000004 -0.0000001 -0.0000537 -0.0000131 0.0000167 2 -0.0000012 -0.0000038 0.0000001 0.0000153 0.0000238 0.0000162 3 0.0000041 0.0000044 -0.0000018 -0.0000201 -0.0000035 0.0000116 25 26 27 28 29 30 1 -0.0000005 0.0000171 0.0000022 0.0000037 -0.0000122 -0.0000022 2 -0.0000048 -0.0000113 0.0000035 0.0000047 -0.0000135 0.0000013 3 0.0000005 -0.0000083 -0.0000043 0.0000014 -0.0000006 0.0000075 31 32 33 34 35 36 1 -0.0000064 0.0000051 0.0000072 -0.0000062 0.0000020 0.0000059 2 -0.0000076 -0.0000069 0.0000026 -0.0000050 0.0000008 0.0000032 3 -0.0000035 0.0000139 0.0000047 0.0000037 0.0000004 0.0000049 Max gradient component = 1.205E-004 RMS gradient = 1.876E-005 Gradient time: CPU 62.02 s wall 62020.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Tue Feb 24 14:59:27 2004 # ##################################################### ##################################################### # Entering anlman.exe on Tue Feb 24 14:59:29 2004 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Mg 0.933420 2 Cl -0.643674 3 C -0.994669 4 H 0.155630 5 H 0.161583 6 H 0.119530 7 O -0.693559 8 C -0.123667 9 C -0.631183 10 C -0.112556 11 C -0.631817 12 H 0.215575 13 H 0.204807 14 H 0.214819 15 H 0.297361 16 H 0.232707 17 H 0.210987 18 H 0.214781 19 H 0.261671 20 H 0.208221 21 H 0.260954 22 O -0.697504 23 C -0.098972 24 C -0.106612 25 C -0.644067 26 C -0.641946 27 H 0.211772 28 H 0.211000 29 H 0.271113 30 H 0.213627 31 H 0.240996 32 H 0.215965 33 H 0.277054 34 H 0.211813 35 H 0.202737 36 H 0.272103 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0974 Y -3.3311 Z -8.3220 Tot 8.9644 Quadruole Moments (Debye-Ang) XX -75.2950 XY 0.7065 YY -101.3558 XZ 1.9427 YZ 1.6009 ZZ -116.0381 Traceless Quadrupole Moments (Debye-Ang) QXX 66.8040 QYY -11.3785 QZZ -55.4255 QXY 2.1195 QXZ 5.8281 QYZ 4.8027 Octapole Moments (Debye-Ang^2) XXX 0.5984 XXY -1.5976 XYY 0.3613 YYY -21.6683 XXZ -44.9345 XYZ -0.5744 YYZ -53.5767 XZZ 9.4593 YZZ 25.3320 ZZZ -221.1757 Traceless Octapole Moments (Debye-Ang^2) XXX -84.7953 YYY -343.6193 ZZZ -440.4533 XXY -30.1618 XXZ 285.0432 XYY -25.8374 XYZ -8.6164 XZZ 110.6327 YYZ 155.4101 YZZ 373.7811 Hexadecapole Moments (Debye-Ang^3) XXXX -2424.6564 XXXY -65.5326 XXYY -592.5407 XYYY -16.2606 YYYY -1264.0595 XXXZ -2.7480 XXYZ 5.1438 XYYZ -9.0041 YYYZ 37.3366 XXZZ -643.0305 XYZZ -17.0069 YYZZ -447.8379 XZZZ -22.0425 YZZZ 109.9750 ZZZZ -1651.3860 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -3530.7216 XXXY -2434.9173 XXXZ 1232.2155 XXYY 1132.4532 XXYZ -1732.1060 XXZZ 2398.2684 XYYY 2738.6391 XYYZ -438.5107 XYZZ -303.7217 XZZZ -793.7048 YYYY -3689.0975 YYYZ -2896.2740 YYZZ 2556.6443 YZZZ 4628.3800 ZZZZ -4954.9127 ----------------------------------------------------------------- ---F6--- Total job wall time: 5.6e+006 s Archive PropertyArchive  ?mJobLog"FMetaGraphic1      !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwxyz{}~External AB INITIO PROGRAM: converted archive file Jobname.Temp 36 183 89 155 0 1 183 0 RHF 3-21G(d) OPT GEOMETRY 12 -0.2722741 0.9682822 2.0310760 17 -0.0593681 -1.3327658 5.8145814 6 -0.5273811 4.9441205 1.2931759 1 -2.2185909 5.7892458 2.1271167 1 1.0825063 5.9525178 2.1080668 1 -0.5590536 5.4218193 -0.7232576 8 -3.1465699 -0.7389189 0.2006705 6 -3.6695863 -3.4471494 0.5005297 6 -2.3122108 -4.9143127 -1.5752324 6 -5.0015157 0.7258488 -1.2402632 6 -7.1851770 1.5326217 0.4590301 1 -2.6750621 -6.9191667 -1.3694100 1 -2.9456457 -4.3272479 -3.4324458 1 -5.6914116 -3.7277050 0.4298052 1 -2.9824252 -3.9460103 2.3489648 1 -0.2994735 -4.5907308 -1.4338835 1 -8.5430152 2.6146008 -0.6276780 1 -8.1433353 -0.0871091 1.2628378 1 -6.4840233 2.7012552 1.9826083 1 -5.6419496 -0.4194817 -2.8089518 1 -3.9984962 2.3489311 -1.9479607 8 2.6500002 -0.5172476 0.0666750 6 2.9141006 0.1934820 -2.5905493 6 4.6884724 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