MacSPARTAN '04 build 126 (Nov 13 2006) 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: Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2006 ---------------------------------------------------- Job run on "xserve.ch.liv.ac.uk" (Xserve 2.00 Ghz[quad processor] Intel Core 2) Spartan 'O6 Quantum Mechanics Module 126v3 Scratch files written to /Users/alex/Documents/SpartanMac/Organometallics/grignard/1.slst/1.smol_Fld//scratch// Macintosh (OS-X) Processing $rem in system registry ... MEM_TOTAL 208 # MB Processing $rem in /Applications/Spartan04/1.1.1/Spartan 04111.app/Contents/MacOS/../SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE TS ... GEOM_OPT_COORDS 0 #force cartesian ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... GEOM_OPT_MAX_CYCLES 6000 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.805460 -3.544806 -0.341715 2 C -1.136352 -2.030443 -0.201570 3 O -2.088317 -1.170890 0.106877 4 H -0.746696 -1.813770 -1.229191 5 H -2.706033 -3.461660 -0.955810 6 H -2.052894 -3.902225 0.660817 7 H -1.078415 -4.200813 -0.827003 8 H 0.183637 -3.071835 0.729002 9 C 0.263120 -1.951520 0.418616 10 Mg 0.740121 -0.239276 0.123309 11 H 1.321879 -2.248907 0.058450 12 H 0.295808 -1.720010 1.556623 13 Br 3.178123 -0.021002 -0.008013 14 H -4.952297 0.559740 1.020036 15 C -4.505095 1.032944 0.143236 16 Mg -2.343678 0.611163 0.118885 17 H -4.658895 2.113281 0.186963 18 H -4.958451 0.631114 -0.765444 19 Br -0.366572 1.763359 -0.115049 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1196.7872852737 hartrees There are 68 alpha and 68 beta electrons Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions Total Memory Limit 208 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB MacSPARTAN '04 Quantum Mechanics Program: (x86/Darwin) build 126v3 (3.0.0) ------------------------------------------------- - Entering fldman on Thu Aug 30 14:02:34 2007 - ------------------------------------------------- Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000004706 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:02:34 2007 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 1231 shell pairs There are 10223 function pairs Smallest overlap matrix eigenvalue = 2.25E-03 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Thu Aug 30 14:02:34 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5750.3248004996 1.06E-01 2 -5748.3737599581 6.26E-03 3 -5748.4857620283 3.59E-03 4 -5748.5182242703 6.42E-04 5 -5748.5199670518 1.52E-04 6 -5748.5200922371 4.25E-05 7 -5748.5201073240 1.11E-05 8 -5748.5201084152 3.44E-06 9 -5748.5201085367 8.87E-07 10 -5748.5201085128 2.51E-07 11 -5748.5201084703 6.99E-08 Convergence criterion met --------------------------------------- SCF time: CPU 56.03 s wall 56.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:03:30 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.589869 2 C 0.257943 3 O -0.760883 4 H 0.175204 5 H 0.253008 6 H 0.210360 7 H 0.180291 8 H 0.409458 9 C -1.381653 10 Mg 0.875478 11 H 0.412884 12 H 0.332489 13 Br -0.429379 14 H 0.171283 15 C -0.951660 16 Mg 0.747171 17 H 0.161645 18 H 0.171029 19 Br -0.244801 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.5562 Y -4.3371 Z 0.9023 Tot 4.6954 Quadrupole Moments (Debye-Ang) XX -136.0284 XY 0.0053 YY -80.4946 XZ 1.8605 YZ -1.4119 ZZ -85.8673 Octapole Moments (Debye-Ang^2) XXX 160.6131 XXY -4.2903 XYY 35.5319 YYY 15.1922 XXZ -9.0407 XYZ -2.0207 YYZ 3.3940 XZZ 23.0089 YZZ 14.6842 ZZZ 1.5008 Hexadecapole Moments (Debye-Ang^3) XXXX -3790.9204 XXXY 126.5951 XXYY -776.5112 XYYY 0.7533 YYYY -1401.5658 XXXZ 28.4282 XXYZ 2.4753 XYYZ 6.0967 YYYZ -25.0817 XXZZ -520.5592 XYZZ -0.9622 YYZZ -271.2023 XZZZ 0.1136 YZZZ -14.2318 ZZZZ -149.6120 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:03:30 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0288674 0.0093514 -0.0010517 0.0239618 -0.0093080 0.0007031 2 -0.0296924 0.0456508 -0.0339012 0.0139730 -0.0036879 -0.0007320 3 -0.0099088 0.1226974 -0.0379811 0.0093960 -0.0076074 0.0068129 7 8 9 10 11 12 1 0.0059523 -0.0108483 -0.0183107 -0.0671465 0.0357088 -0.0011790 2 -0.0005266 -0.0288953 0.2060854 -0.0899621 -0.0298125 -0.0079530 3 -0.0040322 0.0001904 -0.1397511 0.0183968 0.0105337 0.0310986 13 14 15 16 17 18 1 0.0172034 0.0003364 -0.0244689 0.0756995 0.0084589 -0.0000200 2 0.0017550 -0.0017060 -0.0095043 0.0069871 0.0029894 -0.0013661 3 -0.0011130 0.0033555 -0.0012740 -0.0033746 0.0002149 -0.0032800 19 1 -0.0161751 2 -0.0397012 3 0.0056260 Max gradient component = 2.061E-01 RMS gradient = 4.414E-02 Gradient time: CPU 27.09 s wall 28.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:03:58 2007 - ------------------------------------------------- Cartesian Hessian read from HESS file ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C -1.805460 -3.544806 -0.341715 2 C -1.136352 -2.030443 -0.201570 3 O -2.088317 -1.170890 0.106877 4 H -0.746696 -1.813770 -1.229191 5 H -2.706033 -3.461660 -0.955810 6 H -2.052894 -3.902225 0.660817 7 H -1.078415 -4.200813 -0.827003 8 H 0.183637 -3.071835 0.729002 9 C 0.263120 -1.951520 0.418616 10 Mg 0.740121 -0.239276 0.123309 11 H 1.321879 -2.248907 0.058450 12 H 0.295808 -1.720010 1.556623 13 Br 3.178123 -0.021002 -0.008013 14 H -4.952297 0.559740 1.020036 15 C -4.505095 1.032944 0.143236 16 Mg -2.343678 0.611163 0.118885 17 H -4.658895 2.113281 0.186963 18 H -4.958451 0.631114 -0.765444 19 Br -0.366572 1.763359 -0.115049 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.520108470 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.079798 -0.053812 -0.030673 -0.018346 -0.011330 -0.006978 -0.002512 0.002099 0.002857 0.003391 0.003923 0.004238 0.011586 0.012992 0.013258 0.016244 0.017834 0.021917 0.031546 0.040998 0.044874 0.052820 0.058252 0.071142 0.072821 0.094823 0.100684 0.103605 0.104536 0.110317 0.111886 0.126206 0.136000 0.155270 0.166600 0.201043 0.249074 0.340766 0.448277 0.463938 0.497340 0.511097 0.553562 0.621262 0.721202 0.780145 0.785329 0.832480 0.849211 0.962201 1.444371 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01251794 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.17779067 Calculated Step too Large. Step scaled by 0.369015 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.206085 0.000300 NO Displacement 0.139503 0.001200 NO Energy change ********* 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.789767 -3.527114 -0.343408 2 C -1.148668 -2.033083 -0.234904 3 O -2.122481 -1.184795 0.119746 4 H -0.762176 -1.806596 -1.244197 5 H -2.697066 -3.460438 -0.951140 6 H -2.048367 -3.896400 0.654263 7 H -1.077244 -4.199397 -0.825342 8 H 0.187923 -3.074494 0.740822 9 C 0.249910 -1.991257 0.465722 10 Mg 0.811851 -0.252397 0.105091 11 H 1.292285 -2.205835 0.052435 12 H 0.286315 -1.710653 1.558716 13 Br 3.221070 -0.018276 -0.012287 14 H -4.947615 0.561867 1.015444 15 C -4.478525 1.032798 0.144297 16 Mg -2.417500 0.598599 0.118186 17 H -4.662432 2.110165 0.187509 18 H -4.953128 0.632977 -0.759252 19 Br -0.360850 1.758774 -0.112683 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1187.3988498759 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:03:58 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004750 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:03:58 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1227 shell pairs There are 10201 function pairs Smallest overlap matrix eigenvalue = 2.30E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:03:59 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6829961111 1.50E-02 2 -5748.5697807464 6.17E-04 3 -5748.5712710197 2.96E-04 4 -5748.5715693091 5.14E-05 5 -5748.5715884595 2.03E-05 6 -5748.5715907155 7.12E-06 7 -5748.5715910758 1.73E-06 8 -5748.5715910473 5.39E-07 9 -5748.5715910112 1.18E-07 10 -5748.5715910291 3.17E-08 Convergence criterion met --------------------------------------- SCF time: CPU 50.42 s wall 51.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:04:50 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.589334 2 C 0.233172 3 O -0.753303 4 H 0.183305 5 H 0.250722 6 H 0.213431 7 H 0.179548 8 H 0.398874 9 C -1.305814 10 Mg 0.823125 11 H 0.394906 12 H 0.338848 13 Br -0.414632 14 H 0.177846 15 C -0.985513 16 Mg 0.777360 17 H 0.166718 18 H 0.176609 19 Br -0.265868 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.4782 Y -4.1955 Z 0.6988 Tot 4.5029 Quadrupole Moments (Debye-Ang) XX -134.0046 XY -0.2780 YY -81.8510 XZ 1.9527 YZ -0.9412 ZZ -85.6411 Octapole Moments (Debye-Ang^2) XXX 150.9269 XXY -0.9094 XYY 33.5341 YYY 18.2366 XXZ -8.5132 XYZ -2.0630 YYZ 2.8432 XZZ 22.1873 YZZ 14.7483 ZZZ 1.7412 Hexadecapole Moments (Debye-Ang^3) XXXX -3800.7064 XXXY 116.2752 XXYY -784.0635 XYYY 2.5582 YYYY -1408.5894 XXXZ 28.4865 XXYZ 2.8386 XYYZ 5.5419 YYYZ -22.9721 XXZZ -527.0482 XYZZ -1.8941 YYZZ -271.5536 XZZZ 1.2498 YZZZ -13.3922 ZZZZ -149.7219 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:04:50 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0202838 0.0088613 -0.0122411 0.0188194 -0.0093826 -0.0016540 2 -0.0205105 0.0315937 -0.0229734 0.0087588 -0.0035176 -0.0044627 3 -0.0042929 0.0818171 -0.0265577 0.0111899 -0.0066611 0.0066795 7 8 9 10 11 12 1 0.0042092 -0.0079089 -0.0084687 -0.0517103 0.0293321 0.0004823 2 -0.0010553 -0.0120320 0.1570963 -0.0748391 -0.0214126 -0.0097295 3 -0.0033035 -0.0057157 -0.0944029 0.0162359 0.0061380 0.0193808 13 14 15 16 17 18 1 0.0150381 -0.0012536 -0.0036067 0.0429432 0.0064316 -0.0015078 2 0.0023509 -0.0018877 -0.0119338 0.0073264 0.0030128 -0.0016089 3 -0.0006081 0.0036867 -0.0010685 -0.0021496 0.0001986 -0.0037767 19 1 -0.0080998 2 -0.0241759 3 0.0032100 Max gradient component = 1.571E-01 RMS gradient = 3.193E-02 Gradient time: CPU 27.04 s wall 28.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:05:18 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.644459 Powell 0.355541 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C -1.789767 -3.527114 -0.343408 2 C -1.148668 -2.033083 -0.234904 3 O -2.122481 -1.184795 0.119746 4 H -0.762176 -1.806596 -1.244197 5 H -2.697066 -3.460438 -0.951140 6 H -2.048367 -3.896400 0.654263 7 H -1.077244 -4.199397 -0.825342 8 H 0.187923 -3.074494 0.740822 9 C 0.249910 -1.991257 0.465722 10 Mg 0.811851 -0.252397 0.105091 11 H 1.292285 -2.205835 0.052435 12 H 0.286315 -1.710653 1.558716 13 Br 3.221070 -0.018276 -0.012287 14 H -4.947615 0.561867 1.015444 15 C -4.478525 1.032798 0.144297 16 Mg -2.417500 0.598599 0.118186 17 H -4.662432 2.110165 0.187509 18 H -4.953128 0.632977 -0.759252 19 Br -0.360850 1.758774 -0.112683 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.571591029 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.091694 -0.030803 -0.020624 -0.017364 -0.007359 -0.004070 0.000118 0.002857 0.003213 0.003559 0.004268 0.010908 0.012590 0.013139 0.016022 0.017763 0.020761 0.029274 0.032416 0.042174 0.045756 0.053621 0.058739 0.070748 0.072787 0.093546 0.101176 0.103601 0.104524 0.110983 0.126209 0.128029 0.139354 0.161950 0.196411 0.200566 0.273055 0.345264 0.449897 0.469625 0.501391 0.514523 0.554037 0.630457 0.725096 0.780142 0.785538 0.833538 0.849481 0.956584 1.446555 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00499339 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.10677551 Calculated Step too Large. Step scaled by 0.432898 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.157096 0.000300 NO Displacement 0.113202 0.001200 NO Energy change -0.051483 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.768750 -3.509189 -0.352161 2 C -1.147918 -2.048079 -0.272125 3 O -2.113247 -1.197813 0.146720 4 H -0.783799 -1.798919 -1.272907 5 H -2.681959 -3.455206 -0.948209 6 H -2.035886 -3.878567 0.643589 7 H -1.072245 -4.199867 -0.825904 8 H 0.198163 -3.099256 0.779037 9 C 0.236532 -2.051161 0.510498 10 Mg 0.865400 -0.271853 0.079700 11 H 1.256531 -2.165494 0.046709 12 H 0.270074 -1.689151 1.559173 13 Br 3.249602 -0.019781 -0.018138 14 H -4.959020 0.565800 1.016337 15 C -4.511579 1.051039 0.146714 16 Mg -2.417903 0.581471 0.118626 17 H -4.690622 2.121953 0.189280 18 H -4.964004 0.637345 -0.757372 19 Br -0.345836 1.761171 -0.110547 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1181.2612181975 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:05:18 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004785 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:05:18 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1224 shell pairs There are 10175 function pairs Smallest overlap matrix eigenvalue = 2.32E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:05:18 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6947106573 8.07E-03 2 -5748.6063448801 5.45E-04 3 -5748.6074857723 2.59E-04 4 -5748.6077086322 5.39E-05 5 -5748.6077270406 2.23E-05 6 -5748.6077295087 6.53E-06 7 -5748.6077299023 1.60E-06 8 -5748.6077299703 4.93E-07 9 -5748.6077299906 1.04E-07 10 -5748.6077299655 2.74E-08 Convergence criterion met --------------------------------------- SCF time: CPU 49.76 s wall 51.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:06:09 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.589082 2 C 0.206069 3 O -0.751189 4 H 0.189644 5 H 0.249421 6 H 0.218223 7 H 0.181117 8 H 0.378941 9 C -1.189570 10 Mg 0.754611 11 H 0.376059 12 H 0.334756 13 Br -0.398524 14 H 0.177236 15 C -0.971948 16 Mg 0.766838 17 H 0.167763 18 H 0.174426 19 Br -0.274791 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.7495 Y -4.1817 Z 0.4225 Tot 4.5526 Quadrupole Moments (Debye-Ang) XX -133.9738 XY 0.3462 YY -82.9548 XZ 2.2090 YZ -0.4892 ZZ -85.5023 Octapole Moments (Debye-Ang^2) XXX 151.9362 XXY -1.0050 XYY 31.8486 YYY 20.9820 XXZ -8.4311 XYZ -2.1953 YYZ 2.3819 XZZ 21.3923 YZZ 14.7895 ZZZ 1.8975 Hexadecapole Moments (Debye-Ang^3) XXXX -3847.6068 XXXY 126.1049 XXYY -793.2295 XYYY 9.4409 YYYY -1418.9601 XXXZ 31.7468 XXYZ 3.0151 XYYZ 5.7752 YYYZ -21.5659 XXZZ -532.5393 XYZZ -1.0620 YYZZ -273.3305 XZZZ 3.5097 YZZZ -12.5667 ZZZZ -151.6429 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:06:09 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0112954 0.0034346 -0.0155991 0.0109810 -0.0077048 -0.0033638 2 -0.0096675 0.0206542 -0.0162856 0.0053986 -0.0028555 -0.0067053 3 0.0001785 0.0424011 -0.0173608 0.0111226 -0.0042494 0.0057990 7 8 9 10 11 12 1 0.0025428 -0.0062993 -0.0030833 -0.0368687 0.0217350 0.0028471 2 -0.0008800 0.0053083 0.1046401 -0.0613939 -0.0095372 -0.0098121 3 -0.0019527 -0.0101802 -0.0511896 0.0129533 0.0017714 0.0116696 13 14 15 16 17 18 1 0.0128587 0.0008143 -0.0158867 0.0453466 0.0073439 0.0007375 2 0.0028783 -0.0019103 -0.0054011 0.0026921 -0.0001140 -0.0018270 3 -0.0000202 0.0020580 -0.0003028 -0.0027636 0.0000404 -0.0022876 19 1 -0.0085407 2 -0.0151819 3 0.0023129 Max gradient component = 1.046E-01 RMS gradient = 2.156E-02 Gradient time: CPU 25.71 s wall 26.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:06:35 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.820214 Powell 0.179786 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 C -1.768750 -3.509189 -0.352161 2 C -1.147918 -2.048079 -0.272125 3 O -2.113247 -1.197813 0.146720 4 H -0.783799 -1.798919 -1.272907 5 H -2.681959 -3.455206 -0.948209 6 H -2.035886 -3.878567 0.643589 7 H -1.072245 -4.199867 -0.825904 8 H 0.198163 -3.099256 0.779037 9 C 0.236532 -2.051161 0.510498 10 Mg 0.865400 -0.271853 0.079700 11 H 1.256531 -2.165494 0.046709 12 H 0.270074 -1.689151 1.559173 13 Br 3.249602 -0.019781 -0.018138 14 H -4.959020 0.565800 1.016337 15 C -4.511579 1.051039 0.146714 16 Mg -2.417903 0.581471 0.118626 17 H -4.690622 2.121953 0.189280 18 H -4.964004 0.637345 -0.757372 19 Br -0.345836 1.761171 -0.110547 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.607729966 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.083399 -0.030130 -0.018806 -0.015360 -0.006068 -0.002096 0.002846 0.003133 0.003468 0.004182 0.009472 0.012132 0.012808 0.015660 0.017093 0.018774 0.020605 0.028476 0.036728 0.043880 0.046857 0.056396 0.060243 0.072303 0.079175 0.099013 0.103144 0.103688 0.104513 0.111719 0.126236 0.137475 0.144952 0.171693 0.186917 0.201804 0.284638 0.347479 0.452530 0.475984 0.502545 0.514414 0.555097 0.647067 0.727078 0.780147 0.785541 0.834419 0.849588 0.945762 1.447610 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00810287 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.07536647 Calculated Step too Large. Step scaled by 0.358764 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.104640 0.000300 NO Displacement 0.135108 0.001200 NO Energy change -0.036139 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.751480 -3.500741 -0.366187 2 C -1.145191 -2.049606 -0.286891 3 O -2.119816 -1.209749 0.163964 4 H -0.797537 -1.783266 -1.289889 5 H -2.665634 -3.450422 -0.952963 6 H -2.016518 -3.853362 0.632897 7 H -1.061141 -4.198418 -0.831059 8 H 0.201772 -3.127491 0.832555 9 C 0.225313 -2.077795 0.527056 10 Mg 0.936896 -0.260253 0.050422 11 H 1.219381 -2.188934 0.049611 12 H 0.247849 -1.657847 1.553317 13 Br 3.294017 -0.021800 -0.028693 14 H -4.964731 0.572742 1.014029 15 C -4.508592 1.061508 0.149057 16 Mg -2.475900 0.565255 0.126872 17 H -4.716469 2.128888 0.191605 18 H -4.970187 0.644634 -0.750698 19 Br -0.348499 1.741100 -0.105989 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1175.0477995071 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:06:36 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004820 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:06:36 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1224 shell pairs There are 10144 function pairs Smallest overlap matrix eigenvalue = 2.34E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:06:36 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6590367260 1.11E-02 2 -5748.6280020566 2.48E-04 3 -5748.6282682813 1.02E-04 4 -5748.6283091254 2.85E-05 5 -5748.6283149828 1.01E-05 6 -5748.6283155251 3.20E-06 7 -5748.6283156725 8.58E-07 8 -5748.6283156337 2.59E-07 9 -5748.6283156265 5.58E-08 Convergence criterion met --------------------------------------- SCF time: CPU 45.75 s wall 66.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:07:43 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.586924 2 C 0.196431 3 O -0.749102 4 H 0.185424 5 H 0.246827 6 H 0.218536 7 H 0.180244 8 H 0.361169 9 C -1.122149 10 Mg 0.732293 11 H 0.360516 12 H 0.327584 13 Br -0.386498 14 H 0.181873 15 C -0.991906 16 Mg 0.785177 17 H 0.171304 18 H 0.178355 19 Br -0.289156 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.7851 Y -4.0333 Z 0.3148 Tot 4.4219 Quadrupole Moments (Debye-Ang) XX -132.2930 XY -0.0658 YY -84.0265 XZ 2.2121 YZ -0.3112 ZZ -85.4768 Octapole Moments (Debye-Ang^2) XXX 143.5869 XXY 1.4879 XYY 31.9663 YYY 24.2714 XXZ -7.6710 XYZ -2.3268 YYZ 2.6989 XZZ 20.5433 YZZ 15.3210 ZZZ 2.4106 Hexadecapole Moments (Debye-Ang^3) XXXX -3872.7874 XXXY 122.0149 XXYY -803.5327 XYYY 6.9566 YYYY -1423.4472 XXXZ 35.5452 XXYZ 3.0271 XYYZ 6.9018 YYYZ -22.5549 XXZZ -540.1913 XYZZ -0.6960 YYZZ -273.1711 XZZZ 6.8311 YZZZ -13.0041 ZZZZ -153.2476 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:07:43 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0076545 0.0016387 -0.0172599 0.0080497 -0.0050174 -0.0027797 2 -0.0083566 0.0167810 -0.0136884 0.0035770 -0.0018513 -0.0050173 3 0.0001909 0.0297981 -0.0131719 0.0079474 -0.0019112 0.0043257 7 8 9 10 11 12 1 0.0008493 -0.0033476 0.0050762 -0.0259705 0.0110159 0.0023205 2 -0.0001556 -0.0029313 0.0869594 -0.0449540 -0.0089437 -0.0087373 3 -0.0007682 -0.0076810 -0.0439838 0.0090613 0.0041402 0.0125740 13 14 15 16 17 18 1 0.0090561 0.0005277 -0.0030628 0.0259476 0.0051382 0.0002640 2 0.0026800 -0.0018888 -0.0071668 0.0051805 0.0006888 -0.0017591 3 0.0005024 0.0017450 -0.0003835 -0.0020587 0.0000256 -0.0020003 19 1 -0.0047914 2 -0.0104165 3 0.0016483 Max gradient component = 8.696E-02 RMS gradient = 1.678E-02 Gradient time: CPU 26.56 s wall 29.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:08:12 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.797404 Powell 0.202596 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 C -1.751480 -3.500741 -0.366187 2 C -1.145191 -2.049606 -0.286891 3 O -2.119816 -1.209749 0.163964 4 H -0.797537 -1.783266 -1.289889 5 H -2.665634 -3.450422 -0.952963 6 H -2.016518 -3.853362 0.632897 7 H -1.061141 -4.198418 -0.831059 8 H 0.201772 -3.127491 0.832555 9 C 0.225313 -2.077795 0.527056 10 Mg 0.936896 -0.260253 0.050422 11 H 1.219381 -2.188934 0.049611 12 H 0.247849 -1.657847 1.553317 13 Br 3.294017 -0.021800 -0.028693 14 H -4.964731 0.572742 1.014029 15 C -4.508592 1.061508 0.149057 16 Mg -2.475900 0.565255 0.126872 17 H -4.716469 2.128888 0.191605 18 H -4.970187 0.644634 -0.750698 19 Br -0.348499 1.741100 -0.105989 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.628315626 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.080817 -0.030317 -0.017979 -0.007084 -0.002256 0.002188 0.003073 0.003131 0.003716 0.004312 0.009010 0.012707 0.014050 0.016024 0.018162 0.019592 0.023032 0.036421 0.041262 0.044056 0.046526 0.056410 0.060950 0.074193 0.078854 0.098282 0.102229 0.103625 0.104554 0.113822 0.126230 0.139988 0.144978 0.171327 0.198229 0.213038 0.284885 0.348605 0.454136 0.479144 0.502681 0.514368 0.562185 0.645076 0.727001 0.780144 0.785677 0.834471 0.849795 0.953221 1.447591 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00735062 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.04655283 Calculated Step too Large. Step scaled by 0.397347 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.086959 0.000300 NO Displacement 0.141759 0.001200 NO Energy change -0.020586 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.741848 -3.497986 -0.380548 2 C -1.146855 -2.058072 -0.295858 3 O -2.132068 -1.232947 0.185814 4 H -0.807126 -1.766019 -1.295341 5 H -2.656344 -3.452681 -0.961883 6 H -2.002680 -3.838169 0.621649 7 H -1.052169 -4.198826 -0.837327 8 H 0.202035 -3.140802 0.878794 9 C 0.207512 -2.116335 0.538156 10 Mg 1.011912 -0.257808 0.072862 11 H 1.193299 -2.181456 0.032732 12 H 0.235525 -1.599404 1.523735 13 Br 3.341433 -0.028957 -0.034234 14 H -4.979938 0.581805 1.015574 15 C -4.528478 1.076037 0.152449 16 Mg -2.495935 0.537844 0.137324 17 H -4.740850 2.139235 0.193862 18 H -4.984166 0.652540 -0.746063 19 Br -0.339724 1.716445 -0.122678 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1169.3239925020 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:08:13 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004856 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:08:13 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1223 shell pairs There are 10123 function pairs Smallest overlap matrix eigenvalue = 2.35E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:08:15 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6639605841 8.72E-03 2 -5748.6411490726 2.39E-04 3 -5748.6414088209 9.58E-05 4 -5748.6414463361 3.20E-05 5 -5748.6414531570 1.03E-05 6 -5748.6414536790 3.00E-06 7 -5748.6414538166 7.72E-07 8 -5748.6414538606 2.52E-07 9 -5748.6414538999 5.66E-08 Convergence criterion met --------------------------------------- SCF time: CPU 45.33 s wall 46.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:09:02 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.583454 2 C 0.180492 3 O -0.745832 4 H 0.183853 5 H 0.245276 6 H 0.219204 7 H 0.179166 8 H 0.347727 9 C -1.028565 10 Mg 0.695039 11 H 0.339092 12 H 0.311743 13 Br -0.373172 14 H 0.181725 15 C -0.987817 16 Mg 0.783517 17 H 0.172022 18 H 0.178183 19 Br -0.298199 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.1018 Y -3.8700 Z 0.3649 Tot 4.4190 Quadrupole Moments (Debye-Ang) XX -131.8021 XY -0.0519 YY -85.2161 XZ 2.3635 YZ -0.0973 ZZ -85.5785 Octapole Moments (Debye-Ang^2) XXX 140.6955 XXY 3.0567 XYY 31.8473 YYY 29.6309 XXZ -7.8497 XYZ -2.4844 YYZ 2.3533 XZZ 19.6468 YZZ 16.5614 ZZZ 2.4466 Hexadecapole Moments (Debye-Ang^3) XXXX -3929.4697 XXXY 123.1446 XXYY -816.3937 XYYY 5.2007 YYYY -1430.7112 XXXZ 37.1073 XXYZ 3.8293 XYYZ 7.6225 YYYZ -21.1664 XXZZ -549.1891 XYZZ -0.6449 YYZZ -273.8353 XZZZ 8.4633 YZZZ -10.9812 ZZZZ -155.9002 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:09:02 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0056381 0.0005845 -0.0195519 0.0069802 -0.0033415 -0.0018908 2 -0.0054419 0.0138074 -0.0107338 0.0029280 -0.0011752 -0.0034591 3 0.0007128 0.0214816 -0.0105665 0.0054709 -0.0005223 0.0035478 7 8 9 10 11 12 1 0.0001731 -0.0027466 0.0005332 -0.0164126 0.0117225 0.0042675 2 0.0005437 0.0028701 0.0527776 -0.0376525 -0.0032223 -0.0018673 3 0.0001005 -0.0101128 -0.0320068 0.0078716 0.0027458 0.0126670 13 14 15 16 17 18 1 0.0049350 0.0013471 -0.0061459 0.0237930 0.0046555 0.0008255 2 0.0025828 -0.0019505 -0.0036508 0.0019475 -0.0008982 -0.0018136 3 0.0000641 0.0010759 -0.0003242 -0.0016172 -0.0000593 -0.0013564 19 1 -0.0040896 2 -0.0055918 3 0.0008275 Max gradient component = 5.278E-02 RMS gradient = 1.200E-02 Gradient time: CPU 27.09 s wall 29.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:09:31 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.882990 Powell 0.117010 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 C -1.741848 -3.497986 -0.380548 2 C -1.146855 -2.058072 -0.295858 3 O -2.132068 -1.232947 0.185814 4 H -0.807126 -1.766019 -1.295341 5 H -2.656344 -3.452681 -0.961883 6 H -2.002680 -3.838169 0.621649 7 H -1.052169 -4.198826 -0.837327 8 H 0.202035 -3.140802 0.878794 9 C 0.207512 -2.116335 0.538156 10 Mg 1.011912 -0.257808 0.072862 11 H 1.193299 -2.181456 0.032732 12 H 0.235525 -1.599404 1.523735 13 Br 3.341433 -0.028957 -0.034234 14 H -4.979938 0.581805 1.015574 15 C -4.528478 1.076037 0.152449 16 Mg -2.495935 0.537844 0.137324 17 H -4.740850 2.139235 0.193862 18 H -4.984166 0.652540 -0.746063 19 Br -0.339724 1.716445 -0.122678 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.641453900 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.071495 -0.019738 -0.015852 -0.003326 -0.002382 0.000967 0.003004 0.003172 0.003438 0.004149 0.010580 0.013519 0.013941 0.017180 0.018311 0.020047 0.022849 0.033679 0.037837 0.046278 0.050905 0.057773 0.061976 0.074066 0.078461 0.099500 0.103031 0.103636 0.104569 0.113247 0.126222 0.139073 0.145627 0.174728 0.198707 0.210756 0.295361 0.351900 0.454337 0.480290 0.502781 0.514172 0.562187 0.643736 0.727037 0.780142 0.785750 0.834497 0.849780 0.952011 1.447632 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00780811 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.03729309 Calculated Step too Large. Step scaled by 0.352689 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.052778 0.000300 NO Displacement 0.133392 0.001200 NO Energy change -0.013138 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.730377 -3.499547 -0.394506 2 C -1.137224 -2.066910 -0.298291 3 O -2.121548 -1.244907 0.200144 4 H -0.810777 -1.762542 -1.299040 5 H -2.643579 -3.454775 -0.975334 6 H -1.993573 -3.833037 0.606981 7 H -1.040959 -4.202447 -0.846420 8 H 0.197155 -3.147289 0.923041 9 C 0.196453 -2.119064 0.569643 10 Mg 1.082231 -0.236614 0.002274 11 H 1.166891 -2.182568 0.043212 12 H 0.195973 -1.602593 1.534936 13 Br 3.396734 -0.037010 -0.054023 14 H -5.002304 0.593911 1.015721 15 C -4.547147 1.089658 0.155422 16 Mg -2.520348 0.518680 0.147633 17 H -4.764193 2.150799 0.196190 18 H -5.001043 0.664175 -0.742813 19 Br -0.338831 1.706525 -0.105749 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1162.7457036236 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:09:32 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004908 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:09:32 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1215 shell pairs There are 10088 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:09:32 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6588872712 9.94E-03 2 -5748.6496425549 1.56E-04 3 -5748.6497759408 6.10E-05 4 -5748.6497928332 2.58E-05 5 -5748.6497968326 7.33E-06 6 -5748.6497971782 2.10E-06 7 -5748.6497972611 5.59E-07 8 -5748.6497972781 1.87E-07 9 -5748.6497971980 4.50E-08 Convergence criterion met --------------------------------------- SCF time: CPU 45.80 s wall 75.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:10:48 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.582088 2 C 0.176591 3 O -0.747637 4 H 0.176531 5 H 0.242911 6 H 0.219160 7 H 0.178022 8 H 0.337395 9 C -0.993262 10 Mg 0.697579 11 H 0.320068 12 H 0.313186 13 Br -0.364309 14 H 0.182141 15 C -0.986238 16 Mg 0.786608 17 H 0.172597 18 H 0.177581 19 Br -0.306836 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.2720 Y -3.7274 Z 0.1328 Tot 4.3673 Quadrupole Moments (Debye-Ang) XX -131.1268 XY -0.0086 YY -86.1460 XZ 2.2437 YZ 0.0318 ZZ -85.5151 Octapole Moments (Debye-Ang^2) XXX 134.8865 XXY 3.7387 XYY 31.1914 YYY 32.4179 XXZ -6.6847 XYZ -2.4964 YYZ 2.9873 XZZ 18.4281 YZZ 16.6912 ZZZ 3.4006 Hexadecapole Moments (Debye-Ang^3) XXXX -3988.0995 XXXY 126.1391 XXYY -829.2494 XYYY 5.9384 YYYY -1440.1619 XXXZ 46.7539 XXYZ 3.5014 XYYZ 9.9832 YYYZ -22.9846 XXZZ -558.9951 XYZZ 0.1678 YYZZ -274.0777 XZZZ 15.3252 YZZZ -12.8891 ZZZZ -157.5365 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:10:48 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0050747 0.0009885 -0.0156525 0.0033167 -0.0025739 -0.0012732 2 -0.0042881 0.0096252 -0.0108144 0.0022431 -0.0011793 -0.0019193 3 -0.0000070 0.0131853 -0.0080282 0.0038338 0.0003694 0.0025170 7 8 9 10 11 12 1 -0.0002595 -0.0027870 0.0037507 -0.0072168 0.0070046 0.0017077 2 0.0008129 -0.0009366 0.0532465 -0.0271850 -0.0034485 -0.0105699 3 0.0003761 -0.0065513 -0.0147985 0.0030454 -0.0006438 0.0067735 13 14 15 16 17 18 1 0.0017746 0.0014799 -0.0063494 0.0201617 0.0037654 0.0010139 2 0.0022375 -0.0019494 -0.0016791 0.0020805 -0.0014697 -0.0018391 3 0.0011379 0.0007702 -0.0003065 -0.0015658 -0.0000525 -0.0009925 19 1 -0.0037767 2 -0.0029673 3 0.0009375 Max gradient component = 5.325E-02 RMS gradient = 9.778E-03 Gradient time: CPU 27.69 s wall 35.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:11:23 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.825334 Powell 0.174666 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 C -1.730377 -3.499547 -0.394506 2 C -1.137224 -2.066910 -0.298291 3 O -2.121548 -1.244907 0.200144 4 H -0.810777 -1.762542 -1.299040 5 H -2.643579 -3.454775 -0.975334 6 H -1.993573 -3.833037 0.606981 7 H -1.040959 -4.202447 -0.846420 8 H 0.197155 -3.147289 0.923041 9 C 0.196453 -2.119064 0.569643 10 Mg 1.082231 -0.236614 0.002274 11 H 1.166891 -2.182568 0.043212 12 H 0.195973 -1.602593 1.534936 13 Br 3.396734 -0.037010 -0.054023 14 H -5.002304 0.593911 1.015721 15 C -4.547147 1.089658 0.155422 16 Mg -2.520348 0.518680 0.147633 17 H -4.764193 2.150799 0.196190 18 H -5.001043 0.664175 -0.742813 19 Br -0.338831 1.706525 -0.105749 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.649797198 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.060890 -0.019757 -0.012025 -0.002648 -0.001768 0.002863 0.003049 0.003305 0.004068 0.004175 0.009839 0.013298 0.014966 0.016662 0.017872 0.019370 0.022692 0.037427 0.042370 0.047667 0.055054 0.059278 0.063087 0.076342 0.082776 0.099010 0.102437 0.103609 0.104610 0.113146 0.126230 0.139370 0.145902 0.174629 0.198322 0.210015 0.299564 0.351966 0.458834 0.480278 0.503891 0.516902 0.564698 0.645957 0.727192 0.780141 0.785799 0.834533 0.849767 0.961071 1.447592 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01203441 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02432540 Calculated Step too Large. Step scaled by 0.322977 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.053247 0.000300 NO Displacement 0.141231 0.001200 NO Energy change -0.008343 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.723690 -3.505906 -0.399975 2 C -1.150031 -2.069969 -0.299360 3 O -2.160574 -1.278119 0.214240 4 H -0.826127 -1.748731 -1.295110 5 H -2.636745 -3.465939 -0.980579 6 H -1.988494 -3.838666 0.600537 7 H -1.031348 -4.207809 -0.847608 8 H 0.189993 -3.138247 0.954167 9 C 0.177970 -2.124205 0.564967 10 Mg 1.156967 -0.214352 0.000972 11 H 1.142027 -2.185643 0.040164 12 H 0.181055 -1.546834 1.504752 13 Br 3.456168 -0.041409 -0.074864 14 H -5.010000 0.602992 1.016180 15 C -4.550577 1.094635 0.155474 16 Mg -2.535641 0.485602 0.127018 17 H -4.766590 2.156012 0.195341 18 H -5.010597 0.670373 -0.740106 19 Br -0.330232 1.690658 -0.057191 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1156.6602712533 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:11:23 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004968 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:11:23 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1207 shell pairs There are 9985 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:11:24 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6489767732 8.70E-03 2 -5748.6527414988 1.49E-04 3 -5748.6528780932 5.20E-05 4 -5748.6528961725 2.14E-05 5 -5748.6528995392 4.56E-06 6 -5748.6528997858 1.48E-06 7 -5748.6528998434 4.34E-07 8 -5748.6528998277 8.91E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.59 s wall 49.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:12:15 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.578395 2 C 0.164602 3 O -0.741060 4 H 0.172687 5 H 0.241012 6 H 0.219832 7 H 0.175688 8 H 0.329759 9 C -0.947186 10 Mg 0.691588 11 H 0.303714 12 H 0.301741 13 Br -0.356060 14 H 0.182759 15 C -0.986045 16 Mg 0.787977 17 H 0.172098 18 H 0.177135 19 Br -0.311846 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.6268 Y -3.4814 Z -0.0587 Tot 4.3617 Quadrupole Moments (Debye-Ang) XX -130.9744 XY -0.1969 YY -87.2059 XZ 2.7124 YZ -0.0135 ZZ -85.7159 Octapole Moments (Debye-Ang^2) XXX 130.9159 XXY 5.3201 XYY 31.2816 YYY 36.6507 XXZ -7.3025 XYZ -2.4375 YYZ 2.5904 XZZ 17.4961 YZZ 17.7130 ZZZ 1.8429 Hexadecapole Moments (Debye-Ang^3) XXXX -4053.6446 XXXY 118.5971 XXYY -843.6349 XYYY -0.7578 YYYY -1446.5513 XXXZ 52.8322 XXYZ 2.0624 XYYZ 11.5489 YYYZ -27.9892 XXZZ -569.3960 XYZZ -1.5107 YYZZ -274.7372 XZZZ 20.3470 YZZZ -17.1732 ZZZZ -157.6452 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:12:15 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0032557 0.0011986 -0.0195196 0.0044942 -0.0022571 -0.0013103 2 -0.0030237 0.0122023 -0.0087352 0.0016761 -0.0004000 -0.0018413 3 0.0017173 0.0110315 -0.0059470 0.0037337 0.0007870 0.0020796 7 8 9 10 11 12 1 -0.0008136 -0.0014675 0.0040348 -0.0015323 0.0036969 0.0023091 2 0.0006881 -0.0015079 0.0374059 -0.0217617 -0.0035113 -0.0050327 3 0.0008233 -0.0073079 -0.0211736 0.0014834 0.0036429 0.0099194 13 14 15 16 17 18 1 -0.0010799 0.0008417 -0.0054865 0.0189730 0.0029298 0.0015341 2 0.0021840 -0.0016917 -0.0014297 -0.0018119 -0.0015469 -0.0018152 3 0.0011333 0.0007310 0.0002779 -0.0033998 0.0000992 -0.0006595 19 1 -0.0032897 2 -0.0000474 3 0.0010283 Max gradient component = 3.741E-02 RMS gradient = 8.226E-03 Gradient time: CPU 25.23 s wall 26.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:12:41 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.876381 Powell 0.123619 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 C -1.723690 -3.505906 -0.399975 2 C -1.150031 -2.069969 -0.299360 3 O -2.160574 -1.278119 0.214240 4 H -0.826127 -1.748731 -1.295110 5 H -2.636745 -3.465939 -0.980579 6 H -1.988494 -3.838666 0.600537 7 H -1.031348 -4.207809 -0.847608 8 H 0.189993 -3.138247 0.954167 9 C 0.177970 -2.124205 0.564967 10 Mg 1.156967 -0.214352 0.000972 11 H 1.142027 -2.185643 0.040164 12 H 0.181055 -1.546834 1.504752 13 Br 3.456168 -0.041409 -0.074864 14 H -5.010000 0.602992 1.016180 15 C -4.550577 1.094635 0.155474 16 Mg -2.535641 0.485602 0.127018 17 H -4.766590 2.156012 0.195341 18 H -5.010597 0.670373 -0.740106 19 Br -0.330232 1.690658 -0.057191 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.652899828 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.048402 -0.015834 -0.009556 -0.003781 -0.000409 0.002439 0.003018 0.003383 0.003867 0.005333 0.009244 0.012998 0.014943 0.015421 0.019161 0.020384 0.023924 0.037765 0.043944 0.047637 0.055310 0.059307 0.063182 0.076400 0.083315 0.100402 0.102389 0.103619 0.104649 0.112870 0.126394 0.139902 0.146239 0.175651 0.198138 0.210067 0.299957 0.352882 0.459604 0.480298 0.503924 0.520421 0.571025 0.648587 0.727794 0.780143 0.785803 0.834547 0.849802 0.960703 1.447817 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01551423 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02393555 Calculated Step too Large. Step scaled by 0.225898 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.037406 0.000300 NO Displacement 0.197015 0.001200 NO Energy change -0.003103 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.718384 -3.507322 -0.410332 2 C -1.157238 -2.068952 -0.297043 3 O -2.180925 -1.293644 0.228370 4 H -0.837927 -1.728684 -1.288153 5 H -2.629999 -3.469900 -0.992218 6 H -1.984849 -3.842790 0.588232 7 H -1.021905 -4.205454 -0.856850 8 H 0.187641 -3.137275 0.963125 9 C 0.163653 -2.122475 0.570737 10 Mg 1.208574 -0.193489 0.036178 11 H 1.122613 -2.171965 0.033706 12 H 0.160156 -1.547796 1.500375 13 Br 3.500631 -0.041699 -0.059022 14 H -5.017085 0.606317 1.019845 15 C -4.552378 1.098362 0.162460 16 Mg -2.547022 0.470600 0.175171 17 H -4.768970 2.159804 0.200861 18 H -5.011161 0.675601 -0.734976 19 Br -0.331895 1.655206 -0.161447 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1153.4544661021 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:12:41 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004977 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:12:41 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1205 shell pairs There are 9963 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:12:42 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6545169068 1.31E-02 2 -5748.6541824144 1.16E-04 3 -5748.6542735204 3.64E-05 4 -5748.6542844540 1.27E-05 5 -5748.6542857564 2.98E-06 6 -5748.6542859086 1.03E-06 7 -5748.6542859855 3.50E-07 8 -5748.6542859738 1.24E-07 9 -5748.6542859233 3.16E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.46 s wall 43.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:13:25 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.578129 2 C 0.162021 3 O -0.740417 4 H 0.175080 5 H 0.240258 6 H 0.218600 7 H 0.174497 8 H 0.325284 9 C -0.924766 10 Mg 0.690088 11 H 0.293462 12 H 0.295701 13 Br -0.352486 14 H 0.182431 15 C -0.986694 16 Mg 0.790408 17 H 0.171912 18 H 0.178290 19 Br -0.315540 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.8232 Y -3.2662 Z 0.3562 Tot 4.3318 Quadrupole Moments (Debye-Ang) XX -130.8718 XY -0.3714 YY -87.7695 XZ 2.3232 YZ 0.2529 ZZ -85.6605 Octapole Moments (Debye-Ang^2) XXX 127.2904 XXY 6.6400 XYY 31.1856 YYY 40.1796 XXZ -6.4160 XYZ -2.7121 YYZ 3.1684 XZZ 16.6842 YZZ 18.5690 ZZZ 4.9252 Hexadecapole Moments (Debye-Ang^3) XXXX -4102.8453 XXXY 113.6598 XXYY -852.1129 XYYY -5.2270 YYYY -1440.8792 XXXZ 49.3600 XXYZ 5.3412 XYYZ 11.3202 YYYZ -19.4223 XXZZ -577.2527 XYZZ -2.5184 YYZZ -273.3858 XZZZ 17.8999 YZZZ -7.9830 ZZZZ -161.1932 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:13:25 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0024302 0.0026257 -0.0209033 0.0045107 -0.0018927 -0.0011301 2 -0.0030802 0.0112288 -0.0067247 0.0021216 -0.0001763 -0.0012744 3 0.0015753 0.0102414 -0.0064392 0.0024365 0.0011514 0.0018184 7 8 9 10 11 12 1 -0.0011212 -0.0013919 0.0026433 0.0011092 0.0036572 0.0019301 2 0.0004677 -0.0024427 0.0381408 -0.0183846 -0.0036491 -0.0091405 3 0.0010202 -0.0060353 -0.0142914 0.0021314 0.0027926 0.0047475 13 14 15 16 17 18 1 -0.0024311 0.0018083 -0.0044135 0.0171787 0.0026310 0.0004424 2 0.0020904 -0.0019091 -0.0017096 -0.0023969 -0.0014363 -0.0015822 3 0.0003924 0.0003827 -0.0004789 -0.0001587 -0.0002260 -0.0007998 19 1 -0.0028227 2 -0.0001425 3 -0.0002604 Max gradient component = 3.814E-02 RMS gradient = 7.705E-03 Gradient time: CPU 24.97 s wall 26.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:13:51 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.729103 Powell 0.270897 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 8 Coordinates (Angstroms) ATOM X Y Z 1 C -1.718384 -3.507322 -0.410332 2 C -1.157238 -2.068952 -0.297043 3 O -2.180925 -1.293644 0.228370 4 H -0.837927 -1.728684 -1.288153 5 H -2.629999 -3.469900 -0.992218 6 H -1.984849 -3.842790 0.588232 7 H -1.021905 -4.205454 -0.856850 8 H 0.187641 -3.137275 0.963125 9 C 0.163653 -2.122475 0.570737 10 Mg 1.208574 -0.193489 0.036178 11 H 1.122613 -2.171965 0.033706 12 H 0.160156 -1.547796 1.500375 13 Br 3.500631 -0.041699 -0.059022 14 H -5.017085 0.606317 1.019845 15 C -4.552378 1.098362 0.162460 16 Mg -2.547022 0.470600 0.175171 17 H -4.768970 2.159804 0.200861 18 H -5.011161 0.675601 -0.734976 19 Br -0.331895 1.655206 -0.161447 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.654285923 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.041870 -0.011719 -0.005351 -0.000556 0.001574 0.002365 0.003197 0.003390 0.004286 0.005149 0.009110 0.013146 0.014844 0.015293 0.019206 0.023824 0.028430 0.037621 0.044027 0.047631 0.055281 0.059428 0.063240 0.076393 0.083332 0.100395 0.102358 0.103625 0.104654 0.112867 0.126737 0.139932 0.146632 0.175649 0.198001 0.210042 0.302773 0.353224 0.460763 0.480328 0.504192 0.521593 0.574458 0.648559 0.727811 0.780145 0.785814 0.834569 0.849867 0.965068 1.448840 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01893557 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01438426 Calculated Step too Large. Step scaled by 0.194874 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.038141 0.000300 NO Displacement 0.161006 0.001200 NO Energy change -0.001386 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.720645 -3.515218 -0.410644 2 C -1.162921 -2.077461 -0.302097 3 O -2.209958 -1.295870 0.143169 4 H -0.813889 -1.761077 -1.289837 5 H -2.631257 -3.479217 -0.993561 6 H -1.983218 -3.844270 0.590171 7 H -1.021255 -4.210712 -0.856185 8 H 0.189443 -3.130624 0.965319 9 C 0.140874 -2.115106 0.594140 10 Mg 1.236120 -0.192422 -0.022005 11 H 1.116766 -2.121901 0.065678 12 H 0.126077 -1.533120 1.517793 13 Br 3.523627 -0.047757 -0.081398 14 H -5.012669 0.602882 1.023039 15 C -4.550626 1.099617 0.167247 16 Mg -2.546331 0.470999 0.208622 17 H -4.769858 2.160207 0.206788 18 H -5.006213 0.675942 -0.731492 19 Br -0.320535 1.649553 -0.115727 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1151.5928590679 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:13:51 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005002 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:13:51 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1205 shell pairs There are 9926 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:13:51 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6520619159 7.20E-03 2 -5748.6522940504 1.98E-04 3 -5748.6525837315 8.01E-05 4 -5748.6526307885 4.32E-05 5 -5748.6526394181 8.72E-06 6 -5748.6526401925 2.61E-06 7 -5748.6526402420 6.56E-07 8 -5748.6526402399 1.17E-07 9 -5748.6526402858 3.70E-08 Convergence criterion met --------------------------------------- SCF time: CPU 43.15 s wall 44.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:14:35 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.577781 2 C 0.167609 3 O -0.744687 4 H 0.173406 5 H 0.242751 6 H 0.215270 7 H 0.173337 8 H 0.320973 9 C -0.898829 10 Mg 0.679751 11 H 0.282040 12 H 0.291011 13 Br -0.348648 14 H 0.181102 15 C -0.985656 16 Mg 0.793468 17 H 0.171145 18 H 0.179628 19 Br -0.315889 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.9852 Y -3.1475 Z 0.4907 Tot 4.3656 Quadrupole Moments (Debye-Ang) XX -131.1124 XY -0.4214 YY -88.2081 XZ 1.2903 YZ -0.0059 ZZ -85.5104 Octapole Moments (Debye-Ang^2) XXX 126.9546 XXY 7.4623 XYY 30.8024 YYY 42.6813 XXZ -3.9820 XYZ -1.9961 YYZ 3.3020 XZZ 15.6857 YZZ 18.7913 ZZZ 5.0274 Hexadecapole Moments (Debye-Ang^3) XXXX -4131.2714 XXXY 110.7929 XXYY -857.5597 XYYY -8.0545 YYYY -1448.2465 XXXZ 56.9125 XXYZ 1.0847 XYYZ 13.2472 YYYZ -24.9720 XXZZ -580.3249 XYZZ -2.6753 YYZZ -273.6309 XZZZ 23.7359 YZZZ -14.1709 ZZZZ -160.9197 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:14:35 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0039773 0.0015433 -0.0190405 0.0030959 -0.0020740 -0.0002301 2 -0.0022071 0.0122794 -0.0099914 0.0021097 -0.0002404 0.0001101 3 0.0006085 0.0170450 -0.0124286 0.0038983 0.0009511 0.0015763 7 8 9 10 11 12 1 -0.0011282 -0.0018577 -0.0027149 0.0033415 0.0088144 0.0029427 2 0.0011633 0.0007771 0.0293823 -0.0183771 -0.0001605 -0.0078329 3 0.0004324 -0.0077325 -0.0106918 0.0005284 0.0005067 0.0045350 13 14 15 16 17 18 1 -0.0036746 0.0028457 -0.0046598 0.0171086 0.0028988 -0.0004636 2 0.0021458 -0.0022156 -0.0019013 -0.0022948 -0.0014417 -0.0014479 3 0.0010931 0.0001203 -0.0013315 0.0028010 -0.0005855 -0.0009808 19 1 -0.0027701 2 0.0001429 3 -0.0003455 Max gradient component = 2.938E-02 RMS gradient = 7.345E-03 Gradient time: CPU 24.46 s wall 25.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:15:01 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.775935 Powell 0.224065 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 9 Coordinates (Angstroms) ATOM X Y Z 1 C -1.720645 -3.515218 -0.410644 2 C -1.162921 -2.077461 -0.302097 3 O -2.209958 -1.295870 0.143169 4 H -0.813889 -1.761077 -1.289837 5 H -2.631257 -3.479217 -0.993561 6 H -1.983218 -3.844270 0.590171 7 H -1.021255 -4.210712 -0.856185 8 H 0.189443 -3.130624 0.965319 9 C 0.140874 -2.115106 0.594140 10 Mg 1.236120 -0.192422 -0.022005 11 H 1.116766 -2.121901 0.065678 12 H 0.126077 -1.533120 1.517793 13 Br 3.523627 -0.047757 -0.081398 14 H -5.012669 0.602882 1.023039 15 C -4.550626 1.099617 0.167247 16 Mg -2.546331 0.470999 0.208622 17 H -4.769858 2.160207 0.206788 18 H -5.006213 0.675942 -0.731492 19 Br -0.320535 1.649553 -0.115727 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.652640286 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.036964 -0.005373 -0.003308 -0.000510 0.001575 0.002411 0.003262 0.003478 0.004461 0.006352 0.009061 0.013290 0.015107 0.016853 0.019203 0.025253 0.031251 0.039438 0.043968 0.048836 0.055232 0.060638 0.064210 0.076405 0.083411 0.100383 0.103287 0.103633 0.104768 0.112976 0.126733 0.143456 0.149936 0.175747 0.198139 0.210191 0.303337 0.357428 0.460783 0.480365 0.504194 0.521587 0.578280 0.651199 0.728004 0.780152 0.785815 0.835086 0.849872 0.965806 1.451942 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01963221 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01256842 Calculated Step too Large. Step scaled by 0.301026 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.029382 0.000300 NO Displacement 0.114079 0.001200 NO Energy change 0.001646 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.723839 -3.512633 -0.406406 2 C -1.182075 -2.068057 -0.287847 3 O -2.246575 -1.324090 0.203537 4 H -0.856577 -1.723142 -1.275430 5 H -2.639884 -3.481041 -0.980521 6 H -1.975524 -3.839640 0.597938 7 H -1.023600 -4.201659 -0.858284 8 H 0.198750 -3.136025 0.931075 9 C 0.135023 -2.110844 0.588260 10 Mg 1.263959 -0.174923 0.000205 11 H 1.106456 -2.098812 0.037646 12 H 0.127912 -1.568147 1.521392 13 Br 3.546743 -0.039364 -0.066438 14 H -4.994740 0.597767 1.016513 15 C -4.539767 1.096059 0.157977 16 Mg -2.538248 0.449049 0.165247 17 H -4.763257 2.155926 0.197668 18 H -4.994740 0.667701 -0.738323 19 Br -0.316483 1.646320 -0.125191 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1149.7733237374 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:15:01 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005023 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:15:01 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1201 shell pairs There are 9843 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:15:01 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6357490352 3.75E-03 2 -5748.6496990367 1.82E-04 3 -5748.6499052358 7.07E-05 4 -5748.6499351648 2.91E-05 5 -5748.6499420560 5.67E-06 6 -5748.6499424447 1.86E-06 7 -5748.6499425147 5.91E-07 8 -5748.6499425381 1.91E-07 9 -5748.6499424905 4.52E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.28 s wall 41.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:15:43 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.574987 2 C 0.152607 3 O -0.735609 4 H 0.172532 5 H 0.241604 6 H 0.217386 7 H 0.171776 8 H 0.320682 9 C -0.889917 10 Mg 0.678888 11 H 0.275369 12 H 0.294266 13 Br -0.346109 14 H 0.182555 15 C -0.984906 16 Mg 0.789548 17 H 0.170419 18 H 0.178293 19 Br -0.314399 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 3.2377 Y -3.0321 Z 0.2240 Tot 4.4415 Quadrupole Moments (Debye-Ang) XX -131.5811 XY -0.5561 YY -88.6485 XZ 2.1615 YZ 0.1201 ZZ -85.6785 Octapole Moments (Debye-Ang^2) XXX 126.9643 XXY 8.0075 XYY 31.4185 YYY 43.8355 XXZ -6.2075 XYZ -2.4797 YYZ 2.9609 XZZ 15.8127 YZZ 18.9198 ZZZ 4.1713 Hexadecapole Moments (Debye-Ang^3) XXXX -4158.6833 XXXY 99.8339 XXYY -863.3527 XYYY -16.7884 YYYY -1447.1449 XXXZ 52.7773 XXYZ 4.4011 XYYZ 12.1243 YYYZ -21.1546 XXZZ -584.5148 XYZZ -5.4857 YYZZ -273.2473 XZZZ 19.8682 YZZZ -10.6262 ZZZZ -159.5944 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:15:43 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0035395 0.0036740 -0.0239174 0.0037689 -0.0018689 -0.0001549 2 -0.0035541 0.0142460 -0.0072934 0.0022589 0.0000189 0.0007990 3 0.0008336 0.0147588 -0.0094178 0.0024165 0.0010086 0.0020831 7 8 9 10 11 12 1 -0.0016586 -0.0024219 -0.0054126 0.0044927 0.0119846 0.0028003 2 0.0013986 0.0011495 0.0333451 -0.0177127 -0.0001896 -0.0138511 3 0.0007774 -0.0067769 -0.0010591 0.0001133 -0.0018732 -0.0020397 13 14 15 16 17 18 1 -0.0046871 0.0022558 -0.0056853 0.0195030 0.0026100 0.0009080 2 0.0020654 -0.0019329 -0.0019630 -0.0072007 -0.0011564 -0.0016772 3 0.0008398 0.0002379 -0.0003137 -0.0005622 -0.0002203 -0.0007166 19 1 -0.0026511 2 0.0012498 3 -0.0000896 Max gradient component = 3.335E-02 RMS gradient = 7.969E-03 Gradient time: CPU 24.31 s wall 25.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:16:08 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.931294 Powell 0.068706 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 10 Coordinates (Angstroms) ATOM X Y Z 1 C -1.723839 -3.512633 -0.406406 2 C -1.182075 -2.068057 -0.287847 3 O -2.246575 -1.324090 0.203537 4 H -0.856577 -1.723142 -1.275430 5 H -2.639884 -3.481041 -0.980521 6 H -1.975524 -3.839640 0.597938 7 H -1.023600 -4.201659 -0.858284 8 H 0.198750 -3.136025 0.931075 9 C 0.135023 -2.110844 0.588260 10 Mg 1.263959 -0.174923 0.000205 11 H 1.106456 -2.098812 0.037646 12 H 0.127912 -1.568147 1.521392 13 Br 3.546743 -0.039364 -0.066438 14 H -4.994740 0.597767 1.016513 15 C -4.539767 1.096059 0.157977 16 Mg -2.538248 0.449049 0.165247 17 H -4.763257 2.155926 0.197668 18 H -4.994740 0.667701 -0.738323 19 Br -0.316483 1.646320 -0.125191 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.649942490 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.022744 -0.005543 -0.002141 0.000596 0.001090 0.002988 0.003379 0.003572 0.005799 0.006691 0.008711 0.012571 0.015153 0.018113 0.019955 0.025179 0.032718 0.040474 0.045918 0.048871 0.055047 0.061055 0.064168 0.076628 0.083120 0.100359 0.103559 0.103637 0.104826 0.113571 0.127212 0.143019 0.150315 0.175940 0.199174 0.210019 0.305004 0.358496 0.460829 0.480393 0.504430 0.521911 0.589050 0.650989 0.728058 0.780157 0.785834 0.835125 0.849918 0.967997 1.453641 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01623470 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02828767 Calculated Step too Large. Step scaled by 0.279790 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.033345 0.000300 NO Displacement 0.116054 0.001200 NO Energy change 0.002698 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.713936 -3.516248 -0.414562 2 C -1.162895 -2.077107 -0.316515 3 O -2.221326 -1.308288 0.142124 4 H -0.806171 -1.760179 -1.303040 5 H -2.623203 -3.483888 -0.998676 6 H -1.981718 -3.828836 0.591504 7 H -1.015668 -4.219682 -0.848293 8 H 0.180201 -3.131523 0.978005 9 C 0.128201 -2.113714 0.610431 10 Mg 1.236251 -0.178894 -0.030642 11 H 1.104905 -2.115011 0.078262 12 H 0.101793 -1.546524 1.524880 13 Br 3.524035 -0.047332 -0.101149 14 H -5.013576 0.603044 1.030462 15 C -4.540613 1.101547 0.180420 16 Mg -2.544714 0.457424 0.157559 17 H -4.772435 2.160981 0.220152 18 H -4.980612 0.673738 -0.723104 19 Br -0.314985 1.664937 -0.098801 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1150.4737315446 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:16:08 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005011 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:16:08 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1206 shell pairs There are 9927 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:16:09 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6595684402 5.18E-03 2 -5748.6529051246 1.49E-04 3 -5748.6530448901 5.60E-05 4 -5748.6530628290 2.51E-05 5 -5748.6530665475 6.04E-06 6 -5748.6530667529 2.50E-06 7 -5748.6530667470 5.95E-07 8 -5748.6530666949 1.17E-07 9 -5748.6530666291 3.28E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.87 s wall 126.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:18:16 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.575259 2 C 0.155315 3 O -0.741193 4 H 0.172070 5 H 0.241721 6 H 0.217111 7 H 0.173239 8 H 0.318349 9 C -0.890605 10 Mg 0.681456 11 H 0.275702 12 H 0.294655 13 Br -0.348295 14 H 0.182833 15 C -0.987226 16 Mg 0.794676 17 H 0.171104 18 H 0.178919 19 Br -0.314570 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.9978 Y -3.1198 Z 0.1794 Tot 4.3304 Quadrupole Moments (Debye-Ang) XX -131.1289 XY -0.3126 YY -88.5139 XZ 2.2190 YZ -0.2096 ZZ -85.5727 Octapole Moments (Debye-Ang^2) XXX 126.3859 XXY 7.5406 XYY 31.1339 YYY 42.3861 XXZ -4.9947 XYZ -1.5471 YYZ 3.8020 XZZ 15.8844 YZZ 18.2825 ZZZ 5.9538 Hexadecapole Moments (Debye-Ang^3) XXXX -4121.4793 XXXY 105.7243 XXYY -859.3409 XYYY -10.6777 YYYY -1454.9381 XXXZ 63.3598 XXYZ -0.2648 XYYZ 14.4280 YYYZ -26.6199 XXZZ -580.5661 XYZZ -3.1631 YYZZ -274.6329 XZZZ 27.7121 YZZZ -16.0411 ZZZZ -161.5729 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:18:16 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0025014 0.0013557 -0.0220121 0.0035969 -0.0015700 -0.0005155 2 -0.0019097 0.0137662 -0.0074728 0.0012822 0.0004874 0.0001504 3 0.0008121 0.0072027 -0.0069204 0.0020598 0.0014060 0.0027563 7 8 9 10 11 12 1 -0.0014371 -0.0012220 -0.0037899 0.0033504 0.0085855 0.0031944 2 0.0009558 0.0005317 0.0336316 -0.0162869 -0.0006226 -0.0148315 3 0.0005484 -0.0061593 0.0039621 -0.0001802 -0.0020301 -0.0030720 13 14 15 16 17 18 1 -0.0036331 0.0009105 -0.0035169 0.0169219 0.0018244 0.0020140 2 0.0021426 -0.0016398 -0.0027480 -0.0064016 -0.0004498 -0.0017494 3 0.0011645 0.0008496 -0.0014123 -0.0012902 0.0003499 -0.0001933 19 1 -0.0015557 2 0.0011641 3 0.0001462 Max gradient component = 3.363E-02 RMS gradient = 7.328E-03 Gradient time: CPU 24.93 s wall 44.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:19:01 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.972068 Powell 0.027932 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 11 Coordinates (Angstroms) ATOM X Y Z 1 C -1.713936 -3.516248 -0.414562 2 C -1.162895 -2.077107 -0.316515 3 O -2.221326 -1.308288 0.142124 4 H -0.806171 -1.760179 -1.303040 5 H -2.623203 -3.483888 -0.998676 6 H -1.981718 -3.828836 0.591504 7 H -1.015668 -4.219682 -0.848293 8 H 0.180201 -3.131523 0.978005 9 C 0.128201 -2.113714 0.610431 10 Mg 1.236251 -0.178894 -0.030642 11 H 1.104905 -2.115011 0.078262 12 H 0.101793 -1.546524 1.524880 13 Br 3.524035 -0.047332 -0.101149 14 H -5.013576 0.603044 1.030462 15 C -4.540613 1.101547 0.180420 16 Mg -2.544714 0.457424 0.157559 17 H -4.772435 2.160981 0.220152 18 H -4.980612 0.673738 -0.723104 19 Br -0.314985 1.664937 -0.098801 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.653066629 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.016512 -0.005158 -0.000399 -0.000052 0.001321 0.002883 0.003408 0.003618 0.004841 0.006792 0.009272 0.012525 0.015021 0.017798 0.019624 0.025171 0.033179 0.040373 0.046126 0.048892 0.055081 0.061173 0.064142 0.076590 0.083050 0.100340 0.103543 0.103749 0.104864 0.113470 0.127278 0.143130 0.151638 0.175940 0.198803 0.210078 0.305003 0.358311 0.460810 0.480512 0.504437 0.521895 0.589623 0.652837 0.728164 0.780307 0.785891 0.835177 0.849917 0.970788 1.453799 **WARNING** Magnitude of eigenvalue 4 too small. Replaced by -0.000100 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.02045363 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02286875 Calculated Step too Large. Step scaled by 0.265900 Step Taken. Stepsize is 0.300000 Maximum Tolerance Cnvgd? Gradient 0.033632 0.000300 NO Displacement 0.135193 0.001200 NO Energy change -0.003124 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.710880 -3.513786 -0.417452 2 C -1.141572 -2.082492 -0.337924 3 O -2.202543 -1.290708 0.070583 4 H -0.754897 -1.796081 -1.326273 5 H -2.611941 -3.472833 -1.013892 6 H -2.001354 -3.811984 0.587292 7 H -1.019211 -4.234940 -0.833632 8 H 0.153571 -3.132609 0.997117 9 C 0.134479 -2.120259 0.626030 10 Mg 1.202336 -0.189294 -0.068469 11 H 1.123428 -2.142020 0.133909 12 H 0.093447 -1.541696 1.538730 13 Br 3.495453 -0.037588 -0.115101 14 H -5.020187 0.594470 1.041885 15 C -4.544735 1.102276 0.200125 16 Mg -2.538314 0.470526 0.172526 17 H -4.777888 2.160203 0.241447 18 H -4.976209 0.679059 -0.710757 19 Br -0.319451 1.694203 -0.107126 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1150.5811652524 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:19:01 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004999 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:19:01 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1207 shell pairs There are 9963 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:19:02 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6523751883 5.20E-03 2 -5748.6532756952 1.59E-04 3 -5748.6534500608 5.71E-05 4 -5748.6534743359 2.54E-05 5 -5748.6534780943 6.44E-06 6 -5748.6534783622 2.81E-06 7 -5748.6534783644 6.99E-07 8 -5748.6534783576 1.51E-07 9 -5748.6534783421 3.83E-08 Convergence criterion met --------------------------------------- SCF time: CPU 43.72 s wall 143.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:21:32 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.575915 2 C 0.156597 3 O -0.743559 4 H 0.172231 5 H 0.243830 6 H 0.216959 7 H 0.174164 8 H 0.321557 9 C -0.908634 10 Mg 0.689690 11 H 0.282173 12 H 0.293808 13 Br -0.349926 14 H 0.181919 15 C -0.984672 16 Mg 0.795075 17 H 0.171400 18 H 0.178644 19 Br -0.315341 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.8678 Y -3.3076 Z 0.2800 Tot 4.3867 Quadrupole Moments (Debye-Ang) XX -131.0877 XY -0.1508 YY -88.1975 XZ 1.6916 YZ -0.4394 ZZ -85.5066 Octapole Moments (Debye-Ang^2) XXX 128.8671 XXY 5.9520 XYY 30.9478 YYY 38.8154 XXZ -3.1781 XYZ -0.6235 YYZ 4.7863 XZZ 16.2056 YZZ 17.2645 ZZZ 8.3624 Hexadecapole Moments (Debye-Ang^3) XXXX -4088.1672 XXXY 109.7609 XXYY -853.8478 XYYY -6.9314 YYYY -1462.4864 XXXZ 69.0271 XXYZ -3.9251 XYYZ 15.2375 YYYZ -28.4177 XXZZ -576.2770 XYZZ -1.7909 YYZZ -276.7989 XZZZ 30.9877 YZZZ -17.6023 ZZZZ -164.2414 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:21:33 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0019275 0.0004223 -0.0234719 0.0040386 -0.0018088 -0.0011661 2 -0.0003526 0.0120763 -0.0084973 0.0013120 0.0008269 -0.0004714 3 0.0014947 0.0076022 -0.0075876 0.0004600 0.0015955 0.0027914 7 8 9 10 11 12 1 -0.0012504 -0.0012827 0.0018842 0.0036218 0.0048185 0.0031889 2 0.0006910 0.0033852 0.0283669 -0.0166145 -0.0019381 -0.0123582 3 0.0001849 -0.0082247 0.0006715 -0.0003318 0.0007729 -0.0000546 13 14 15 16 17 18 1 -0.0023628 0.0013968 -0.0050613 0.0174296 0.0021491 0.0015706 2 0.0023426 -0.0019117 -0.0012761 -0.0056814 -0.0010512 -0.0017803 3 0.0015321 0.0003088 -0.0005169 0.0003651 -0.0002752 -0.0006723 19 1 -0.0021890 2 0.0029319 3 -0.0001160 Max gradient component = 2.837E-02 RMS gradient = 6.888E-03 Gradient time: CPU 25.95 s wall 76.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:22:52 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.963924 Powell 0.036076 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 12 Coordinates (Angstroms) ATOM X Y Z 1 C -1.710880 -3.513786 -0.417452 2 C -1.141572 -2.082492 -0.337924 3 O -2.202543 -1.290708 0.070583 4 H -0.754897 -1.796081 -1.326273 5 H -2.611941 -3.472833 -1.013892 6 H -2.001354 -3.811984 0.587292 7 H -1.019211 -4.234940 -0.833632 8 H 0.153571 -3.132609 0.997117 9 C 0.134479 -2.120259 0.626030 10 Mg 1.202336 -0.189294 -0.068469 11 H 1.123428 -2.142020 0.133909 12 H 0.093447 -1.541696 1.538730 13 Br 3.495453 -0.037588 -0.115101 14 H -5.020187 0.594470 1.041885 15 C -4.544735 1.102276 0.200125 16 Mg -2.538314 0.470526 0.172526 17 H -4.777888 2.160203 0.241447 18 H -4.976209 0.679059 -0.710757 19 Br -0.319451 1.694203 -0.107126 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.653478342 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.010221 -0.005293 -0.001235 0.000621 0.001207 0.002864 0.003468 0.003633 0.004233 0.007449 0.009426 0.012181 0.014920 0.018311 0.019638 0.025950 0.034254 0.040345 0.046106 0.049498 0.055319 0.061184 0.064237 0.076585 0.083051 0.100335 0.103503 0.103774 0.104848 0.113322 0.127251 0.143102 0.151654 0.175961 0.198815 0.210239 0.305213 0.359133 0.460844 0.480920 0.504807 0.522121 0.591802 0.652899 0.728486 0.780362 0.785976 0.835175 0.849937 0.971217 1.453885 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.02535710 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02249318 Calculated Step too Large. Step scaled by 0.219383 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.028367 0.000300 NO Displacement 0.090301 0.001200 NO Energy change -0.000412 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.714559 -3.513367 -0.411078 2 C -1.161734 -2.082887 -0.330102 3 O -2.222279 -1.308700 0.116926 4 H -0.802682 -1.772047 -1.319176 5 H -2.631439 -3.478176 -0.984506 6 H -1.981958 -3.829078 0.594676 7 H -1.025640 -4.223533 -0.850012 8 H 0.156338 -3.123331 0.976797 9 C 0.132777 -2.115246 0.605425 10 Mg 1.240902 -0.175374 -0.049706 11 H 1.098082 -2.147040 0.086986 12 H 0.109782 -1.531574 1.522674 13 Br 3.534385 -0.024971 -0.080606 14 H -5.016947 0.596629 1.029909 15 C -4.538865 1.099870 0.186560 16 Mg -2.538941 0.458570 0.195514 17 H -4.774368 2.157453 0.218331 18 H -4.961460 0.665526 -0.723484 19 Br -0.317862 1.681718 -0.106108 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1147.8242535474 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:22:54 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005033 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:22:54 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1201 shell pairs There are 9843 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:23:06 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6507464534 4.00E-03 2 -5748.6525733796 1.28E-04 3 -5748.6526764675 4.76E-05 4 -5748.6526903237 1.95E-05 5 -5748.6526930453 3.73E-06 6 -5748.6526932502 1.14E-06 7 -5748.6526932733 4.25E-07 8 -5748.6526933280 1.17E-07 9 -5748.6526933013 2.91E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.65 s wall 118.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:25:07 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.576863 2 C 0.157042 3 O -0.741082 4 H 0.172585 5 H 0.243774 6 H 0.216709 7 H 0.173102 8 H 0.322006 9 C -0.902468 10 Mg 0.693314 11 H 0.277878 12 H 0.289551 13 Br -0.348516 14 H 0.182324 15 C -0.985511 16 Mg 0.793368 17 H 0.171278 18 H 0.178761 19 Br -0.317253 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 3.0292 Y -3.2137 Z 0.2505 Tot 4.4234 Quadrupole Moments (Debye-Ang) XX -131.3080 XY -0.3363 YY -88.5385 XZ 1.4813 YZ -0.1646 ZZ -85.5120 Octapole Moments (Debye-Ang^2) XXX 125.6681 XXY 6.2258 XYY 30.6466 YYY 39.7317 XXZ -4.5185 XYZ -1.1935 YYZ 3.4639 XZZ 15.5562 YZZ 17.5887 ZZZ 5.3165 Hexadecapole Moments (Debye-Ang^3) XXXX -4132.6567 XXXY 101.2579 XXYY -860.4368 XYYY -14.3686 YYYY -1460.1956 XXXZ 60.2075 XXYZ -1.4720 XYYZ 13.3300 YYYZ -27.2173 XXZZ -581.8732 XYZZ -4.5923 YYZZ -276.1641 XZZZ 25.0159 YZZZ -16.4827 ZZZZ -162.0210 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:25:07 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001010 0.0001668 -0.0227919 0.0036259 -0.0023089 -0.0015070 2 0.0026966 0.0086090 -0.0088511 0.0019885 0.0008093 -0.0008910 3 0.0025482 0.0057255 -0.0077131 0.0011382 0.0019121 0.0024576 7 8 9 10 11 12 1 -0.0012232 -0.0016395 0.0066927 0.0040109 -0.0005721 0.0026269 2 0.0008371 0.0059226 0.0246059 -0.0158270 -0.0036568 -0.0101963 3 0.0004549 -0.0102458 -0.0027103 -0.0009161 0.0032599 0.0035299 13 14 15 16 17 18 1 -0.0018975 0.0018578 -0.0047522 0.0167497 0.0022467 0.0014872 2 0.0025099 -0.0020753 -0.0012323 -0.0058249 -0.0009536 -0.0020289 3 0.0013778 0.0004461 -0.0009376 0.0007929 -0.0001316 -0.0008153 19 1 -0.0026711 2 0.0035583 3 -0.0001732 Max gradient component = 2.461E-02 RMS gradient = 6.523E-03 Gradient time: CPU 25.74 s wall 61.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:26:09 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.977598 Powell 0.022402 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 13 Coordinates (Angstroms) ATOM X Y Z 1 C -1.714559 -3.513367 -0.411078 2 C -1.161734 -2.082887 -0.330102 3 O -2.222279 -1.308700 0.116926 4 H -0.802682 -1.772047 -1.319176 5 H -2.631439 -3.478176 -0.984506 6 H -1.981958 -3.829078 0.594676 7 H -1.025640 -4.223533 -0.850012 8 H 0.156338 -3.123331 0.976797 9 C 0.132777 -2.115246 0.605425 10 Mg 1.240902 -0.175374 -0.049706 11 H 1.098082 -2.147040 0.086986 12 H 0.109782 -1.531574 1.522674 13 Br 3.534385 -0.024971 -0.080606 14 H -5.016947 0.596629 1.029909 15 C -4.538865 1.099870 0.186560 16 Mg -2.538941 0.458570 0.195514 17 H -4.774368 2.157453 0.218331 18 H -4.961460 0.665526 -0.723484 19 Br -0.317862 1.681718 -0.106108 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.652693301 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.006913 -0.004582 -0.003671 0.000441 0.001356 0.002860 0.003472 0.003945 0.004306 0.007468 0.009031 0.011706 0.014803 0.018321 0.019729 0.027504 0.034265 0.040335 0.046217 0.050103 0.055251 0.061291 0.064884 0.076582 0.082990 0.100457 0.103510 0.103764 0.104840 0.113500 0.127555 0.143192 0.151639 0.175962 0.199071 0.211395 0.305571 0.359293 0.460858 0.480931 0.505368 0.522122 0.596539 0.652896 0.728626 0.780363 0.785976 0.835211 0.849938 0.971364 1.453911 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.01625015 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.03427140 Calculated Step too Large. Step scaled by 0.205411 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.024606 0.000300 NO Displacement 0.116524 0.001200 NO Energy change 0.000785 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.720477 -3.517761 -0.398698 2 C -1.162534 -2.088883 -0.334397 3 O -2.199197 -1.291249 0.118894 4 H -0.816764 -1.778868 -1.327221 5 H -2.646266 -3.487109 -0.956395 6 H -1.967011 -3.822200 0.616195 7 H -1.036203 -4.230307 -0.842626 8 H 0.176978 -3.134002 0.973550 9 C 0.133670 -2.127666 0.580046 10 Mg 1.269427 -0.173780 -0.011703 11 H 1.087712 -2.139417 0.025324 12 H 0.126656 -1.528451 1.485789 13 Br 3.563448 -0.019553 -0.064666 14 H -5.031863 0.608915 1.023330 15 C -4.553004 1.106014 0.176814 16 Mg -2.564048 0.471345 0.195277 17 H -4.797206 2.162719 0.196630 18 H -4.974947 0.660448 -0.728732 19 Br -0.304837 1.664250 -0.048393 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1146.1964802666 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:26:09 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005067 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:26:09 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1198 shell pairs There are 9794 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:26:19 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6580079308 4.95E-03 2 -5748.6557870015 1.11E-04 3 -5748.6558741870 4.00E-05 4 -5748.6558873779 1.80E-05 5 -5748.6558890113 4.97E-06 6 -5748.6558892010 1.65E-06 7 -5748.6558892261 4.12E-07 8 -5748.6558892602 1.08E-07 9 -5748.6558893142 2.81E-08 Convergence criterion met --------------------------------------- SCF time: CPU 43.13 s wall 85.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:27:46 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.578798 2 C 0.165415 3 O -0.746004 4 H 0.173154 5 H 0.242378 6 H 0.214733 7 H 0.174015 8 H 0.317088 9 C -0.880008 10 Mg 0.688539 11 H 0.269685 12 H 0.286853 13 Br -0.349413 14 H 0.183669 15 C -0.990624 16 Mg 0.797947 17 H 0.172891 18 H 0.180347 19 Br -0.321866 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.8692 Y -3.1880 Z 0.2797 Tot 4.2981 Quadrupole Moments (Debye-Ang) XX -130.6532 XY -0.4765 YY -88.6264 XZ 1.4388 YZ -0.2559 ZZ -85.5056 Octapole Moments (Debye-Ang^2) XXX 118.9984 XXY 6.4592 XYY 29.5354 YYY 40.4466 XXZ -5.7847 XYZ -1.2722 YYZ 1.9052 XZZ 14.7140 YZZ 17.7323 ZZZ 0.9203 Hexadecapole Moments (Debye-Ang^3) XXXX -4167.9275 XXXY 102.0356 XXYY -865.9699 XYYY -15.6675 YYYY -1461.6785 XXXZ 52.8067 XXYZ -2.7981 XYYZ 11.9694 YYYZ -32.1767 XXZZ -586.7134 XYZZ -4.9361 YYZZ -275.1102 XZZZ 21.2596 YZZZ -21.8593 ZZZZ -158.7907 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:27:47 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0004776 0.0004044 -0.0179747 0.0025615 -0.0016849 -0.0008936 2 0.0015061 0.0071497 -0.0101590 0.0033283 0.0010721 -0.0001229 3 0.0016257 0.0064580 -0.0086553 0.0013643 0.0021518 0.0029544 7 8 9 10 11 12 1 -0.0006261 -0.0021575 -0.0008863 0.0034033 0.0032000 0.0034035 2 0.0005086 0.0011370 0.0261660 -0.0160489 -0.0011085 -0.0105569 3 0.0002735 -0.0064797 -0.0014019 -0.0008049 -0.0001625 0.0020714 13 14 15 16 17 18 1 -0.0014406 0.0019136 -0.0018018 0.0107982 0.0018269 0.0013145 2 0.0026327 -0.0020795 -0.0021146 -0.0009694 -0.0004473 -0.0020714 3 0.0011044 0.0002298 -0.0004213 0.0008508 -0.0002435 -0.0008611 19 1 -0.0018379 2 0.0021779 3 -0.0000540 Max gradient component = 2.617E-02 RMS gradient = 5.841E-03 Gradient time: CPU 25.96 s wall 42.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:28:30 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.908284 Powell 0.091716 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 14 Coordinates (Angstroms) ATOM X Y Z 1 C -1.720477 -3.517761 -0.398698 2 C -1.162534 -2.088883 -0.334397 3 O -2.199197 -1.291249 0.118894 4 H -0.816764 -1.778868 -1.327221 5 H -2.646266 -3.487109 -0.956395 6 H -1.967011 -3.822200 0.616195 7 H -1.036203 -4.230307 -0.842626 8 H 0.176978 -3.134002 0.973550 9 C 0.133670 -2.127666 0.580046 10 Mg 1.269427 -0.173780 -0.011703 11 H 1.087712 -2.139417 0.025324 12 H 0.126656 -1.528451 1.485789 13 Br 3.563448 -0.019553 -0.064666 14 H -5.031863 0.608915 1.023330 15 C -4.553004 1.106014 0.176814 16 Mg -2.564048 0.471345 0.195277 17 H -4.797206 2.162719 0.196630 18 H -4.974947 0.660448 -0.728732 19 Br -0.304837 1.664250 -0.048393 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.655889314 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.019469 -0.003682 0.000166 0.001339 0.002788 0.003230 0.003505 0.004297 0.006716 0.007690 0.010843 0.014565 0.015703 0.019721 0.019814 0.027752 0.034841 0.042559 0.046480 0.051208 0.056800 0.063780 0.066665 0.076578 0.083871 0.100494 0.103657 0.104282 0.105182 0.113470 0.127790 0.143408 0.151778 0.176130 0.199445 0.212243 0.305649 0.359748 0.461029 0.481370 0.505401 0.522121 0.601576 0.654952 0.729778 0.780379 0.786057 0.835215 0.849936 0.974573 1.455267 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00922091 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.02106807 Calculated Step too Large. Step scaled by 0.287212 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.026166 0.000300 NO Displacement 0.110645 0.001200 NO Energy change -0.003196 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.727371 -3.521488 -0.388443 2 C -1.157788 -2.096991 -0.341277 3 O -2.169978 -1.282822 0.139820 4 H -0.826811 -1.797195 -1.339551 5 H -2.660208 -3.496581 -0.934616 6 H -1.958970 -3.818764 0.631667 7 H -1.049734 -4.239571 -0.834534 8 H 0.201905 -3.135955 0.958539 9 C 0.148597 -2.139276 0.553901 10 Mg 1.298823 -0.163652 0.022985 11 H 1.086125 -2.147794 -0.017995 12 H 0.136177 -1.514157 1.447971 13 Br 3.597754 -0.021232 -0.051613 14 H -5.057188 0.629224 1.017734 15 C -4.576576 1.116413 0.166456 16 Mg -2.580690 0.471426 0.196110 17 H -4.823826 2.172360 0.175240 18 H -5.001252 0.662381 -0.733533 19 Br -0.295456 1.658117 0.010157 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1142.7462234041 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:28:36 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005114 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:28:36 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1193 shell pairs There are 9748 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:28:41 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6627268331 4.46E-03 2 -5748.6588564052 1.07E-04 3 -5748.6589422644 3.90E-05 4 -5748.6589563551 1.36E-05 5 -5748.6589574438 4.44E-06 6 -5748.6589576056 1.72E-06 7 -5748.6589576286 4.17E-07 8 -5748.6589575994 9.73E-08 Convergence criterion met --------------------------------------- SCF time: CPU 39.17 s wall 98.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:30:21 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.579339 2 C 0.168299 3 O -0.749166 4 H 0.174091 5 H 0.240349 6 H 0.214407 7 H 0.173872 8 H 0.315028 9 C -0.868766 10 Mg 0.691551 11 H 0.266040 12 H 0.283101 13 Br -0.350996 14 H 0.182985 15 C -0.986602 16 Mg 0.798419 17 H 0.173335 18 H 0.179691 19 Br -0.326298 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.7559 Y -3.1766 Z 0.2220 Tot 4.2113 Quadrupole Moments (Debye-Ang) XX -130.1880 XY -0.4093 YY -88.8103 XZ 1.5219 YZ -0.1863 ZZ -85.5696 Octapole Moments (Debye-Ang^2) XXX 112.5042 XXY 5.9731 XYY 28.5971 YYY 40.6180 XXZ -7.1890 XYZ -1.5550 YYZ 0.0401 XZZ 13.8084 YZZ 17.9581 ZZZ -3.6267 Hexadecapole Moments (Debye-Ang^3) XXXX -4214.8572 XXXY 106.7305 XXYY -873.4858 XYYY -14.3303 YYYY -1466.6316 XXXZ 47.0411 XXYZ -3.7291 XYYZ 11.1697 YYYZ -36.7105 XXZZ -593.2664 XYZZ -4.4783 YYZZ -275.6354 XZZZ 18.4425 YZZZ -26.9533 ZZZZ -157.0401 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:30:21 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001488 0.0006645 -0.0160018 0.0027504 -0.0015754 -0.0005483 2 0.0018650 0.0072286 -0.0101894 0.0021356 0.0005732 -0.0000886 3 0.0011589 0.0032953 -0.0063271 0.0019506 0.0021229 0.0027091 7 8 9 10 11 12 1 -0.0003493 -0.0018441 0.0019029 0.0027752 -0.0000200 0.0025702 2 0.0004270 0.0034512 0.0199564 -0.0152263 -0.0022575 -0.0069815 3 0.0004537 -0.0081114 -0.0021140 -0.0008180 0.0013307 0.0038826 13 14 15 16 17 18 1 -0.0000300 0.0017781 -0.0029755 0.0100402 0.0010658 0.0011244 2 0.0026992 -0.0019214 -0.0007785 -0.0001865 -0.0006998 -0.0019158 3 0.0008740 0.0001245 -0.0002155 0.0004997 -0.0002762 -0.0007190 19 1 -0.0014760 2 0.0019090 3 0.0001791 Max gradient component = 1.996E-02 RMS gradient = 5.032E-03 Gradient time: CPU 25.64 s wall 53.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:31:16 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.967300 Powell 0.032700 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 15 Coordinates (Angstroms) ATOM X Y Z 1 C -1.727371 -3.521488 -0.388443 2 C -1.157788 -2.096991 -0.341277 3 O -2.169978 -1.282822 0.139820 4 H -0.826811 -1.797195 -1.339551 5 H -2.660208 -3.496581 -0.934616 6 H -1.958970 -3.818764 0.631667 7 H -1.049734 -4.239571 -0.834534 8 H 0.201905 -3.135955 0.958539 9 C 0.148597 -2.139276 0.553901 10 Mg 1.298823 -0.163652 0.022985 11 H 1.086125 -2.147794 -0.017995 12 H 0.136177 -1.514157 1.447971 13 Br 3.597754 -0.021232 -0.051613 14 H -5.057188 0.629224 1.017734 15 C -4.576576 1.116413 0.166456 16 Mg -2.580690 0.471426 0.196110 17 H -4.823826 2.172360 0.175240 18 H -5.001252 0.662381 -0.733533 19 Br -0.295456 1.658117 0.010157 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.658957599 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.016338 -0.003662 -0.000288 0.001333 0.002888 0.003471 0.003795 0.004704 0.007403 0.008414 0.010201 0.014370 0.016190 0.019137 0.020860 0.028088 0.034748 0.042440 0.046396 0.051127 0.056736 0.063850 0.066920 0.076571 0.084454 0.100450 0.103672 0.104293 0.105276 0.113897 0.128046 0.143584 0.151801 0.176129 0.199517 0.212260 0.305886 0.360318 0.461284 0.481615 0.505465 0.522250 0.604029 0.655157 0.729820 0.780380 0.786087 0.835214 0.849966 0.974770 1.455324 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00881235 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01835578 Calculated Step too Large. Step scaled by 0.282011 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.019956 0.000300 NO Displacement 0.122697 0.001200 NO Energy change -0.003068 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.734401 -3.526339 -0.374952 2 C -1.158164 -2.107743 -0.345434 3 O -2.149457 -1.275588 0.152572 4 H -0.849711 -1.813311 -1.353406 5 H -2.673983 -3.503408 -0.909645 6 H -1.951018 -3.817876 0.649373 7 H -1.064105 -4.248013 -0.826220 8 H 0.237947 -3.143587 0.958249 9 C 0.159005 -2.150183 0.523544 10 Mg 1.310349 -0.149769 0.062453 11 H 1.080046 -2.139072 -0.082923 12 H 0.154209 -1.508678 1.406688 13 Br 3.614463 -0.024100 -0.027633 14 H -5.079212 0.649207 1.009433 15 C -4.585154 1.120955 0.155745 16 Mg -2.593401 0.470613 0.206593 17 H -4.830984 2.177533 0.151030 18 H -5.011040 0.660469 -0.740486 19 Br -0.291857 1.663334 0.064037 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1140.3384167812 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:31:17 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005147 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:31:17 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1189 shell pairs There are 9680 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:31:27 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6573339008 3.29E-03 2 -5748.6612511067 1.03E-04 3 -5748.6613291247 3.56E-05 4 -5748.6613406856 1.19E-05 5 -5748.6613413708 3.98E-06 6 -5748.6613414803 1.34E-06 7 -5748.6613414596 3.46E-07 8 -5748.6613414779 8.30E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.22 s wall 137.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:33:48 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.579163 2 C 0.169458 3 O -0.751638 4 H 0.175708 5 H 0.238930 6 H 0.213786 7 H 0.174610 8 H 0.309907 9 C -0.850940 10 Mg 0.688758 11 H 0.261877 12 H 0.280022 13 Br -0.352839 14 H 0.182635 15 C -0.987409 16 Mg 0.801421 17 H 0.173929 18 H 0.179942 19 Br -0.328991 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.6305 Y -3.1568 Z 0.2383 Tot 4.1160 Quadrupole Moments (Debye-Ang) XX -129.8361 XY -0.3610 YY -88.9495 XZ 1.4444 YZ -0.2146 ZZ -85.5479 Octapole Moments (Debye-Ang^2) XXX 107.9649 XXY 5.8861 XYY 28.0611 YYY 40.4725 XXZ -8.7263 XYZ -1.8408 YYZ -1.7803 XZZ 13.3937 YZZ 17.8367 ZZZ -8.6096 Hexadecapole Moments (Debye-Ang^3) XXXX -4233.5411 XXXY 108.3182 XXYY -878.3021 XYYY -13.9674 YYYY -1475.3400 XXXZ 37.6292 XXYZ -4.6015 XYYZ 9.6510 YYYZ -41.7094 XXZZ -596.2580 XYZZ -4.4347 YYZZ -276.2543 XZZZ 13.3067 YZZZ -31.8963 ZZZZ -155.8368 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:33:48 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0010577 0.0015957 -0.0148203 0.0020152 -0.0013423 -0.0002297 2 0.0026259 0.0054872 -0.0094399 0.0025089 0.0006580 0.0001431 3 0.0012932 0.0030336 -0.0057705 0.0004783 0.0019546 0.0022995 7 8 9 10 11 12 1 -0.0002413 -0.0012251 -0.0025828 0.0014681 0.0022090 0.0028598 2 0.0005118 -0.0028104 0.0226607 -0.0151120 -0.0007300 -0.0067699 3 0.0004910 -0.0027128 -0.0026665 -0.0005710 -0.0015229 0.0034054 13 14 15 16 17 18 1 0.0011950 0.0011070 -0.0011683 0.0077402 0.0004919 0.0007379 2 0.0026534 -0.0018511 -0.0007201 0.0009790 -0.0008695 -0.0017257 3 0.0006060 0.0005007 -0.0008536 0.0005349 -0.0001649 -0.0005461 19 1 -0.0008678 2 0.0018006 3 0.0002113 Max gradient component = 2.266E-02 RMS gradient = 4.868E-03 Gradient time: CPU 24.98 s wall 73.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:35:03 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.983954 Powell 0.016046 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 16 Coordinates (Angstroms) ATOM X Y Z 1 C -1.734401 -3.526339 -0.374952 2 C -1.158164 -2.107743 -0.345434 3 O -2.149457 -1.275588 0.152572 4 H -0.849711 -1.813311 -1.353406 5 H -2.673983 -3.503408 -0.909645 6 H -1.951018 -3.817876 0.649373 7 H -1.064105 -4.248013 -0.826220 8 H 0.237947 -3.143587 0.958249 9 C 0.159005 -2.150183 0.523544 10 Mg 1.310349 -0.149769 0.062453 11 H 1.080046 -2.139072 -0.082923 12 H 0.154209 -1.508678 1.406688 13 Br 3.614463 -0.024100 -0.027633 14 H -5.079212 0.649207 1.009433 15 C -4.585154 1.120955 0.155745 16 Mg -2.593401 0.470613 0.206593 17 H -4.830984 2.177533 0.151030 18 H -5.011040 0.660469 -0.740486 19 Br -0.291857 1.663334 0.064037 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.661341478 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.016092 -0.003602 0.000837 0.001475 0.002822 0.003091 0.003484 0.005228 0.007415 0.008143 0.010677 0.013433 0.015275 0.019761 0.020414 0.029330 0.034699 0.042838 0.046857 0.051463 0.056635 0.063917 0.067440 0.076565 0.085901 0.100727 0.103694 0.104330 0.105515 0.113977 0.128162 0.143565 0.151866 0.176559 0.199387 0.212501 0.305888 0.361249 0.461362 0.481692 0.505451 0.522299 0.605000 0.656660 0.730056 0.780409 0.786088 0.835225 0.849962 0.977589 1.455324 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00630410 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01689112 Calculated Step too Large. Step scaled by 0.287247 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.022661 0.000300 NO Displacement 0.096689 0.001200 NO Energy change -0.002384 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.743867 -3.533557 -0.361636 2 C -1.151890 -2.117927 -0.350853 3 O -2.108183 -1.259429 0.171534 4 H -0.862157 -1.833574 -1.365415 5 H -2.688752 -3.509650 -0.885545 6 H -1.945702 -3.815006 0.668035 7 H -1.082816 -4.261347 -0.817481 8 H 0.264961 -3.144468 0.924894 9 C 0.180166 -2.162867 0.496272 10 Mg 1.330965 -0.136894 0.099167 11 H 1.089245 -2.132729 -0.115653 12 H 0.162556 -1.506668 1.368688 13 Br 3.638833 -0.029782 -0.010400 14 H -5.107029 0.671368 1.004069 15 C -4.605218 1.128977 0.147606 16 Mg -2.618449 0.473074 0.207154 17 H -4.847030 2.186717 0.128839 18 H -5.028810 0.660819 -0.745459 19 Br -0.293290 1.657387 0.115203 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1137.5883719285 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:35:10 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005181 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:35:10 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1186 shell pairs There are 9669 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:35:17 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6728585747 4.03E-03 2 -5748.6637468746 1.29E-04 3 -5748.6638654197 5.01E-05 4 -5748.6638834355 2.41E-05 5 -5748.6638867026 6.33E-06 6 -5748.6638869843 2.45E-06 7 -5748.6638870343 5.10E-07 8 -5748.6638870113 1.20E-07 9 -5748.6638870609 3.09E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.48 s wall 98.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:36:56 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.582869 2 C 0.174827 3 O -0.755776 4 H 0.176193 5 H 0.237152 6 H 0.213516 7 H 0.175692 8 H 0.309598 9 C -0.843258 10 Mg 0.691092 11 H 0.259236 12 H 0.277370 13 Br -0.354611 14 H 0.183422 15 C -0.988994 16 Mg 0.805646 17 H 0.175470 18 H 0.180333 19 Br -0.334039 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.4107 Y -3.1384 Z 0.1700 Tot 3.9611 Quadrupole Moments (Debye-Ang) XX -128.9093 XY -0.2035 YY -89.0218 XZ 1.5366 YZ -0.1319 ZZ -85.6028 Octapole Moments (Debye-Ang^2) XXX 101.6935 XXY 5.4529 XYY 27.0632 YYY 40.5090 XXZ -10.1722 XYZ -2.0434 YYZ -3.7837 XZZ 12.7949 YZZ 18.1084 ZZZ -13.1006 Hexadecapole Moments (Debye-Ang^3) XXXX -4266.2650 XXXY 114.9912 XXYY -883.3978 XYYY -10.6011 YYYY -1479.7649 XXXZ 30.1982 XXYZ -5.5653 XYYZ 8.4705 YYYZ -45.0177 XXZZ -601.1412 XYZZ -3.2685 YYZZ -277.0738 XZZZ 9.4279 YZZZ -36.2067 ZZZZ -155.5104 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:36:56 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001531 0.0005112 -0.0111049 0.0018487 -0.0006389 0.0001472 2 0.0001837 0.0041811 -0.0092952 0.0022278 0.0004868 0.0005722 3 0.0003351 0.0017394 -0.0039036 0.0008782 0.0018625 0.0021284 7 8 9 10 11 12 1 0.0000027 -0.0026316 0.0022772 0.0015124 -0.0006481 0.0025538 2 0.0003736 0.0047629 0.0135308 -0.0146418 -0.0008508 -0.0046594 3 0.0003349 -0.0069863 0.0004213 -0.0002633 0.0012395 0.0022004 13 14 15 16 17 18 1 0.0021769 0.0010398 -0.0005427 0.0034516 0.0000807 0.0010914 2 0.0025492 -0.0016111 -0.0007668 0.0042705 -0.0006814 -0.0016378 3 0.0003366 0.0004458 -0.0006196 -0.0000517 -0.0000966 -0.0004024 19 1 -0.0009743 2 0.0010056 3 0.0004013 Max gradient component = 1.464E-02 RMS gradient = 3.832E-03 Gradient time: CPU 24.89 s wall 55.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:37:52 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.946335 Powell 0.053665 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 17 Coordinates (Angstroms) ATOM X Y Z 1 C -1.743867 -3.533557 -0.361636 2 C -1.151890 -2.117927 -0.350853 3 O -2.108183 -1.259429 0.171534 4 H -0.862157 -1.833574 -1.365415 5 H -2.688752 -3.509650 -0.885545 6 H -1.945702 -3.815006 0.668035 7 H -1.082816 -4.261347 -0.817481 8 H 0.264961 -3.144468 0.924894 9 C 0.180166 -2.162867 0.496272 10 Mg 1.330965 -0.136894 0.099167 11 H 1.089245 -2.132729 -0.115653 12 H 0.162556 -1.506668 1.368688 13 Br 3.638833 -0.029782 -0.010400 14 H -5.107029 0.671368 1.004069 15 C -4.605218 1.128977 0.147606 16 Mg -2.618449 0.473074 0.207154 17 H -4.847030 2.186717 0.128839 18 H -5.028810 0.660819 -0.745459 19 Br -0.293290 1.657387 0.115203 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.663887061 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.020830 -0.003530 0.000826 0.001513 0.002853 0.003395 0.003498 0.005924 0.007439 0.009247 0.009810 0.013436 0.016033 0.019418 0.020948 0.031672 0.037325 0.042776 0.049698 0.051751 0.057801 0.063918 0.067480 0.076554 0.086856 0.100879 0.103695 0.104326 0.105503 0.114427 0.128368 0.143550 0.152060 0.178312 0.199376 0.212590 0.306413 0.363923 0.462918 0.481711 0.505430 0.523649 0.606826 0.659166 0.730174 0.780408 0.786098 0.835229 0.850011 0.977589 1.455891 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00237539 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01370311 Calculated Step too Large. Step scaled by 0.332882 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.014642 0.000300 NO Displacement 0.099802 0.001200 NO Energy change -0.002546 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.745557 -3.538038 -0.353251 2 C -1.141067 -2.137546 -0.358820 3 O -2.065303 -1.251211 0.185325 4 H -0.875260 -1.859111 -1.382513 5 H -2.694807 -3.516156 -0.871365 6 H -1.940916 -3.815183 0.677403 7 H -1.093732 -4.274390 -0.809732 8 H 0.317774 -3.158563 0.938337 9 C 0.192697 -2.179631 0.469105 10 Mg 1.325696 -0.118974 0.133860 11 H 1.091023 -2.122721 -0.164732 12 H 0.151387 -1.490820 1.328370 13 Br 3.640120 -0.045746 0.007971 14 H -5.132458 0.697529 0.999784 15 C -4.618157 1.139282 0.141891 16 Mg -2.630334 0.464063 0.217875 17 H -4.850603 2.199306 0.112201 18 H -5.051528 0.672337 -0.747146 19 Br -0.295443 1.670016 0.154458 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1135.8357194715 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:37:54 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005200 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:37:54 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1181 shell pairs There are 9591 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:37:55 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6545512484 3.55E-03 2 -5748.6666483173 1.41E-04 3 -5748.6667882412 5.75E-05 4 -5748.6668091279 3.02E-05 5 -5748.6668134763 5.58E-06 6 -5748.6668138062 2.00E-06 7 -5748.6668138798 5.15E-07 8 -5748.6668139770 1.18E-07 9 -5748.6668139277 2.98E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.96 s wall 95.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:39:32 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.581745 2 C 0.170724 3 O -0.758673 4 H 0.178742 5 H 0.234941 6 H 0.213958 7 H 0.177132 8 H 0.300954 9 C -0.819252 10 Mg 0.687778 11 H 0.256278 12 H 0.273684 13 Br -0.357813 14 H 0.182444 15 C -0.986268 16 Mg 0.807309 17 H 0.175911 18 H 0.179795 19 Br -0.335900 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.1726 Y -3.1637 Z 0.1844 Tot 3.8422 Quadrupole Moments (Debye-Ang) XX -128.3260 XY 0.1338 YY -89.0893 XZ 1.4784 YZ -0.1158 ZZ -85.5896 Octapole Moments (Debye-Ang^2) XXX 97.5988 XXY 5.0582 XYY 26.8204 YYY 40.1937 XXZ -11.3096 XYZ -2.2726 YYZ -5.2921 XZZ 12.6472 YZZ 18.1159 ZZZ -16.9972 Hexadecapole Moments (Debye-Ang^3) XXXX -4263.6467 XXXY 123.5632 XXYY -885.8920 XYYY -4.9870 YYYY -1491.4013 XXXZ 23.1391 XXYZ -6.7088 XYYZ 7.7632 YYYZ -49.3929 XXZZ -601.8359 XYZZ -1.4415 YYZZ -278.9120 XZZZ 5.6964 YZZZ -40.1918 ZZZZ -156.3770 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:39:32 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0023485 0.0016021 -0.0090075 0.0007442 -0.0009016 0.0002776 2 0.0039893 0.0002534 -0.0078611 0.0022628 0.0002050 0.0006375 3 0.0010643 0.0004643 -0.0020693 -0.0006754 0.0014956 0.0010880 7 8 9 10 11 12 1 0.0001386 0.0002616 -0.0039518 -0.0002435 0.0015304 0.0011823 2 0.0001471 -0.0064978 0.0160062 -0.0136885 0.0002079 0.0006000 3 0.0002835 0.0007262 -0.0066669 0.0000773 -0.0018595 0.0062181 13 14 15 16 17 18 1 0.0034825 0.0006314 -0.0003777 0.0025624 -0.0007687 0.0004142 2 0.0023205 -0.0016167 0.0000982 0.0045952 -0.0007710 -0.0012155 3 0.0000456 0.0003666 -0.0006757 0.0002989 -0.0003685 -0.0001847 19 1 0.0000750 2 0.0003276 3 0.0003719 Max gradient component = 1.601E-02 RMS gradient = 3.813E-03 Gradient time: CPU 24.71 s wall 52.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:40:24 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.941995 Powell 0.058005 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 18 Coordinates (Angstroms) ATOM X Y Z 1 C -1.745557 -3.538038 -0.353251 2 C -1.141067 -2.137546 -0.358820 3 O -2.065303 -1.251211 0.185325 4 H -0.875260 -1.859111 -1.382513 5 H -2.694807 -3.516156 -0.871365 6 H -1.940916 -3.815183 0.677403 7 H -1.093732 -4.274390 -0.809732 8 H 0.317774 -3.158563 0.938337 9 C 0.192697 -2.179631 0.469105 10 Mg 1.325696 -0.118974 0.133860 11 H 1.091023 -2.122721 -0.164732 12 H 0.151387 -1.490820 1.328370 13 Br 3.640120 -0.045746 0.007971 14 H -5.132458 0.697529 0.999784 15 C -4.618157 1.139282 0.141891 16 Mg -2.630334 0.464063 0.217875 17 H -4.850603 2.199306 0.112201 18 H -5.051528 0.672337 -0.747146 19 Br -0.295443 1.670016 0.154458 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.666813928 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.026933 -0.003694 -0.000342 0.001643 0.002310 0.002995 0.003486 0.005929 0.007450 0.008877 0.010954 0.015034 0.017987 0.020312 0.025786 0.031922 0.037307 0.043690 0.050383 0.053943 0.058652 0.064025 0.068191 0.076550 0.087806 0.101370 0.103696 0.104448 0.106114 0.114421 0.128412 0.143597 0.152234 0.181180 0.199281 0.212590 0.307545 0.369611 0.463799 0.481727 0.505614 0.525585 0.606817 0.666253 0.730451 0.780412 0.786116 0.835268 0.850011 0.981620 1.455839 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00016981 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00967595 Calculated Step too Large. Step scaled by 0.330098 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.016006 0.000300 NO Displacement 0.104316 0.001200 NO Energy change -0.002927 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.739357 -3.553040 -0.354620 2 C -1.117520 -2.153761 -0.360502 3 O -2.010101 -1.244424 0.200559 4 H -0.869943 -1.880166 -1.390430 5 H -2.679399 -3.524137 -0.884271 6 H -1.942751 -3.819808 0.675436 7 H -1.087309 -4.293766 -0.801732 8 H 0.324646 -3.149642 0.952602 9 C 0.220012 -2.194452 0.462930 10 Mg 1.297833 -0.110372 0.142689 11 H 1.109480 -2.134366 -0.175847 12 H 0.166289 -1.478085 1.297319 13 Br 3.618160 -0.071719 -0.000074 14 H -5.161875 0.735268 1.000032 15 C -4.632065 1.155207 0.139846 16 Mg -2.662365 0.450547 0.227925 17 H -4.836634 2.220580 0.103907 18 H -5.081822 0.698899 -0.746055 19 Br -0.331745 1.681681 0.189305 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1135.0453304635 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:40:25 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005202 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:40:25 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1176 shell pairs There are 9578 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:40:38 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6772498777 3.92E-03 2 -5748.6690071757 1.42E-04 3 -5748.6691430139 5.98E-05 4 -5748.6691635601 2.90E-05 5 -5748.6691687481 7.13E-06 6 -5748.6691691028 2.57E-06 7 -5748.6691691823 5.50E-07 8 -5748.6691691808 1.42E-07 9 -5748.6691691566 3.54E-08 Convergence criterion met --------------------------------------- SCF time: CPU 41.40 s wall 95.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:42:14 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.586138 2 C 0.172719 3 O -0.761661 4 H 0.178439 5 H 0.233575 6 H 0.214592 7 H 0.179526 8 H 0.303141 9 C -0.819668 10 Mg 0.690322 11 H 0.258913 12 H 0.274108 13 Br -0.361090 14 H 0.182617 15 C -0.990711 16 Mg 0.812882 17 H 0.178272 18 H 0.180484 19 Br -0.340322 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.8156 Y -3.2319 Z 0.1560 Tot 3.7103 Quadrupole Moments (Debye-Ang) XX -127.0603 XY 0.6875 YY -89.1286 XZ 1.4532 YZ -0.0647 ZZ -85.5618 Octapole Moments (Debye-Ang^2) XXX 96.4611 XXY 4.8209 XYY 27.4574 YYY 40.4093 XXZ -11.2861 XYZ -2.4096 YYZ -6.2188 XZZ 13.3691 YZZ 18.3393 ZZZ -18.8938 Hexadecapole Moments (Debye-Ang^3) XXXX -4233.9537 XXXY 141.0467 XXYY -885.4951 XYYY 8.8277 YYYY -1504.3661 XXXZ 24.8212 XXYZ -7.6801 XYYZ 9.0431 YYYZ -52.6823 XXZZ -598.7366 XYZZ 3.1788 YYZZ -281.0150 XZZZ 8.7646 YZZZ -43.9766 ZZZZ -157.8554 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:42:14 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008774 0.0021683 -0.0030226 -0.0008018 0.0008349 0.0009285 2 -0.0007275 -0.0010073 -0.0095529 0.0020323 0.0002919 0.0014992 3 -0.0006128 0.0002820 -0.0009767 -0.0014236 0.0017514 0.0001985 7 8 9 10 11 12 1 -0.0000321 -0.0029115 0.0016681 -0.0001666 -0.0004486 0.0010967 2 0.0004969 0.0017258 0.0075876 -0.0148753 0.0021298 0.0017839 3 0.0004844 -0.0029795 0.0001068 0.0005524 -0.0018771 0.0043652 13 14 15 16 17 18 1 0.0046658 0.0004544 0.0018152 -0.0032112 -0.0011417 0.0002397 2 0.0018100 -0.0016726 0.0006770 0.0092650 -0.0011964 -0.0008352 3 -0.0000374 0.0005871 -0.0011152 0.0005905 -0.0004671 0.0000824 19 1 -0.0012580 2 0.0005681 3 0.0004886 Max gradient component = 1.488E-02 RMS gradient = 3.225E-03 Gradient time: CPU 23.38 s wall 40.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:42:55 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.930805 Powell 0.069195 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 19 Coordinates (Angstroms) ATOM X Y Z 1 C -1.739357 -3.553040 -0.354620 2 C -1.117520 -2.153761 -0.360502 3 O -2.010101 -1.244424 0.200559 4 H -0.869943 -1.880166 -1.390430 5 H -2.679399 -3.524137 -0.884271 6 H -1.942751 -3.819808 0.675436 7 H -1.087309 -4.293766 -0.801732 8 H 0.324646 -3.149642 0.952602 9 C 0.220012 -2.194452 0.462930 10 Mg 1.297833 -0.110372 0.142689 11 H 1.109480 -2.134366 -0.175847 12 H 0.166289 -1.478085 1.297319 13 Br 3.618160 -0.071719 -0.000074 14 H -5.161875 0.735268 1.000032 15 C -4.632065 1.155207 0.139846 16 Mg -2.662365 0.450547 0.227925 17 H -4.836634 2.220580 0.103907 18 H -5.081822 0.698899 -0.746055 19 Br -0.331745 1.681681 0.189305 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.669169157 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029474 -0.005169 -0.000915 0.001619 0.001834 0.003169 0.003483 0.006110 0.007477 0.009119 0.011225 0.015079 0.019074 0.020419 0.027813 0.032177 0.037858 0.044274 0.051121 0.053988 0.064024 0.065403 0.068733 0.076550 0.087946 0.101669 0.103697 0.104511 0.106398 0.114752 0.129618 0.143609 0.154382 0.182543 0.199337 0.213532 0.308567 0.372684 0.466211 0.481723 0.505976 0.529075 0.607651 0.669098 0.731186 0.780456 0.786151 0.835328 0.850279 0.981629 1.457657 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00010102 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00802079 Calculated Step too Large. Step scaled by 0.211618 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.014875 0.000300 NO Displacement 0.077636 0.001200 NO Energy change -0.002355 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.719155 -3.553994 -0.360907 2 C -1.098437 -2.166259 -0.367576 3 O -1.987011 -1.245322 0.183119 4 H -0.840793 -1.894210 -1.394859 5 H -2.651658 -3.531555 -0.908450 6 H -1.944721 -3.820435 0.664337 7 H -1.065266 -4.304120 -0.792794 8 H 0.336264 -3.155475 0.991019 9 C 0.227114 -2.203945 0.468283 10 Mg 1.256750 -0.109536 0.130045 11 H 1.126378 -2.159901 -0.150053 12 H 0.155779 -1.470872 1.288623 13 Br 3.578939 -0.091947 -0.035341 14 H -5.185203 0.767320 1.008039 15 C -4.646220 1.170344 0.145352 16 Mg -2.673787 0.436554 0.225563 17 H -4.817607 2.242006 0.110431 18 H -5.115225 0.729077 -0.738607 19 Br -0.352608 1.696715 0.212793 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1136.3070077633 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:42:55 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005183 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:42:55 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1177 shell pairs There are 9614 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:42:56 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6663296275 4.18E-03 2 -5748.6704221636 9.98E-05 3 -5748.6704883681 3.52E-05 4 -5748.6704970397 1.53E-05 5 -5748.6704983265 3.45E-06 6 -5748.6704984276 1.36E-06 7 -5748.6704983811 3.01E-07 8 -5748.6704984542 8.41E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.71 s wall 111.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:44:48 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.584752 2 C 0.169906 3 O -0.763834 4 H 0.179891 5 H 0.232186 6 H 0.215925 7 H 0.180718 8 H 0.300051 9 C -0.825407 10 Mg 0.690414 11 H 0.266604 12 H 0.276647 13 Br -0.363645 14 H 0.181347 15 C -0.985775 16 Mg 0.812562 17 H 0.177937 18 H 0.179447 19 Br -0.340221 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.6601 Y -3.3305 Z 0.1728 Tot 3.7254 Quadrupole Moments (Debye-Ang) XX -126.7308 XY 1.0595 YY -88.9942 XZ 1.5448 YZ -0.2247 ZZ -85.5692 Octapole Moments (Debye-Ang^2) XXX 100.8525 XXY 4.2430 XYY 28.8283 YYY 39.8572 XXZ -10.0985 XYZ -2.2146 YYZ -5.6844 XZZ 14.4133 YZZ 18.3497 ZZZ -17.7386 Hexadecapole Moments (Debye-Ang^3) XXXX -4194.7274 XXXY 156.1532 XXYY -882.3166 XYYY 20.4765 YYYY -1511.8644 XXXZ 34.9058 XXYZ -9.8135 XYYZ 11.9388 YYYZ -56.5874 XXZZ -593.3672 XYZZ 7.0325 YYZZ -282.8656 XZZZ 17.0157 YZZZ -47.5432 ZZZZ -159.6278 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:44:48 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0037148 -0.0001519 -0.0019549 -0.0008358 -0.0001864 0.0004922 2 0.0055228 -0.0041970 -0.0100526 0.0022746 0.0001072 0.0007947 3 0.0015830 -0.0004414 -0.0008083 -0.0007720 0.0010786 -0.0002851 7 8 9 10 11 12 1 -0.0000448 0.0002102 0.0005609 -0.0008542 -0.0020984 0.0000248 2 -0.0006173 -0.0054943 0.0137071 -0.0147917 0.0009300 0.0027885 3 0.0001846 0.0015161 -0.0074450 0.0008614 -0.0000948 0.0042688 13 14 15 16 17 18 1 0.0050127 0.0000355 0.0002863 -0.0019765 -0.0011193 -0.0003052 2 0.0014514 -0.0017701 0.0018868 0.0088567 -0.0010559 -0.0009326 3 -0.0000033 0.0006121 -0.0010388 0.0008548 -0.0004960 -0.0001207 19 1 -0.0008097 2 0.0005916 3 0.0005460 Max gradient component = 1.479E-02 RMS gradient = 3.817E-03 Gradient time: CPU 25.01 s wall 42.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:45:32 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.961675 Powell 0.038325 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 20 Coordinates (Angstroms) ATOM X Y Z 1 C -1.719155 -3.553994 -0.360907 2 C -1.098437 -2.166259 -0.367576 3 O -1.987011 -1.245322 0.183119 4 H -0.840793 -1.894210 -1.394859 5 H -2.651658 -3.531555 -0.908450 6 H -1.944721 -3.820435 0.664337 7 H -1.065266 -4.304120 -0.792794 8 H 0.336264 -3.155475 0.991019 9 C 0.227114 -2.203945 0.468283 10 Mg 1.256750 -0.109536 0.130045 11 H 1.126378 -2.159901 -0.150053 12 H 0.155779 -1.470872 1.288623 13 Br 3.578939 -0.091947 -0.035341 14 H -5.185203 0.767320 1.008039 15 C -4.646220 1.170344 0.145352 16 Mg -2.673787 0.436554 0.225563 17 H -4.817607 2.242006 0.110431 18 H -5.115225 0.729077 -0.738607 19 Br -0.352608 1.696715 0.212793 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.670498454 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029462 -0.004872 -0.001097 0.001613 0.002011 0.003214 0.003495 0.006296 0.007483 0.009065 0.011372 0.015136 0.019069 0.020406 0.029021 0.032426 0.037868 0.044652 0.051320 0.053982 0.064067 0.066386 0.068789 0.076641 0.087964 0.101953 0.103699 0.104547 0.106645 0.114753 0.130400 0.143625 0.155753 0.183230 0.200025 0.215888 0.308600 0.375409 0.467597 0.481723 0.507175 0.530208 0.608277 0.671120 0.731246 0.780453 0.786254 0.835617 0.850352 0.986487 1.457688 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00007921 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00755703 Calculated Step too Large. Step scaled by 0.201722 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.014792 0.000300 NO Displacement 0.081556 0.001200 NO Energy change -0.001329 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.707809 -3.569782 -0.371653 2 C -1.076436 -2.170059 -0.369197 3 O -1.969490 -1.247582 0.166471 4 H -0.808765 -1.909998 -1.397241 5 H -2.629134 -3.543513 -0.934820 6 H -1.945092 -3.827309 0.653543 7 H -1.042008 -4.313762 -0.789893 8 H 0.325043 -3.148202 1.025106 9 C 0.238075 -2.212655 0.487555 10 Mg 1.214649 -0.109528 0.113532 11 H 1.142776 -2.181772 -0.134594 12 H 0.163504 -1.465547 1.293052 13 Br 3.535781 -0.102721 -0.075417 14 H -5.203895 0.804060 1.016835 15 C -4.652739 1.183532 0.150099 16 Mg -2.687856 0.421001 0.220880 17 H -4.793251 2.262047 0.112032 18 H -5.142011 0.757001 -0.730720 19 Br -0.377809 1.709234 0.243448 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1137.5659420003 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:45:32 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005157 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:45:32 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1175 shell pairs There are 9608 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:45:33 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6709517623 4.48E-03 2 -5748.6716247227 1.01E-04 3 -5748.6716910913 3.59E-05 4 -5748.6716989978 1.67E-05 5 -5748.6717003645 3.62E-06 6 -5748.6717004529 1.30E-06 7 -5748.6717004392 3.04E-07 8 -5748.6717004611 8.18E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.01 s wall 72.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:46:47 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.585348 2 C 0.170542 3 O -0.766310 4 H 0.179597 5 H 0.231687 6 H 0.215392 7 H 0.181828 8 H 0.302642 9 C -0.832161 10 Mg 0.691170 11 H 0.269864 12 H 0.277998 13 Br -0.365290 14 H 0.180641 15 C -0.984374 16 Mg 0.816098 17 H 0.177514 18 H 0.178951 19 Br -0.340441 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.5017 Y -3.4178 Z 0.1687 Tot 3.7370 Quadrupole Moments (Debye-Ang) XX -126.2593 XY 1.3496 YY -89.0444 XZ 1.6844 YZ -0.4087 ZZ -85.5527 Octapole Moments (Debye-Ang^2) XXX 105.3045 XXY 3.8493 XYY 30.5475 YYY 40.0620 XXZ -9.0158 XYZ -1.9859 YYZ -5.2320 XZZ 15.5998 YZZ 18.1838 ZZZ -16.6795 Hexadecapole Moments (Debye-Ang^3) XXXX -4146.0746 XXXY 166.4309 XXYY -879.5671 XYYY 28.2173 YYYY -1525.3035 XXXZ 46.1145 XXYZ -11.7518 XYYZ 14.9742 YYYZ -60.8290 XXZZ -587.5789 XYZZ 9.9797 YYZZ -284.8220 XZZZ 26.1533 YZZZ -51.8106 ZZZZ -162.5616 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:46:47 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008328 0.0036439 -0.0014067 -0.0014878 0.0004521 0.0008954 2 -0.0028393 0.0038742 -0.0112751 0.0012504 0.0002363 0.0012857 3 -0.0006795 -0.0006629 -0.0007227 -0.0011527 0.0013605 0.0003160 7 8 9 10 11 12 1 -0.0002653 -0.0008883 0.0002434 -0.0008023 0.0006411 -0.0003668 2 0.0010191 -0.0003882 0.0086758 -0.0150527 0.0016261 0.0023963 3 0.0007487 -0.0005659 0.0008690 0.0010484 -0.0044827 0.0033306 13 14 15 16 17 18 1 0.0047826 -0.0007360 0.0013097 -0.0022520 -0.0015301 -0.0007502 2 0.0010833 -0.0016267 0.0008859 0.0085217 0.0002376 -0.0008293 3 0.0001665 0.0010297 -0.0010942 0.0006660 -0.0004797 -0.0003892 19 1 -0.0006498 2 0.0009188 3 0.0006941 Max gradient component = 1.505E-02 RMS gradient = 3.353E-03 Gradient time: CPU 24.60 s wall 43.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:47:30 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.964188 Powell 0.035812 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 21 Coordinates (Angstroms) ATOM X Y Z 1 C -1.707809 -3.569782 -0.371653 2 C -1.076436 -2.170059 -0.369197 3 O -1.969490 -1.247582 0.166471 4 H -0.808765 -1.909998 -1.397241 5 H -2.629134 -3.543513 -0.934820 6 H -1.945092 -3.827309 0.653543 7 H -1.042008 -4.313762 -0.789893 8 H 0.325043 -3.148202 1.025106 9 C 0.238075 -2.212655 0.487555 10 Mg 1.214649 -0.109528 0.113532 11 H 1.142776 -2.181772 -0.134594 12 H 0.163504 -1.465547 1.293052 13 Br 3.535781 -0.102721 -0.075417 14 H -5.203895 0.804060 1.016835 15 C -4.652739 1.183532 0.150099 16 Mg -2.687856 0.421001 0.220880 17 H -4.793251 2.262047 0.112032 18 H -5.142011 0.757001 -0.730720 19 Br -0.377809 1.709234 0.243448 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.671700461 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029703 -0.006276 -0.001092 0.001764 0.001950 0.003208 0.003496 0.006395 0.007489 0.009245 0.011530 0.015169 0.019059 0.020397 0.028955 0.032501 0.037942 0.044695 0.051379 0.054445 0.064120 0.066369 0.068783 0.076729 0.088181 0.102106 0.103704 0.104545 0.106958 0.114755 0.131144 0.143641 0.157071 0.183242 0.202376 0.220329 0.308895 0.379374 0.470016 0.481740 0.509745 0.530433 0.609674 0.672035 0.732200 0.780453 0.786338 0.835657 0.850396 0.986725 1.458181 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00000809 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00888197 Calculated Step too Large. Step scaled by 0.167576 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.015053 0.000300 NO Displacement 0.081350 0.001200 NO Energy change -0.001202 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.690446 -3.567749 -0.375426 2 C -1.061472 -2.185758 -0.376177 3 O -1.949324 -1.244925 0.142308 4 H -0.774909 -1.928337 -1.400871 5 H -2.605620 -3.549094 -0.953681 6 H -1.947815 -3.825806 0.645398 7 H -1.026799 -4.326184 -0.780608 8 H 0.321197 -3.152041 1.049336 9 C 0.246769 -2.220726 0.491962 10 Mg 1.174195 -0.106899 0.098201 11 H 1.161797 -2.205943 -0.098194 12 H 0.168461 -1.472071 1.287175 13 Br 3.493795 -0.106798 -0.118309 14 H -5.217060 0.838948 1.025576 15 C -4.662924 1.196607 0.153017 16 Mg -2.702690 0.408357 0.215610 17 H -4.771482 2.279899 0.110909 18 H -5.167815 0.780346 -0.723703 19 Br -0.404325 1.722618 0.286497 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1138.8460367744 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:47:30 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005127 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:47:30 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1177 shell pairs There are 9633 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:47:31 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6750115825 5.03E-03 2 -5748.6727560527 1.05E-04 3 -5748.6728309509 3.58E-05 4 -5748.6728409086 1.48E-05 5 -5748.6728421122 3.65E-06 6 -5748.6728421918 1.53E-06 7 -5748.6728421773 3.58E-07 8 -5748.6728422646 8.67E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.23 s wall 62.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:48:34 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.585317 2 C 0.168374 3 O -0.768347 4 H 0.180034 5 H 0.231405 6 H 0.216537 7 H 0.183269 8 H 0.301709 9 C -0.844310 10 Mg 0.694100 11 H 0.278059 12 H 0.281196 13 Br -0.366648 14 H 0.180404 15 C -0.982449 16 Mg 0.817608 17 H 0.177377 18 H 0.178637 19 Br -0.341638 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.3662 Y -3.5661 Z 0.1715 Tot 3.8227 Quadrupole Moments (Debye-Ang) XX -125.6914 XY 1.7395 YY -88.8352 XZ 1.8044 YZ -0.6258 ZZ -85.5918 Octapole Moments (Debye-Ang^2) XXX 110.5601 XXY 2.5643 XYY 31.7427 YYY 38.1150 XXZ -7.7116 XYZ -1.7858 YYZ -4.9673 XZZ 16.7898 YZZ 17.9156 ZZZ -15.9072 Hexadecapole Moments (Debye-Ang^3) XXXX -4104.2019 XXXY 177.3906 XXYY -875.2488 XYYY 38.0274 YYYY -1529.8626 XXXZ 56.9826 XXYZ -14.4558 XYYZ 18.1995 YYYZ -65.9806 XXZZ -582.2060 XYZZ 12.6646 YYZZ -286.8697 XZZZ 35.5907 YZZZ -57.4323 ZZZZ -166.3669 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:48:34 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0042935 -0.0024257 -0.0013042 -0.0002248 -0.0007045 0.0004871 2 0.0071907 -0.0055594 -0.0103550 0.0020710 -0.0001510 0.0005356 3 0.0013790 0.0000078 -0.0002146 -0.0009114 0.0004873 0.0002905 7 8 9 10 11 12 1 0.0003901 0.0000362 0.0033109 0.0001180 -0.0029305 0.0003186 2 -0.0014824 -0.0030188 0.0155834 -0.0153569 0.0008391 -0.0003705 3 -0.0001985 0.0012621 -0.0045792 0.0011993 0.0001902 0.0001590 13 14 15 16 17 18 1 0.0046999 -0.0004020 0.0000340 -0.0027325 -0.0013966 -0.0007204 2 0.0008649 -0.0012582 0.0004954 0.0085465 0.0009712 -0.0008550 3 0.0002903 0.0006919 -0.0006455 0.0007073 -0.0003760 -0.0005842 19 1 -0.0008470 2 0.0013094 3 0.0008447 Max gradient component = 1.558E-02 RMS gradient = 3.915E-03 Gradient time: CPU 24.90 s wall 42.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:49:17 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.961741 Powell 0.038259 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 22 Coordinates (Angstroms) ATOM X Y Z 1 C -1.690446 -3.567749 -0.375426 2 C -1.061472 -2.185758 -0.376177 3 O -1.949324 -1.244925 0.142308 4 H -0.774909 -1.928337 -1.400871 5 H -2.605620 -3.549094 -0.953681 6 H -1.947815 -3.825806 0.645398 7 H -1.026799 -4.326184 -0.780608 8 H 0.321197 -3.152041 1.049336 9 C 0.246769 -2.220726 0.491962 10 Mg 1.174195 -0.106899 0.098201 11 H 1.161797 -2.205943 -0.098194 12 H 0.168461 -1.472071 1.287175 13 Br 3.493795 -0.106798 -0.118309 14 H -5.217060 0.838948 1.025576 15 C -4.662924 1.196607 0.153017 16 Mg -2.702690 0.408357 0.215610 17 H -4.771482 2.279899 0.110909 18 H -5.167815 0.780346 -0.723703 19 Br -0.404325 1.722618 0.286497 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.672842265 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030011 -0.007631 -0.001108 0.001831 0.001936 0.003250 0.003502 0.006454 0.007523 0.009371 0.011576 0.015233 0.019061 0.020407 0.028863 0.032672 0.038171 0.044694 0.051401 0.054653 0.064239 0.066499 0.068774 0.076790 0.088352 0.102240 0.103705 0.104542 0.106990 0.114786 0.132470 0.143688 0.158404 0.183310 0.204037 0.228180 0.309311 0.381263 0.471818 0.481750 0.515845 0.530558 0.610669 0.672082 0.733240 0.780472 0.786346 0.835731 0.850471 0.991131 1.458120 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00002338 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01063418 Calculated Step too Large. Step scaled by 0.158786 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.015583 0.000300 NO Displacement 0.097716 0.001200 NO Energy change -0.001142 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.685413 -3.582197 -0.378661 2 C -1.034724 -2.187205 -0.385770 3 O -1.924322 -1.237757 0.111233 4 H -0.741195 -1.952167 -1.413192 5 H -2.592826 -3.555051 -0.964619 6 H -1.948818 -3.824683 0.644644 7 H -1.017368 -4.338290 -0.772124 8 H 0.324685 -3.156290 1.068357 9 C 0.259280 -2.234898 0.503206 10 Mg 1.126437 -0.104694 0.090777 11 H 1.182640 -2.226356 -0.084451 12 H 0.167174 -1.473101 1.289339 13 Br 3.444219 -0.106248 -0.156111 14 H -5.233777 0.875160 1.032604 15 C -4.668961 1.206896 0.154866 16 Mg -2.709676 0.397010 0.212403 17 H -4.748715 2.294113 0.104936 18 H -5.191328 0.800148 -0.716624 19 Br -0.423781 1.740056 0.338206 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1140.3388647557 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:49:17 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005089 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:49:17 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1180 shell pairs There are 9705 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:49:28 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6695441803 5.67E-03 2 -5748.6740664533 1.10E-04 3 -5748.6741467756 3.96E-05 4 -5748.6741562948 1.92E-05 5 -5748.6741580457 4.14E-06 6 -5748.6741581370 1.55E-06 7 -5748.6741581238 3.84E-07 8 -5748.6741581275 9.60E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.64 s wall 90.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:51:02 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.585182 2 C 0.165564 3 O -0.771481 4 H 0.182694 5 H 0.230941 6 H 0.215617 7 H 0.184269 8 H 0.302644 9 C -0.847976 10 Mg 0.695232 11 H 0.281950 12 H 0.280519 13 Br -0.368891 14 H 0.179186 15 C -0.978869 16 Mg 0.821017 17 H 0.176817 18 H 0.178045 19 Br -0.342096 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.2053 Y -3.6969 Z 0.1944 Tot 3.8933 Quadrupole Moments (Debye-Ang) XX -125.2346 XY 1.9297 YY -88.8137 XZ 1.8659 YZ -0.8973 ZZ -85.6101 Octapole Moments (Debye-Ang^2) XXX 115.3523 XXY 1.5425 XYY 33.5156 YYY 37.0576 XXZ -6.8200 XYZ -1.4472 YYZ -4.9410 XZZ 17.9374 YZZ 17.3888 ZZZ -16.0744 Hexadecapole Moments (Debye-Ang^3) XXXX -4048.7613 XXXY 184.2369 XXYY -870.8496 XYYY 42.2591 YYYY -1544.3462 XXXZ 65.8193 XXYZ -17.5234 XYYZ 20.6919 YYYZ -72.7491 XXZZ -576.0084 XYZZ 14.7120 YYZZ -289.6066 XZZZ 43.5646 YZZZ -63.9295 ZZZZ -171.7744 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:51:03 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008991 0.0043891 -0.0029153 -0.0012291 0.0003419 0.0005342 2 -0.0039326 0.0072096 -0.0112424 0.0011822 0.0002313 0.0006714 3 -0.0001090 -0.0011687 -0.0001075 -0.0012975 0.0011751 0.0007894 7 8 9 10 11 12 1 -0.0000247 0.0008587 0.0015226 0.0002597 -0.0000716 -0.0012308 2 0.0007739 -0.0002283 0.0092686 -0.0152356 0.0001102 0.0018785 3 0.0004631 -0.0000254 0.0002128 0.0014269 -0.0033677 0.0008360 13 14 15 16 17 18 1 0.0045169 -0.0014810 0.0003793 -0.0018957 -0.0015266 -0.0012921 2 0.0005945 -0.0012041 0.0003398 0.0071471 0.0018239 -0.0008336 3 0.0004588 0.0013301 -0.0011795 0.0007215 -0.0002920 -0.0007363 19 1 -0.0002363 2 0.0014455 3 0.0008698 Max gradient component = 1.524E-02 RMS gradient = 3.421E-03 Gradient time: CPU 24.56 s wall 44.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:51:49 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.949842 Powell 0.050158 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 23 Coordinates (Angstroms) ATOM X Y Z 1 C -1.685413 -3.582197 -0.378661 2 C -1.034724 -2.187205 -0.385770 3 O -1.924322 -1.237757 0.111233 4 H -0.741195 -1.952167 -1.413192 5 H -2.592826 -3.555051 -0.964619 6 H -1.948818 -3.824683 0.644644 7 H -1.017368 -4.338290 -0.772124 8 H 0.324685 -3.156290 1.068357 9 C 0.259280 -2.234898 0.503206 10 Mg 1.126437 -0.104694 0.090777 11 H 1.182640 -2.226356 -0.084451 12 H 0.167174 -1.473101 1.289339 13 Br 3.444219 -0.106248 -0.156111 14 H -5.233777 0.875160 1.032604 15 C -4.668961 1.206896 0.154866 16 Mg -2.709676 0.397010 0.212403 17 H -4.748715 2.294113 0.104936 18 H -5.191328 0.800148 -0.716624 19 Br -0.423781 1.740056 0.338206 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.674158127 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030208 -0.008793 -0.001089 0.001900 0.002279 0.003246 0.003499 0.006490 0.007530 0.009490 0.011636 0.015243 0.019077 0.020415 0.029185 0.032728 0.038172 0.044695 0.051409 0.054654 0.064364 0.067404 0.069131 0.076818 0.088353 0.102279 0.103702 0.104539 0.107161 0.114786 0.132679 0.143845 0.158443 0.183447 0.205348 0.237265 0.310860 0.386160 0.473879 0.481725 0.523562 0.531384 0.611492 0.672151 0.734683 0.780512 0.786372 0.835731 0.850552 0.992030 1.458251 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00014216 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01144942 Calculated Step too Large. Step scaled by 0.140501 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.015236 0.000300 NO Displacement 0.113371 0.001200 NO Energy change -0.001316 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.676431 -3.576896 -0.376182 2 C -1.018267 -2.205011 -0.393895 3 O -1.893134 -1.225085 0.078974 4 H -0.705739 -1.982622 -1.419923 5 H -2.583021 -3.554726 -0.967879 6 H -1.949667 -3.815507 0.645850 7 H -1.018347 -4.351458 -0.760515 8 H 0.323517 -3.164459 1.077307 9 C 0.272335 -2.245311 0.502782 10 Mg 1.076648 -0.100635 0.087192 11 H 1.199320 -2.242124 -0.070564 12 H 0.183349 -1.492453 1.286090 13 Br 3.393667 -0.100242 -0.189425 14 H -5.240732 0.905254 1.037068 15 C -4.674233 1.215653 0.154064 16 Mg -2.717522 0.390725 0.206787 17 H -4.732785 2.304457 0.095466 18 H -5.208110 0.814371 -0.712376 19 Br -0.447315 1.760515 0.398199 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1142.0287266339 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:51:50 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005045 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:51:50 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1179 shell pairs There are 9747 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:52:07 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6784368251 6.08E-03 2 -5748.6754185330 1.15E-04 3 -5748.6755152729 4.03E-05 4 -5748.6755293192 1.55E-05 5 -5748.6755306687 4.65E-06 6 -5748.6755308153 1.80E-06 7 -5748.6755308229 4.15E-07 8 -5748.6755309373 9.23E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.94 s wall 77.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:53:29 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.586446 2 C 0.162902 3 O -0.773712 4 H 0.184466 5 H 0.231472 6 H 0.215981 7 H 0.186363 8 H 0.302477 9 C -0.858457 10 Mg 0.697752 11 H 0.289081 12 H 0.283395 13 Br -0.371132 14 H 0.179124 15 C -0.977734 16 Mg 0.823617 17 H 0.177067 18 H 0.177984 19 Br -0.344200 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.0072 Y -3.9080 Z 0.2091 Tot 4.0411 Quadrupole Moments (Debye-Ang) XX -124.5717 XY 2.3345 YY -88.4967 XZ 1.9251 YZ -1.1692 ZZ -85.6588 Octapole Moments (Debye-Ang^2) XXX 120.2162 XXY -0.2168 XYY 34.3510 YYY 33.5404 XXZ -6.1619 XYZ -1.1657 YYZ -5.4027 XZZ 19.2265 YZZ 16.6359 ZZZ -16.7832 Hexadecapole Moments (Debye-Ang^3) XXXX -3992.5389 XXXY 191.3744 XXYY -863.9065 XYYY 50.4045 YYYY -1549.5597 XXXZ 72.6842 XXYZ -20.6098 XYYZ 23.0581 YYYZ -79.0529 XXZZ -569.5869 XYZZ 16.5677 YYZZ -292.1947 XZZZ 50.3795 YZZZ -71.3227 ZZZZ -177.9505 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:53:31 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0036941 -0.0014095 -0.0033918 0.0001234 -0.0008014 0.0005153 2 0.0059528 -0.0033536 -0.0105820 0.0019308 -0.0004313 0.0002808 3 0.0008270 0.0003717 0.0002587 -0.0014374 0.0004112 0.0006274 7 8 9 10 11 12 1 0.0006551 0.0001107 0.0034949 0.0013698 -0.0016585 0.0000114 2 -0.0016401 -0.0008441 0.0165840 -0.0159169 0.0001101 -0.0023813 3 -0.0004149 0.0012488 -0.0003772 0.0017783 -0.0018653 -0.0028259 13 14 15 16 17 18 1 0.0047009 -0.0012109 -0.0004017 -0.0028208 -0.0016372 -0.0011658 2 0.0004101 -0.0007090 -0.0000292 0.0072088 0.0020623 -0.0005407 3 0.0005308 0.0009231 -0.0007579 0.0007893 -0.0002902 -0.0006869 19 1 -0.0001782 2 0.0018887 3 0.0008894 Max gradient component = 1.658E-02 RMS gradient = 3.897E-03 Gradient time: CPU 25.00 s wall 42.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:54:13 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.961539 Powell 0.038461 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 24 Coordinates (Angstroms) ATOM X Y Z 1 C -1.676431 -3.576896 -0.376182 2 C -1.018267 -2.205011 -0.393895 3 O -1.893134 -1.225085 0.078974 4 H -0.705739 -1.982622 -1.419923 5 H -2.583021 -3.554726 -0.967879 6 H -1.949667 -3.815507 0.645850 7 H -1.018347 -4.351458 -0.760515 8 H 0.323517 -3.164459 1.077307 9 C 0.272335 -2.245311 0.502782 10 Mg 1.076648 -0.100635 0.087192 11 H 1.199320 -2.242124 -0.070564 12 H 0.183349 -1.492453 1.286090 13 Br 3.393667 -0.100242 -0.189425 14 H -5.240732 0.905254 1.037068 15 C -4.674233 1.215653 0.154064 16 Mg -2.717522 0.390725 0.206787 17 H -4.732785 2.304457 0.095466 18 H -5.208110 0.814371 -0.712376 19 Br -0.447315 1.760515 0.398199 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.675530937 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030688 -0.007993 -0.001155 0.001887 0.002766 0.003276 0.003510 0.006523 0.007554 0.010021 0.011730 0.015682 0.019109 0.020416 0.029601 0.032738 0.038179 0.044736 0.051426 0.054718 0.064413 0.067771 0.069104 0.076815 0.088350 0.102279 0.103699 0.104546 0.107210 0.114822 0.133231 0.144029 0.158534 0.183472 0.205820 0.242899 0.311727 0.387297 0.474515 0.481705 0.527018 0.537846 0.611505 0.672186 0.735311 0.780524 0.786383 0.835740 0.850606 0.996505 1.458167 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00055992 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01131230 Calculated Step too Large. Step scaled by 0.157802 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.016584 0.000300 NO Displacement 0.118293 0.001200 NO Energy change -0.001373 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.681116 -3.582812 -0.367611 2 C -0.994603 -2.207272 -0.406055 3 O -1.854221 -1.205646 0.053133 4 H -0.682217 -2.012388 -1.436661 5 H -2.586055 -3.550167 -0.957788 6 H -1.951341 -3.804534 0.659107 7 H -1.029892 -4.362452 -0.746672 8 H 0.345925 -3.181393 1.064959 9 C 0.290744 -2.262779 0.496021 10 Mg 1.025523 -0.097808 0.091380 11 H 1.222419 -2.250002 -0.067644 12 H 0.188565 -1.510660 1.280797 13 Br 3.342673 -0.093342 -0.205042 14 H -5.251104 0.931398 1.036810 15 C -4.678852 1.220530 0.149306 16 Mg -2.716931 0.388670 0.206292 17 H -4.720142 2.310596 0.079935 18 H -5.222040 0.820934 -0.712042 19 Br -0.463804 1.783569 0.460797 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1143.7441550349 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:54:14 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005000 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:54:14 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1179 shell pairs There are 9747 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:54:14 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6750461946 5.87E-03 2 -5748.6770582230 1.15E-04 3 -5748.6771496380 4.40E-05 4 -5748.6771614304 2.25E-05 5 -5748.6771639703 4.67E-06 6 -5748.6771641429 1.77E-06 7 -5748.6771641808 4.35E-07 8 -5748.6771641654 1.04E-07 9 -5748.6771641600 2.82E-08 Convergence criterion met --------------------------------------- SCF time: CPU 42.30 s wall 86.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:55:40 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.587314 2 C 0.157867 3 O -0.775928 4 H 0.189144 5 H 0.231057 6 H 0.215315 7 H 0.187968 8 H 0.302523 9 C -0.861280 10 Mg 0.698695 11 H 0.294302 12 H 0.282587 13 Br -0.374131 14 H 0.178354 15 C -0.974198 16 Mg 0.826866 17 H 0.176939 18 H 0.177611 19 Br -0.346378 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.8083 Y -4.0903 Z 0.1965 Tot 4.1740 Quadrupole Moments (Debye-Ang) XX -124.0024 XY 2.5232 YY -88.3304 XZ 1.8738 YZ -1.3989 ZZ -85.7279 Octapole Moments (Debye-Ang^2) XXX 124.4982 XXY -1.7729 XYY 35.7094 YYY 30.7394 XXZ -6.1104 XYZ -0.9437 YYZ -6.2744 XZZ 20.3548 YZZ 15.8320 ZZZ -19.0087 Hexadecapole Moments (Debye-Ang^3) XXXX -3935.4099 XXXY 196.1173 XXYY -857.4932 XYYY 53.6306 YYYY -1560.9919 XXXZ 74.6775 XXYZ -23.5421 XYYZ 24.0960 YYYZ -86.1980 XXZZ -563.1694 XYZZ 17.9985 YYZZ -295.2775 XZZZ 53.5639 YZZZ -78.3979 ZZZZ -184.3570 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:55:40 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000192 0.0032987 -0.0059558 -0.0001793 0.0003626 0.0004596 2 -0.0026575 0.0068221 -0.0111190 0.0012474 -0.0000480 0.0001371 3 0.0002768 -0.0007533 0.0010005 -0.0016729 0.0009448 0.0009160 7 8 9 10 11 12 1 0.0003057 0.0012795 0.0036729 0.0024384 -0.0016280 -0.0009849 2 -0.0000651 0.0010117 0.0125801 -0.0164813 -0.0007511 -0.0006030 3 -0.0000301 0.0003186 0.0003218 0.0020028 -0.0016202 -0.0032738 13 14 15 16 17 18 1 0.0047301 -0.0018530 -0.0007905 -0.0022288 -0.0017345 -0.0014476 2 0.0001549 -0.0005575 0.0000221 0.0059409 0.0025745 -0.0004024 3 0.0006818 0.0013144 -0.0012018 0.0008202 -0.0002555 -0.0006725 19 1 0.0002358 2 0.0021941 3 0.0008824 Max gradient component = 1.648E-02 RMS gradient = 3.735E-03 Gradient time: CPU 24.91 s wall 39.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:56:19 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.973886 Powell 0.026114 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 25 Coordinates (Angstroms) ATOM X Y Z 1 C -1.681116 -3.582812 -0.367611 2 C -0.994603 -2.207272 -0.406055 3 O -1.854221 -1.205646 0.053133 4 H -0.682217 -2.012388 -1.436661 5 H -2.586055 -3.550167 -0.957788 6 H -1.951341 -3.804534 0.659107 7 H -1.029892 -4.362452 -0.746672 8 H 0.345925 -3.181393 1.064959 9 C 0.290744 -2.262779 0.496021 10 Mg 1.025523 -0.097808 0.091380 11 H 1.222419 -2.250002 -0.067644 12 H 0.188565 -1.510660 1.280797 13 Br 3.342673 -0.093342 -0.205042 14 H -5.251104 0.931398 1.036810 15 C -4.678852 1.220530 0.149306 16 Mg -2.716931 0.388670 0.206292 17 H -4.720142 2.310596 0.079935 18 H -5.222040 0.820934 -0.712042 19 Br -0.463804 1.783569 0.460797 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.677164160 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.031071 -0.007898 -0.001206 0.001883 0.003126 0.003273 0.003506 0.006647 0.007562 0.010115 0.011749 0.015689 0.019091 0.020467 0.029598 0.032955 0.038185 0.044765 0.051424 0.054949 0.064411 0.067925 0.069437 0.076816 0.088587 0.102282 0.103696 0.104546 0.107238 0.114834 0.133227 0.144131 0.159145 0.183487 0.206006 0.245674 0.313095 0.390829 0.475092 0.481684 0.528254 0.543057 0.611508 0.672247 0.735766 0.780553 0.786396 0.835732 0.850630 0.996609 1.458043 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00140123 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.01164172 Calculated Step too Large. Step scaled by 0.163952 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.016481 0.000300 NO Displacement 0.107091 0.001200 NO Energy change -0.001633 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.685278 -3.574767 -0.353296 2 C -0.980758 -2.220879 -0.413689 3 O -1.814484 -1.185000 0.029581 4 H -0.665966 -2.044774 -1.446767 5 H -2.596491 -3.542917 -0.936913 6 H -1.950916 -3.790077 0.676083 7 H -1.050460 -4.372138 -0.731514 8 H 0.370584 -3.197901 1.041206 9 C 0.310665 -2.275157 0.480037 10 Mg 0.980646 -0.089034 0.108428 11 H 1.237606 -2.250814 -0.090707 12 H 0.209388 -1.542451 1.273148 13 Br 3.300385 -0.085293 -0.200820 14 H -5.262087 0.951806 1.032272 15 C -4.683364 1.222654 0.142507 16 Mg -2.714281 0.389115 0.205587 17 H -4.711842 2.313141 0.061753 18 H -5.230606 0.822351 -0.715345 19 Br -0.479209 1.806579 0.517467 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1145.3683672143 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:56:20 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004964 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:56:20 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1178 shell pairs There are 9791 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:56:20 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6793920121 4.97E-03 2 -5748.6787614985 1.18E-04 3 -5748.6788707958 4.21E-05 4 -5748.6788883175 1.47E-05 5 -5748.6788896375 4.90E-06 6 -5748.6788898338 1.90E-06 7 -5748.6788898834 4.12E-07 8 -5748.6788899363 8.12E-08 Convergence criterion met --------------------------------------- SCF time: CPU 39.32 s wall 85.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:57:46 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.589326 2 C 0.155285 3 O -0.777068 4 H 0.193056 5 H 0.231301 6 H 0.215128 7 H 0.189708 8 H 0.301953 9 C -0.866335 10 Mg 0.699341 11 H 0.299245 12 H 0.283639 13 Br -0.377599 14 H 0.177735 15 C -0.970897 16 Mg 0.829017 17 H 0.176829 18 H 0.177377 19 Br -0.348389 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.6033 Y -4.2696 Z 0.1930 Tot 4.3163 Quadrupole Moments (Debye-Ang) XX -123.5194 XY 2.8223 YY -88.0155 XZ 1.7645 YZ -1.5812 ZZ -85.7778 Octapole Moments (Debye-Ang^2) XXX 127.7595 XXY -3.5365 XYY 36.1672 YYY 26.9496 XXZ -6.8719 XYZ -0.7184 YYZ -7.7700 XZZ 21.4499 YZZ 14.9258 ZZZ -22.1776 Hexadecapole Moments (Debye-Ang^3) XXXX -3889.5644 XXXY 200.2266 XXYY -850.9379 XYYY 58.8170 YYYY -1566.4566 XXXZ 71.7598 XXYZ -25.7835 XYYZ 23.9372 YYYZ -91.5929 XXZZ -557.9235 XYZZ 19.0735 YYZZ -297.8071 XZZZ 52.7354 YZZZ -84.8458 ZZZZ -189.3930 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:57:46 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0027146 0.0003571 -0.0077474 0.0005430 -0.0005057 0.0004252 2 0.0036146 0.0008558 -0.0108658 0.0017037 -0.0007776 -0.0002811 3 0.0007830 0.0004034 0.0011205 -0.0016932 0.0004182 0.0006235 7 8 9 10 11 12 1 0.0009132 0.0005279 0.0041767 0.0034899 -0.0012449 -0.0005244 2 -0.0017811 0.0019055 0.0180521 -0.0165615 -0.0012495 -0.0042399 3 -0.0007155 0.0008452 0.0031428 0.0025568 -0.0024506 -0.0064602 13 14 15 16 17 18 1 0.0050721 -0.0024386 -0.0014483 -0.0018501 -0.0017902 -0.0014927 2 -0.0001705 -0.0003922 0.0000381 0.0053395 0.0029082 -0.0001683 3 0.0006523 0.0015825 -0.0016270 0.0008872 -0.0002826 -0.0004428 19 1 0.0008226 2 0.0020702 3 0.0006565 Max gradient component = 1.805E-02 RMS gradient = 4.241E-03 Gradient time: CPU 25.03 s wall 44.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 14:58:31 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.985928 Powell 0.014072 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 26 Coordinates (Angstroms) ATOM X Y Z 1 C -1.685278 -3.574767 -0.353296 2 C -0.980758 -2.220879 -0.413689 3 O -1.814484 -1.185000 0.029581 4 H -0.665966 -2.044774 -1.446767 5 H -2.596491 -3.542917 -0.936913 6 H -1.950916 -3.790077 0.676083 7 H -1.050460 -4.372138 -0.731514 8 H 0.370584 -3.197901 1.041206 9 C 0.310665 -2.275157 0.480037 10 Mg 0.980646 -0.089034 0.108428 11 H 1.237606 -2.250814 -0.090707 12 H 0.209388 -1.542451 1.273148 13 Br 3.300385 -0.085293 -0.200820 14 H -5.262087 0.951806 1.032272 15 C -4.683364 1.222654 0.142507 16 Mg -2.714281 0.389115 0.205587 17 H -4.711842 2.313141 0.061753 18 H -5.230606 0.822351 -0.715345 19 Br -0.479209 1.806579 0.517467 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678889936 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.032787 -0.006138 -0.001244 0.001885 0.003192 0.003360 0.003502 0.006649 0.007564 0.010577 0.011836 0.016074 0.019331 0.020490 0.029939 0.032958 0.038193 0.044957 0.051485 0.055062 0.064439 0.067993 0.069439 0.076819 0.088581 0.102295 0.103698 0.104547 0.107698 0.114860 0.133360 0.144293 0.159135 0.183499 0.205952 0.247173 0.313224 0.390910 0.475091 0.481669 0.528293 0.547537 0.612134 0.672399 0.735801 0.780564 0.786399 0.835735 0.850631 0.998725 1.457881 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00361455 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00924324 Calculated Step too Large. Step scaled by 0.172177 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.018052 0.000300 NO Displacement 0.092371 0.001200 NO Energy change -0.001726 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.699989 -3.577405 -0.332338 2 C -0.975769 -2.223328 -0.421664 3 O -1.788751 -1.170222 0.021981 4 H -0.674164 -2.069972 -1.460471 5 H -2.618149 -3.539654 -0.903065 6 H -1.949169 -3.782577 0.703621 7 H -1.076562 -4.379100 -0.715876 8 H 0.411633 -3.213456 0.997299 9 C 0.328647 -2.283341 0.450233 10 Mg 0.964862 -0.074550 0.133700 11 H 1.245710 -2.236695 -0.128546 12 H 0.225642 -1.567075 1.253959 13 Br 3.288006 -0.079916 -0.166087 14 H -5.270728 0.962105 1.021359 15 C -4.688165 1.222537 0.131493 16 Mg -2.707835 0.389386 0.210603 17 H -4.710993 2.313094 0.041845 18 H -5.233912 0.818638 -0.725375 19 Br -0.486781 1.825974 0.566348 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1144.7551768239 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 14:58:31 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004960 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 14:58:31 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1177 shell pairs There are 9800 function pairs Smallest overlap matrix eigenvalue = 2.40E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 14:58:32 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6805583278 3.14E-03 2 -5748.6797577494 1.03E-04 3 -5748.6798283866 4.08E-05 4 -5748.6798378461 2.18E-05 5 -5748.6798400704 3.82E-06 6 -5748.6798402006 1.50E-06 7 -5748.6798402407 3.47E-07 8 -5748.6798401884 7.57E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.48 s wall 75.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 14:59:48 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.590615 2 C 0.155914 3 O -0.778515 4 H 0.195789 5 H 0.230681 6 H 0.214122 7 H 0.190395 8 H 0.300561 9 C -0.864649 10 Mg 0.699025 11 H 0.301235 12 H 0.282129 13 Br -0.379568 14 H 0.177153 15 C -0.966282 16 Mg 0.829642 17 H 0.176182 18 H 0.176762 19 Br -0.349962 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.5363 Y -4.3203 Z 0.1483 Tot 4.3559 Quadrupole Moments (Debye-Ang) XX -123.3972 XY 2.9302 YY -88.0352 XZ 1.4700 YZ -1.6505 ZZ -85.8182 Octapole Moments (Debye-Ang^2) XXX 128.7526 XXY -4.7778 XYY 36.6021 YYY 24.8592 XXZ -8.4072 XYZ -0.6503 YYZ -9.7512 XZZ 21.8783 YZZ 14.2650 ZZZ -27.0254 Hexadecapole Moments (Debye-Ang^3) XXXX -3879.1463 XXXY 201.2598 XXYY -850.2683 XYYY 58.5940 YYYY -1576.4980 XXXZ 61.6330 XXYZ -27.2865 XYYZ 21.8036 YYYZ -96.4073 XXZZ -556.6903 XYZZ 19.1903 YYZZ -300.1994 XZZZ 46.2177 YZZZ -89.9472 ZZZZ -192.3898 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 14:59:48 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002458 0.0026106 -0.0099294 0.0010089 0.0001099 0.0002500 2 -0.0017493 0.0072922 -0.0108547 0.0010640 -0.0006696 -0.0006752 3 0.0006173 -0.0005015 0.0016518 -0.0012572 0.0004700 0.0009587 7 8 9 10 11 12 1 0.0006017 0.0010772 0.0057974 0.0043273 -0.0026676 -0.0006467 2 -0.0007292 0.0018985 0.0194795 -0.0167045 -0.0019974 -0.0051890 3 -0.0005067 0.0014120 0.0028409 0.0024818 -0.0010269 -0.0085114 13 14 15 16 17 18 1 0.0051989 -0.0024215 -0.0031069 0.0000605 -0.0018320 -0.0016417 2 -0.0005192 -0.0002642 0.0002176 0.0034551 0.0032674 -0.0000110 3 0.0006301 0.0014210 -0.0015698 0.0009917 -0.0003803 -0.0004401 19 1 0.0009576 2 0.0026889 3 0.0007184 Max gradient component = 1.948E-02 RMS gradient = 4.627E-03 Gradient time: CPU 24.49 s wall 87.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:01:17 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.977613 Powell 0.022387 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 27 Coordinates (Angstroms) ATOM X Y Z 1 C -1.699989 -3.577405 -0.332338 2 C -0.975769 -2.223328 -0.421664 3 O -1.788751 -1.170222 0.021981 4 H -0.674164 -2.069972 -1.460471 5 H -2.618149 -3.539654 -0.903065 6 H -1.949169 -3.782577 0.703621 7 H -1.076562 -4.379100 -0.715876 8 H 0.411633 -3.213456 0.997299 9 C 0.328647 -2.283341 0.450233 10 Mg 0.964862 -0.074550 0.133700 11 H 1.245710 -2.236695 -0.128546 12 H 0.225642 -1.567075 1.253959 13 Br 3.288006 -0.079916 -0.166087 14 H -5.270728 0.962105 1.021359 15 C -4.688165 1.222537 0.131493 16 Mg -2.707835 0.389386 0.210603 17 H -4.710993 2.313094 0.041845 18 H -5.233912 0.818638 -0.725375 19 Br -0.486781 1.825974 0.566348 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.679840188 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.033250 -0.003413 -0.001189 0.002032 0.003215 0.003329 0.003525 0.006647 0.007570 0.010653 0.011913 0.016302 0.019329 0.020623 0.029905 0.033069 0.038226 0.045275 0.051473 0.055194 0.064467 0.068042 0.069770 0.076816 0.088638 0.102366 0.103700 0.104550 0.107732 0.115045 0.133581 0.144414 0.160139 0.183512 0.206309 0.247312 0.315597 0.392346 0.475073 0.481734 0.528617 0.549805 0.612138 0.672625 0.735810 0.780562 0.786411 0.835738 0.850627 0.999469 1.457745 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00586091 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00451507 Calculated Step too Large. Step scaled by 0.193059 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.019479 0.000300 NO Displacement 0.106596 0.001200 NO Energy change -0.000950 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.706409 -3.575744 -0.314844 2 C -0.985940 -2.230194 -0.420053 3 O -1.786255 -1.171554 0.032932 4 H -0.701362 -2.079624 -1.462513 5 H -2.636147 -3.543086 -0.869891 6 H -1.937953 -3.784516 0.724465 7 H -1.092901 -4.382127 -0.709414 8 H 0.453709 -3.220824 0.947626 9 C 0.338574 -2.285217 0.421138 10 Mg 0.980838 -0.056547 0.173420 11 H 1.243647 -2.212188 -0.181537 12 H 0.236655 -1.587009 1.236417 13 Br 3.306355 -0.078884 -0.109678 14 H -5.295087 0.978870 1.014059 15 C -4.693522 1.224403 0.125842 16 Mg -2.710588 0.383631 0.214374 17 H -4.706468 2.316862 0.024324 18 H -5.233205 0.815225 -0.732061 19 Br -0.490408 1.822968 0.564417 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1143.8951605126 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:01:18 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000004990 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:01:18 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1175 shell pairs There are 9783 function pairs Smallest overlap matrix eigenvalue = 2.40E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:01:29 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6767141147 3.57E-03 2 -5748.6794182500 9.45E-05 3 -5748.6794794053 3.28E-05 4 -5748.6794870755 1.61E-05 5 -5748.6794880775 2.92E-06 6 -5748.6794881541 9.86E-07 7 -5748.6794880938 2.63E-07 8 -5748.6794880297 6.79E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.01 s wall 74.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:02:46 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591030 2 C 0.160073 3 O -0.779351 4 H 0.195817 5 H 0.229988 6 H 0.213549 7 H 0.189666 8 H 0.299180 9 C -0.858018 10 Mg 0.697247 11 H 0.298295 12 H 0.279427 13 Br -0.380516 14 H 0.175086 15 C -0.961862 16 Mg 0.828940 17 H 0.174638 18 H 0.176365 19 Br -0.347494 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.5681 Y -4.2194 Z 0.1252 Tot 4.2593 Quadrupole Moments (Debye-Ang) XX -123.5648 XY 2.9339 YY -88.1314 XZ 1.3138 YZ -1.5308 ZZ -85.7957 Octapole Moments (Debye-Ang^2) XXX 127.1288 XXY -5.0644 XYY 36.5384 YYY 25.2425 XXZ -10.8237 XYZ -0.6518 YYZ -11.4224 XZZ 21.9049 YZZ 14.3907 ZZZ -30.8850 Hexadecapole Moments (Debye-Ang^3) XXXX -3907.0910 XXXY 201.4092 XXYY -854.5426 XYYY 57.4302 YYYY -1578.2295 XXXZ 47.9884 XXYZ -26.5011 XYYZ 18.3116 YYYZ -94.8736 XXZZ -559.9616 XYZZ 18.8319 YYZZ -300.3627 XZZZ 35.4034 YZZZ -88.9720 ZZZZ -189.0495 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:02:46 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0024699 -0.0000882 -0.0093308 0.0011913 -0.0006543 0.0002989 2 0.0031426 0.0040875 -0.0103872 0.0010059 -0.0011043 -0.0009012 3 0.0008803 0.0005800 0.0011010 -0.0004834 -0.0001313 0.0007176 7 8 9 10 11 12 1 0.0008363 0.0009457 0.0040480 0.0030525 -0.0000502 -0.0006278 2 -0.0017856 0.0037207 0.0192101 -0.0146311 -0.0025171 -0.0066983 3 -0.0008851 0.0006370 0.0069745 0.0029093 -0.0025929 -0.0102050 13 14 15 16 17 18 1 0.0051460 -0.0050696 -0.0018903 0.0012833 -0.0016308 -0.0015379 2 -0.0008025 -0.0008389 -0.0004779 0.0031517 0.0050116 -0.0002097 3 0.0003085 0.0040151 -0.0041726 0.0006923 -0.0004332 -0.0001144 19 1 0.0016080 2 0.0010236 3 0.0002025 Max gradient component = 1.921E-02 RMS gradient = 4.628E-03 Gradient time: CPU 24.86 s wall 46.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:03:33 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.976016 Powell 0.023984 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 28 Coordinates (Angstroms) ATOM X Y Z 1 C -1.706409 -3.575744 -0.314844 2 C -0.985940 -2.230194 -0.420053 3 O -1.786255 -1.171554 0.032932 4 H -0.701362 -2.079624 -1.462513 5 H -2.636147 -3.543086 -0.869891 6 H -1.937953 -3.784516 0.724465 7 H -1.092901 -4.382127 -0.709414 8 H 0.453709 -3.220824 0.947626 9 C 0.338574 -2.285217 0.421138 10 Mg 0.980838 -0.056547 0.173420 11 H 1.243647 -2.212188 -0.181537 12 H 0.236655 -1.587009 1.236417 13 Br 3.306355 -0.078884 -0.109678 14 H -5.295087 0.978870 1.014059 15 C -4.693522 1.224403 0.125842 16 Mg -2.710588 0.383631 0.214374 17 H -4.706468 2.316862 0.024324 18 H -5.233205 0.815225 -0.732061 19 Br -0.490408 1.822968 0.564417 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.679488030 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030741 -0.006161 -0.000159 0.002445 0.003184 0.003360 0.003879 0.006745 0.007937 0.011215 0.012136 0.016369 0.020211 0.020832 0.029799 0.033245 0.038227 0.045274 0.051533 0.055299 0.064547 0.068167 0.069693 0.076838 0.088795 0.102452 0.103700 0.104547 0.108326 0.115036 0.133547 0.144785 0.160243 0.183571 0.206355 0.248065 0.315756 0.392498 0.475345 0.482423 0.528657 0.552329 0.614099 0.672955 0.735813 0.781532 0.786453 0.835755 0.850627 0.999539 1.457732 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00606389 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00617552 Calculated Step too Large. Step scaled by 0.017352 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.019210 0.000300 NO Displacement 0.095621 0.001200 NO Energy change 0.000352 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.720147 -3.581062 -0.294171 2 C -0.995797 -2.233586 -0.429161 3 O -1.787564 -1.169841 0.026212 4 H -0.727504 -2.091676 -1.476866 5 H -2.659996 -3.550114 -0.831843 6 H -1.933316 -3.778583 0.753411 7 H -1.114393 -4.391154 -0.693132 8 H 0.480198 -3.223900 0.906585 9 C 0.341680 -2.281970 0.389532 10 Mg 1.004437 -0.039898 0.202589 11 H 1.229967 -2.189051 -0.229446 12 H 0.238927 -1.595419 1.217188 13 Br 3.330770 -0.067452 -0.059078 14 H -5.270315 0.963848 0.999443 15 C -4.689542 1.222906 0.113574 16 Mg -2.709019 0.384175 0.209711 17 H -4.714070 2.311098 0.019173 18 H -5.230681 0.813078 -0.744413 19 Br -0.490103 1.833046 0.599712 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1140.5454848126 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:03:33 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005012 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:03:33 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1175 shell pairs There are 9780 function pairs Smallest overlap matrix eigenvalue = 2.40E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:03:34 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6809548616 2.87E-03 2 -5748.6793013006 8.65E-05 3 -5748.6793494672 2.95E-05 4 -5748.6793548572 1.55E-05 5 -5748.6793557786 2.55E-06 6 -5748.6793558433 7.33E-07 7 -5748.6793557964 2.18E-07 8 -5748.6793557744 5.53E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.48 s wall 105.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:05:22 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591269 2 C 0.164146 3 O -0.779906 4 H 0.195426 5 H 0.229691 6 H 0.212138 7 H 0.188912 8 H 0.297397 9 C -0.850837 10 Mg 0.697927 11 H 0.295891 12 H 0.276708 13 Br -0.379339 14 H 0.178034 15 C -0.965955 16 Mg 0.828328 17 H 0.176359 18 H 0.176201 19 Br -0.349851 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.6283 Y -4.1878 Z 0.0892 Tot 4.2356 Quadrupole Moments (Debye-Ang) XX -123.5583 XY 2.8991 YY -88.3863 XZ 0.8766 YZ -1.5485 ZZ -85.7876 Octapole Moments (Debye-Ang^2) XXX 123.9072 XXY -5.6283 XYY 36.0885 YYY 24.3955 XXZ -12.3084 XYZ -0.6546 YYZ -13.2746 XZZ 21.4001 YZZ 13.9134 ZZZ -35.5982 Hexadecapole Moments (Debye-Ang^3) XXXX -3927.8041 XXXY 196.0734 XXYY -858.5304 XYYY 51.5140 YYYY -1587.2237 XXXZ 31.7912 XXYZ -27.1807 XYYZ 14.4062 YYYZ -98.1189 XXZZ -563.0630 XYZZ 17.0775 YYZZ -302.1362 XZZZ 24.3947 YZZZ -92.6350 ZZZZ -191.4341 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:05:22 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0011260 0.0015646 -0.0093153 0.0014579 -0.0006583 -0.0002439 2 0.0007308 0.0058740 -0.0102563 0.0017124 -0.0009628 -0.0012677 3 0.0004377 -0.0004091 0.0010247 -0.0007199 -0.0000709 0.0021328 7 8 9 10 11 12 1 0.0010788 0.0009625 0.0059732 0.0039631 -0.0021755 -0.0007999 2 -0.0016186 0.0017286 0.0203669 -0.0153779 -0.0030370 -0.0061293 3 -0.0010459 0.0023284 0.0039414 0.0022365 -0.0017382 -0.0088199 13 14 15 16 17 18 1 0.0050545 -0.0005994 -0.0049481 0.0005429 -0.0019008 -0.0019301 2 -0.0007653 0.0002861 0.0012189 0.0025452 0.0021237 -0.0001991 3 0.0002071 -0.0009213 0.0008786 0.0010645 -0.0003275 -0.0008608 19 1 0.0008478 2 0.0030275 3 0.0006618 Max gradient component = 2.037E-02 RMS gradient = 4.590E-03 Gradient time: CPU 24.45 s wall 39.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:06:04 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.952589 Powell 0.047411 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 29 Coordinates (Angstroms) ATOM X Y Z 1 C -1.720147 -3.581062 -0.294171 2 C -0.995797 -2.233586 -0.429161 3 O -1.787564 -1.169841 0.026212 4 H -0.727504 -2.091676 -1.476866 5 H -2.659996 -3.550114 -0.831843 6 H -1.933316 -3.778583 0.753411 7 H -1.114393 -4.391154 -0.693132 8 H 0.480198 -3.223900 0.906585 9 C 0.341680 -2.281970 0.389532 10 Mg 1.004437 -0.039898 0.202589 11 H 1.229967 -2.189051 -0.229446 12 H 0.238927 -1.595419 1.217188 13 Br 3.330770 -0.067452 -0.059078 14 H -5.270315 0.963848 0.999443 15 C -4.689542 1.222906 0.113574 16 Mg -2.709019 0.384175 0.209711 17 H -4.714070 2.311098 0.019173 18 H -5.230681 0.813078 -0.744413 19 Br -0.490103 1.833046 0.599712 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.679355774 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030726 -0.005596 0.000058 0.002523 0.003205 0.003362 0.004275 0.006864 0.008793 0.011881 0.012415 0.016595 0.020625 0.021669 0.029910 0.034027 0.038240 0.045294 0.051585 0.055301 0.065160 0.068296 0.069848 0.076892 0.088995 0.102447 0.103707 0.104591 0.108596 0.115048 0.133632 0.145377 0.160350 0.183661 0.206344 0.248489 0.316255 0.392763 0.475606 0.485295 0.528786 0.553083 0.615130 0.673030 0.735822 0.785154 0.787154 0.835797 0.850647 0.999884 1.457746 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.000100 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00598218 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00564154 Calculated Step too Large. Step scaled by 0.033539 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.020367 0.000300 NO Displacement 0.105647 0.001200 NO Energy change 0.000132 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.729721 -3.584214 -0.276837 2 C -1.008809 -2.239059 -0.432751 3 O -1.789892 -1.171223 0.032472 4 H -0.758593 -2.105357 -1.486192 5 H -2.678418 -3.556694 -0.799381 6 H -1.924551 -3.776389 0.775269 7 H -1.130661 -4.396845 -0.681085 8 H 0.516606 -3.230559 0.852427 9 C 0.343523 -2.281313 0.359653 10 Mg 1.029428 -0.024799 0.234758 11 H 1.223277 -2.150975 -0.270829 12 H 0.235597 -1.608716 1.199269 13 Br 3.356048 -0.057337 -0.003172 14 H -5.289549 0.977392 0.996738 15 C -4.687127 1.219268 0.108525 16 Mg -2.709780 0.381531 0.210645 17 H -4.704061 2.310188 -0.000110 18 H -5.222642 0.802106 -0.748732 19 Br -0.487142 1.827441 0.608352 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1138.9816664722 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:06:04 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005032 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:06:04 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1174 shell pairs There are 9721 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:06:05 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6716799847 2.98E-03 2 -5748.6792030928 9.63E-05 3 -5748.6792660727 3.43E-05 4 -5748.6792740471 1.83E-05 5 -5748.6792753024 2.76E-06 6 -5748.6792753768 8.77E-07 7 -5748.6792753014 2.68E-07 8 -5748.6792753114 6.56E-08 Convergence criterion met --------------------------------------- SCF time: CPU 38.21 s wall 91.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:07:38 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591506 2 C 0.166301 3 O -0.780074 4 H 0.194758 5 H 0.229249 6 H 0.211668 7 H 0.188297 8 H 0.295460 9 C -0.839127 10 Mg 0.696215 11 H 0.290447 12 H 0.272959 13 Br -0.378452 14 H 0.175229 15 C -0.964173 16 Mg 0.829961 17 H 0.174900 18 H 0.176550 19 Br -0.348662 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.6952 Y -4.0789 Z 0.0099 Tot 4.1378 Quadrupole Moments (Debye-Ang) XX -123.7010 XY 2.7729 YY -88.5178 XZ 0.7599 YZ -1.4662 ZZ -85.8196 Octapole Moments (Debye-Ang^2) XXX 121.4243 XXY -5.6620 XYY 35.6703 YYY 24.7332 XXZ -14.8927 XYZ -0.6658 YYZ -15.0047 XZZ 21.0606 YZZ 13.9803 ZZZ -39.7615 Hexadecapole Moments (Debye-Ang^3) XXXX -3957.2622 XXXY 190.6035 XXYY -863.0033 XYYY 45.9568 YYYY -1588.7813 XXXZ 18.5824 XXYZ -27.0460 XYYZ 10.9123 YYYZ -98.0461 XXZZ -567.5358 XYZZ 15.4846 YYZZ -302.7363 XZZZ 13.4556 YZZZ -92.9975 ZZZZ -191.4478 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:07:39 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0014943 0.0004687 -0.0091056 0.0017470 -0.0006830 -0.0000489 2 0.0012959 0.0051190 -0.0089450 0.0013299 -0.0008735 -0.0012085 3 0.0000741 0.0004240 0.0016716 -0.0011229 -0.0002828 0.0020983 7 8 9 10 11 12 1 0.0011111 0.0011301 0.0036317 0.0036421 0.0000395 -0.0007174 2 -0.0017309 0.0015143 0.0180622 -0.0139575 -0.0026250 -0.0051360 3 -0.0009957 0.0022308 0.0044741 0.0020185 -0.0020400 -0.0087027 13 14 15 16 17 18 1 0.0047401 -0.0047753 -0.0012118 0.0005207 -0.0016096 -0.0015800 2 -0.0007272 -0.0007676 -0.0005332 0.0027858 0.0044956 -0.0003042 3 0.0000323 0.0039036 -0.0038469 0.0003699 -0.0004049 -0.0004013 19 1 0.0012062 2 0.0022059 3 0.0005001 Max gradient component = 1.806E-02 RMS gradient = 4.245E-03 Gradient time: CPU 25.02 s wall 49.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:08:29 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.961337 Powell 0.038663 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 30 Coordinates (Angstroms) ATOM X Y Z 1 C -1.729721 -3.584214 -0.276837 2 C -1.008809 -2.239059 -0.432751 3 O -1.789892 -1.171223 0.032472 4 H -0.758593 -2.105357 -1.486192 5 H -2.678418 -3.556694 -0.799381 6 H -1.924551 -3.776389 0.775269 7 H -1.130661 -4.396845 -0.681085 8 H 0.516606 -3.230559 0.852427 9 C 0.343523 -2.281313 0.359653 10 Mg 1.029428 -0.024799 0.234758 11 H 1.223277 -2.150975 -0.270829 12 H 0.235597 -1.608716 1.199269 13 Br 3.356048 -0.057337 -0.003172 14 H -5.289549 0.977392 0.996738 15 C -4.687127 1.219268 0.108525 16 Mg -2.709780 0.381531 0.210645 17 H -4.704061 2.310188 -0.000110 18 H -5.222642 0.802106 -0.748732 19 Br -0.487142 1.827441 0.608352 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.679275311 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.031127 -0.003729 0.000059 0.002564 0.003304 0.003393 0.004278 0.006865 0.008931 0.011934 0.013298 0.016954 0.020739 0.022118 0.030433 0.034784 0.038563 0.045296 0.051560 0.055309 0.065298 0.068361 0.069927 0.076909 0.089078 0.102477 0.103706 0.104677 0.108584 0.115037 0.133645 0.145693 0.160343 0.183696 0.206306 0.248571 0.316445 0.392950 0.475597 0.488678 0.528818 0.553161 0.615448 0.673176 0.735826 0.786058 0.790180 0.835801 0.850643 1.000206 1.457735 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.000100 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00519408 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00434215 Calculated Step too Large. Step scaled by 0.142049 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.018062 0.000300 NO Displacement 0.110470 0.001200 NO Energy change 0.000080 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.737286 -3.589315 -0.256933 2 C -1.020412 -2.244237 -0.438280 3 O -1.797189 -1.175774 0.027347 4 H -0.788080 -2.118845 -1.495551 5 H -2.694155 -3.567513 -0.765076 6 H -1.916238 -3.773943 0.799410 7 H -1.143596 -4.404217 -0.664049 8 H 0.546167 -3.233133 0.799599 9 C 0.345684 -2.277100 0.330340 10 Mg 1.054252 -0.007919 0.275036 11 H 1.209466 -2.119082 -0.317297 12 H 0.236273 -1.624087 1.185053 13 Br 3.381462 -0.047875 0.055286 14 H -5.272520 0.971884 0.985321 15 C -4.686559 1.224915 0.100659 16 Mg -2.711276 0.378031 0.207541 17 H -4.711880 2.312273 -0.002953 18 H -5.222015 0.807113 -0.756818 19 Br -0.488565 1.823268 0.610385 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1137.1217384709 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:08:33 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005056 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:08:33 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1173 shell pairs There are 9682 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:08:33 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6826731327 3.39E-03 2 -5748.6790408208 9.00E-05 3 -5748.6790932654 3.41E-05 4 -5748.6790996099 1.87E-05 5 -5748.6791009995 2.23E-06 6 -5748.6791010953 6.72E-07 7 -5748.6791010463 2.05E-07 8 -5748.6791010549 5.03E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.98 s wall 78.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:09:53 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591748 2 C 0.170126 3 O -0.781006 4 H 0.194739 5 H 0.228800 6 H 0.210623 7 H 0.187304 8 H 0.293977 9 C -0.830990 10 Mg 0.696474 11 H 0.286389 12 H 0.268892 13 Br -0.377661 14 H 0.177605 15 C -0.966133 16 Mg 0.827385 17 H 0.175936 18 H 0.176314 19 Br -0.347025 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.7618 Y -3.9942 Z 0.0557 Tot 4.0666 Quadrupole Moments (Debye-Ang) XX -123.7474 XY 2.7811 YY -88.7474 XZ 0.3620 YZ -1.3794 ZZ -85.7468 Octapole Moments (Debye-Ang^2) XXX 118.4036 XXY -6.0814 XYY 35.4669 YYY 25.2000 XXZ -16.5563 XYZ -0.6397 YYZ -16.5519 XZZ 20.5924 YZZ 13.9273 ZZZ -43.3818 Hexadecapole Moments (Debye-Ang^3) XXXX -3983.6584 XXXY 187.2964 XXYY -867.7278 XYYY 41.0393 YYYY -1593.0649 XXXZ 0.2743 XXYZ -26.7490 XYYZ 6.3917 YYYZ -97.2852 XXZZ -571.2400 XYZZ 14.1677 YYZZ -303.5235 XZZZ 0.3183 YZZZ -92.8273 ZZZZ -191.2893 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:09:53 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0012346 0.0006797 -0.0080728 0.0014711 -0.0007895 -0.0002054 2 0.0011611 0.0056219 -0.0095085 0.0016571 -0.0008936 -0.0013892 3 0.0003982 0.0001538 0.0006527 -0.0006220 -0.0003419 0.0020775 7 8 9 10 11 12 1 0.0011049 0.0009437 0.0037057 0.0030002 0.0003125 -0.0008460 2 -0.0015209 0.0014041 0.0180916 -0.0125189 -0.0032437 -0.0056166 3 -0.0009873 0.0023911 0.0052765 0.0022821 -0.0025905 -0.0083756 13 14 15 16 17 18 1 0.0047086 -0.0007523 -0.0047508 0.0006814 -0.0019464 -0.0017178 2 -0.0006590 0.0001827 0.0011448 0.0024582 0.0021970 -0.0002236 3 -0.0002905 -0.0007237 0.0005556 0.0010889 -0.0003683 -0.0007101 19 1 0.0012385 2 0.0016555 3 0.0001335 Max gradient component = 1.809E-02 RMS gradient = 4.081E-03 Gradient time: CPU 24.35 s wall 40.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:10:33 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.972234 Powell 0.027766 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 31 Coordinates (Angstroms) ATOM X Y Z 1 C -1.737286 -3.589315 -0.256933 2 C -1.020412 -2.244237 -0.438280 3 O -1.797189 -1.175774 0.027347 4 H -0.788080 -2.118845 -1.495551 5 H -2.694155 -3.567513 -0.765076 6 H -1.916238 -3.773943 0.799410 7 H -1.143596 -4.404217 -0.664049 8 H 0.546167 -3.233133 0.799599 9 C 0.345684 -2.277100 0.330340 10 Mg 1.054252 -0.007919 0.275036 11 H 1.209466 -2.119082 -0.317297 12 H 0.236273 -1.624087 1.185053 13 Br 3.381462 -0.047875 0.055286 14 H -5.272520 0.971884 0.985321 15 C -4.686559 1.224915 0.100659 16 Mg -2.711276 0.378031 0.207541 17 H -4.711880 2.312273 -0.002953 18 H -5.222015 0.807113 -0.756818 19 Br -0.488565 1.823268 0.610385 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.679101055 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.030002 -0.003557 0.000054 0.002624 0.003308 0.003599 0.004288 0.006900 0.008967 0.011944 0.013469 0.017675 0.020977 0.022297 0.030504 0.035519 0.039028 0.045356 0.051533 0.055324 0.065460 0.068424 0.069877 0.076915 0.089088 0.102547 0.103712 0.104790 0.108687 0.115019 0.133630 0.145867 0.160418 0.183686 0.206275 0.248532 0.316651 0.392947 0.475577 0.491289 0.528871 0.553149 0.615641 0.673278 0.735864 0.786186 0.792754 0.835806 0.850636 1.000336 1.457846 **WARNING** Magnitude of eigenvalue 3 too small. Replaced by 0.000100 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00510738 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00382146 Calculated Step too Large. Step scaled by 0.111733 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.018092 0.000300 NO Displacement 0.108007 0.001200 NO Energy change 0.000174 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.744510 -3.598736 -0.241595 2 C -1.037965 -2.251505 -0.444723 3 O -1.811632 -1.184894 0.028488 4 H -0.823690 -2.133061 -1.506754 5 H -2.707280 -3.584801 -0.738177 6 H -1.909338 -3.774003 0.819084 7 H -1.152466 -4.414655 -0.648087 8 H 0.569573 -3.228441 0.753529 9 C 0.340026 -2.267903 0.301146 10 Mg 1.087866 0.012384 0.297821 11 H 1.189518 -2.076363 -0.356187 12 H 0.228094 -1.624182 1.165885 13 Br 3.415388 -0.041356 0.112441 14 H -5.278441 0.979959 0.983607 15 C -4.677738 1.219964 0.096193 16 Mg -2.710194 0.370673 0.204341 17 H -4.692750 2.309441 -0.016724 18 H -5.213627 0.799011 -0.759613 19 Br -0.487301 1.822914 0.628346 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1133.8210647422 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:10:34 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005080 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:10:34 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1168 shell pairs There are 9658 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:10:40 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6738125870 3.54E-03 2 -5748.6788380981 9.20E-05 3 -5748.6788932749 3.39E-05 4 -5748.6788999288 1.83E-05 5 -5748.6789013150 2.73E-06 6 -5748.6789013974 8.66E-07 7 -5748.6789013166 2.56E-07 8 -5748.6789013280 6.34E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.92 s wall 129.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:12:50 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591966 2 C 0.171665 3 O -0.781849 4 H 0.193532 5 H 0.228681 6 H 0.210271 7 H 0.186640 8 H 0.291670 9 C -0.816629 10 Mg 0.696891 11 H 0.279379 12 H 0.264696 13 Br -0.375182 14 H 0.175535 15 C -0.966286 16 Mg 0.829058 17 H 0.174719 18 H 0.176474 19 Br -0.347300 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.9102 Y -3.8527 Z -0.0652 Tot 3.9593 Quadrupole Moments (Debye-Ang) XX -124.0194 XY 2.7415 YY -89.0018 XZ 0.2138 YZ -1.3305 ZZ -85.8094 Octapole Moments (Debye-Ang^2) XXX 115.8566 XXY -5.9338 XYY 34.8568 YYY 25.7050 XXZ -19.0885 XYZ -0.6518 YYZ -18.3059 XZZ 20.0336 YZZ 13.9530 ZZZ -47.7461 Hexadecapole Moments (Debye-Ang^3) XXXX -4018.6503 XXXY 180.5207 XXYY -873.9656 XYYY 35.0505 YYYY -1598.5848 XXXZ -13.6739 XXYZ -27.2189 XYYZ 2.6363 YYYZ -98.7811 XXZZ -577.2517 XYZZ 12.3085 YYZZ -305.0430 XZZZ -11.2535 YZZZ -94.9384 ZZZZ -194.4686 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:12:50 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0010900 -0.0001329 -0.0077371 0.0015214 -0.0005483 -0.0001513 2 0.0008392 0.0047444 -0.0078800 0.0015185 -0.0007032 -0.0013612 3 -0.0003190 0.0000121 0.0015865 -0.0009045 -0.0003933 0.0023928 7 8 9 10 11 12 1 0.0009737 0.0008153 0.0030379 0.0033913 0.0002944 -0.0005524 2 -0.0014182 -0.0004053 0.0174246 -0.0121037 -0.0026478 -0.0044093 3 -0.0007981 0.0031925 0.0028334 0.0013734 -0.0017531 -0.0068379 13 14 15 16 17 18 1 0.0046522 -0.0038939 -0.0013135 0.0010314 -0.0014345 -0.0017221 2 -0.0005405 -0.0007742 -0.0002140 0.0016761 0.0039287 -0.0005053 3 -0.0002811 0.0028574 -0.0027006 0.0001727 -0.0004494 -0.0005447 19 1 0.0006783 2 0.0028313 3 0.0005610 Max gradient component = 1.742E-02 RMS gradient = 3.802E-03 Gradient time: CPU 24.74 s wall 50.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:13:43 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.968424 Powell 0.031576 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 32 Coordinates (Angstroms) ATOM X Y Z 1 C -1.744510 -3.598736 -0.241595 2 C -1.037965 -2.251505 -0.444723 3 O -1.811632 -1.184894 0.028488 4 H -0.823690 -2.133061 -1.506754 5 H -2.707280 -3.584801 -0.738177 6 H -1.909338 -3.774003 0.819084 7 H -1.152466 -4.414655 -0.648087 8 H 0.569573 -3.228441 0.753529 9 C 0.340026 -2.267903 0.301146 10 Mg 1.087866 0.012384 0.297821 11 H 1.189518 -2.076363 -0.356187 12 H 0.228094 -1.624182 1.165885 13 Br 3.415388 -0.041356 0.112441 14 H -5.278441 0.979959 0.983607 15 C -4.677738 1.219964 0.096193 16 Mg -2.710194 0.370673 0.204341 17 H -4.692750 2.309441 -0.016724 18 H -5.213627 0.799011 -0.759613 19 Br -0.487301 1.822914 0.628346 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678901328 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029870 -0.003162 0.000105 0.002664 0.003318 0.004033 0.004417 0.006934 0.009003 0.011948 0.013609 0.018225 0.021252 0.022361 0.030599 0.035880 0.039756 0.045569 0.051508 0.055337 0.065523 0.068707 0.069836 0.076920 0.089108 0.102755 0.103711 0.104819 0.109103 0.115020 0.133612 0.145894 0.160534 0.183674 0.206232 0.248583 0.316713 0.392992 0.475660 0.493798 0.528908 0.553165 0.615718 0.673536 0.735958 0.786240 0.794759 0.835839 0.850702 1.000387 1.457998 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00443514 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00340297 Calculated Step too Large. Step scaled by 0.105710 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.017425 0.000300 NO Displacement 0.116210 0.001200 NO Energy change 0.000200 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.749616 -3.604301 -0.223371 2 C -1.049641 -2.256434 -0.453086 3 O -1.823260 -1.187334 0.009657 4 H -0.846187 -2.152058 -1.517901 5 H -2.719053 -3.599534 -0.707937 6 H -1.901702 -3.769231 0.840783 7 H -1.160645 -4.423223 -0.628890 8 H 0.593119 -3.224409 0.703369 9 C 0.336673 -2.261318 0.274967 10 Mg 1.121347 0.028704 0.339298 11 H 1.170999 -2.040401 -0.396326 12 H 0.219094 -1.631018 1.149836 13 Br 3.447924 -0.037058 0.173936 14 H -5.270236 0.977920 0.980470 15 C -4.678568 1.223595 0.094906 16 Mg -2.715269 0.370722 0.197341 17 H -4.699901 2.310241 -0.015813 18 H -5.209897 0.800719 -0.761908 19 Br -0.481650 1.808862 0.619688 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1132.0712787071 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:13:45 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005100 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:13:45 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1166 shell pairs There are 9610 function pairs Smallest overlap matrix eigenvalue = 2.39E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:13:52 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6798517789 4.38E-03 2 -5748.6786874151 9.18E-05 3 -5748.6787417755 3.79E-05 4 -5748.6787487344 1.93E-05 5 -5748.6787504391 2.57E-06 6 -5748.6787505598 8.59E-07 7 -5748.6787505757 2.42E-07 8 -5748.6787506255 6.10E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.76 s wall 67.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:14:59 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592412 2 C 0.174513 3 O -0.782077 4 H 0.193447 5 H 0.228211 6 H 0.209019 7 H 0.185582 8 H 0.289815 9 C -0.804541 10 Mg 0.696435 11 H 0.273105 12 H 0.259133 13 Br -0.373748 14 H 0.177112 15 C -0.969157 16 Mg 0.827887 17 H 0.175695 18 H 0.177117 19 Br -0.345138 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.9825 Y -3.7023 Z -0.0056 Tot 3.8305 Quadrupole Moments (Debye-Ang) XX -124.0396 XY 2.6906 YY -89.1981 XZ -0.1003 YZ -1.2712 ZZ -85.7441 Octapole Moments (Debye-Ang^2) XXX 111.9987 XXY -5.6834 XYY 34.2586 YYY 27.1582 XXZ -21.0586 XYZ -0.4530 YYZ -19.6724 XZZ 19.2771 YZZ 14.2104 ZZZ -50.8006 Hexadecapole Moments (Debye-Ang^3) XXXX -4054.7651 XXXY 176.5573 XXYY -879.2359 XYYY 30.2092 YYYY -1598.9803 XXXZ -32.2661 XXYZ -27.1745 XYYZ -2.3818 YYYZ -97.1103 XXZZ -582.7204 XYZZ 11.0152 YYZZ -305.2629 XZZZ -25.7643 YZZZ -94.0483 ZZZZ -195.1895 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:14:59 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0011836 0.0004756 -0.0064427 0.0015254 -0.0008053 -0.0003206 2 0.0007115 0.0054474 -0.0082755 0.0017880 -0.0008156 -0.0014704 3 0.0002166 0.0005634 0.0004207 -0.0005210 -0.0004631 0.0022536 7 8 9 10 11 12 1 0.0009901 0.0006264 0.0020989 0.0024182 0.0012319 -0.0008902 2 -0.0015097 0.0002117 0.0149998 -0.0098785 -0.0030643 -0.0041915 3 -0.0009381 0.0025671 0.0038395 0.0019776 -0.0027423 -0.0062986 13 14 15 16 17 18 1 0.0044876 -0.0016455 -0.0033404 -0.0000726 -0.0016068 -0.0011484 2 -0.0003656 -0.0000314 0.0004660 0.0028911 0.0021152 -0.0002692 3 -0.0005823 0.0004988 -0.0007441 0.0007052 -0.0002709 -0.0004241 19 1 0.0012347 2 0.0012411 3 -0.0000580 Max gradient component = 1.500E-02 RMS gradient = 3.383E-03 Gradient time: CPU 23.69 s wall 33.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:15:33 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.960455 Powell 0.039545 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 33 Coordinates (Angstroms) ATOM X Y Z 1 C -1.749616 -3.604301 -0.223371 2 C -1.049641 -2.256434 -0.453086 3 O -1.823260 -1.187334 0.009657 4 H -0.846187 -2.152058 -1.517901 5 H -2.719053 -3.599534 -0.707937 6 H -1.901702 -3.769231 0.840783 7 H -1.160645 -4.423223 -0.628890 8 H 0.593119 -3.224409 0.703369 9 C 0.336673 -2.261318 0.274967 10 Mg 1.121347 0.028704 0.339298 11 H 1.170999 -2.040401 -0.396326 12 H 0.219094 -1.631018 1.149836 13 Br 3.447924 -0.037058 0.173936 14 H -5.270236 0.977920 0.980470 15 C -4.678568 1.223595 0.094906 16 Mg -2.715269 0.370722 0.197341 17 H -4.699901 2.310241 -0.015813 18 H -5.209897 0.800719 -0.761908 19 Br -0.481650 1.808862 0.619688 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678750625 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029782 -0.002489 0.000631 0.002710 0.003310 0.004170 0.004617 0.006931 0.009040 0.012047 0.013618 0.018471 0.021846 0.022354 0.030597 0.035941 0.039914 0.045889 0.051497 0.055341 0.065884 0.068915 0.070014 0.076921 0.089123 0.103105 0.103713 0.104825 0.109375 0.115033 0.133600 0.145907 0.160788 0.183661 0.206325 0.248565 0.316825 0.392977 0.475724 0.495361 0.528929 0.553158 0.615939 0.673555 0.736140 0.786267 0.795604 0.835860 0.850737 1.000393 1.458572 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00383871 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00293207 Calculated Step too Large. Step scaled by 0.152953 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.015000 0.000300 NO Displacement 0.112296 0.001200 NO Energy change 0.000151 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.751932 -3.616359 -0.210170 2 C -1.069884 -2.264439 -0.453390 3 O -1.844842 -1.206650 0.028737 4 H -0.891103 -2.162131 -1.524007 5 H -2.726405 -3.620338 -0.684145 6 H -1.889134 -3.776896 0.856037 7 H -1.160025 -4.429757 -0.617699 8 H 0.620714 -3.217453 0.656053 9 C 0.332107 -2.250870 0.248203 10 Mg 1.146461 0.048316 0.355028 11 H 1.152276 -1.993813 -0.431275 12 H 0.216319 -1.631372 1.131472 13 Br 3.473470 -0.039819 0.233361 14 H -5.263480 0.984602 0.971978 15 C -4.668510 1.227319 0.087200 16 Mg -2.714706 0.355122 0.202606 17 H -4.684114 2.314561 -0.025296 18 H -5.204904 0.807153 -0.768982 19 Br -0.488774 1.807270 0.623309 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1129.5026762374 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:15:33 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005120 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:15:33 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1164 shell pairs There are 9605 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:15:33 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6773935766 3.90E-03 2 -5748.6784619151 9.52E-05 3 -5748.6785272203 3.13E-05 4 -5748.6785361913 9.64E-06 5 -5748.6785367313 3.15E-06 6 -5748.6785368014 1.12E-06 7 -5748.6785367247 3.13E-07 8 -5748.6785367253 6.73E-08 Convergence criterion met --------------------------------------- SCF time: CPU 36.73 s wall 37.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:16:12 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.591648 2 C 0.174465 3 O -0.783323 4 H 0.192235 5 H 0.227980 6 H 0.209284 7 H 0.185188 8 H 0.287442 9 C -0.790492 10 Mg 0.696869 11 H 0.265361 12 H 0.255958 13 Br -0.371487 14 H 0.176531 15 C -0.968898 16 Mg 0.827526 17 H 0.174868 18 H 0.176328 19 Br -0.344187 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.1339 Y -3.5721 Z -0.1025 Tot 3.7492 Quadrupole Moments (Debye-Ang) XX -124.2406 XY 2.8518 YY -89.5161 XZ -0.3967 YZ -1.0913 ZZ -85.7942 Octapole Moments (Debye-Ang^2) XXX 110.6426 XXY -5.5588 XYY 34.3747 YYY 28.4720 XXZ -23.0032 XYZ -0.7038 YYZ -21.2243 XZZ 18.8615 YZZ 14.5610 ZZZ -54.6836 Hexadecapole Moments (Debye-Ang^3) XXXX -4079.7130 XXXY 173.6723 XXYY -885.0991 XYYY 27.0166 YYYY -1605.6856 XXXZ -47.9979 XXYZ -26.6008 XYYZ -6.0499 YYYZ -96.4699 XXZZ -587.5156 XYZZ 10.1454 YYZZ -306.9371 XZZZ -37.8300 YZZZ -93.9787 ZZZZ -198.0287 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:16:13 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0012382 -0.0015280 -0.0066929 0.0012022 -0.0006345 -0.0000002 2 0.0005580 0.0047519 -0.0065572 0.0010204 -0.0004848 -0.0012346 3 -0.0006235 0.0009555 0.0015475 -0.0014546 -0.0006174 0.0018948 7 8 9 10 11 12 1 0.0005858 0.0010913 0.0005709 0.0026589 0.0027241 -0.0004079 2 -0.0004716 -0.0020417 0.0151846 -0.0096162 -0.0019604 -0.0035952 3 -0.0003133 0.0033415 0.0035879 0.0009849 -0.0023334 -0.0061453 13 14 15 16 17 18 1 0.0045384 -0.0017111 -0.0024736 0.0019737 -0.0016893 -0.0017305 2 -0.0003825 -0.0003983 0.0005287 0.0000908 0.0025913 -0.0003741 3 -0.0004649 0.0005135 -0.0004744 0.0004979 -0.0005298 -0.0006817 19 1 0.0002846 2 0.0023910 3 0.0003147 Max gradient component = 1.518E-02 RMS gradient = 3.278E-03 Gradient time: CPU 23.98 s wall 24.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:16:38 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.958736 Powell 0.041264 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 34 Coordinates (Angstroms) ATOM X Y Z 1 C -1.751932 -3.616359 -0.210170 2 C -1.069884 -2.264439 -0.453390 3 O -1.844842 -1.206650 0.028737 4 H -0.891103 -2.162131 -1.524007 5 H -2.726405 -3.620338 -0.684145 6 H -1.889134 -3.776896 0.856037 7 H -1.160025 -4.429757 -0.617699 8 H 0.620714 -3.217453 0.656053 9 C 0.332107 -2.250870 0.248203 10 Mg 1.146461 0.048316 0.355028 11 H 1.152276 -1.993813 -0.431275 12 H 0.216319 -1.631372 1.131472 13 Br 3.473470 -0.039819 0.233361 14 H -5.263480 0.984602 0.971978 15 C -4.668510 1.227319 0.087200 16 Mg -2.714706 0.355122 0.202606 17 H -4.684114 2.314561 -0.025296 18 H -5.204904 0.807153 -0.768982 19 Br -0.488774 1.807270 0.623309 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678536725 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028928 -0.003729 0.001807 0.002874 0.003303 0.004225 0.005281 0.007371 0.009053 0.012059 0.013660 0.018507 0.022165 0.023281 0.030577 0.035933 0.039908 0.045879 0.051474 0.055329 0.066528 0.068966 0.070358 0.076948 0.089142 0.103695 0.103955 0.104827 0.109912 0.115147 0.133565 0.145914 0.160901 0.183893 0.206709 0.248562 0.316884 0.393110 0.475776 0.495495 0.528948 0.553200 0.616928 0.673665 0.736431 0.786270 0.795603 0.835868 0.851180 1.000770 1.458988 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00351782 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00398624 Calculated Step too Large. Step scaled by 0.087219 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.015185 0.000300 NO Displacement 0.117781 0.001200 NO Energy change 0.000214 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.754905 -3.624838 -0.194393 2 C -1.080215 -2.271423 -0.468848 3 O -1.857932 -1.208509 -0.005984 4 H -0.908121 -2.182956 -1.539297 5 H -2.735940 -3.641203 -0.656185 6 H -1.880437 -3.770833 0.876711 7 H -1.165849 -4.443921 -0.598409 8 H 0.627143 -3.201684 0.619337 9 C 0.324464 -2.239236 0.222606 10 Mg 1.181943 0.067558 0.392914 11 H 1.123374 -1.965029 -0.468752 12 H 0.204433 -1.625724 1.112699 13 Br 3.507423 -0.035644 0.295688 14 H -5.264078 0.986950 0.977923 15 C -4.665540 1.224169 0.090981 16 Mg -2.718743 0.355788 0.187670 17 H -4.673215 2.311643 -0.023962 18 H -5.200729 0.802352 -0.764256 19 Br -0.479543 1.796984 0.622575 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1127.0414074876 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:16:38 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005133 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:16:38 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1162 shell pairs There are 9575 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:16:38 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6783682132 4.06E-03 2 -5748.6783955768 9.43E-05 3 -5748.6784486273 4.24E-05 4 -5748.6784557140 1.90E-05 5 -5748.6784575880 2.90E-06 6 -5748.6784577353 9.91E-07 7 -5748.6784577366 2.78E-07 8 -5748.6784577481 6.20E-08 Convergence criterion met --------------------------------------- SCF time: CPU 37.14 s wall 38.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:17:18 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592795 2 C 0.176546 3 O -0.783331 4 H 0.192806 5 H 0.227734 6 H 0.207729 7 H 0.184231 8 H 0.286057 9 C -0.779791 10 Mg 0.697453 11 H 0.260215 12 H 0.250049 13 Br -0.369409 14 H 0.176298 15 C -0.971799 16 Mg 0.828877 17 H 0.174928 18 H 0.177584 19 Br -0.343383 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.2332 Y -3.3932 Z -0.0942 Tot 3.6115 Quadrupole Moments (Debye-Ang) XX -124.3425 XY 2.7703 YY -89.6788 XZ -0.5709 YZ -1.1280 ZZ -85.7610 Octapole Moments (Debye-Ang^2) XXX 107.1682 XXY -5.0556 XYY 33.3588 YYY 29.6367 XXZ -25.4818 XYZ -0.3125 YYZ -22.5886 XZZ 18.0570 YZZ 14.6289 ZZZ -57.8381 Hexadecapole Moments (Debye-Ang^3) XXXX -4116.8077 XXXY 167.7049 XXYY -890.5122 XYYY 21.9009 YYYY -1607.5039 XXXZ -65.7674 XXYZ -27.5940 XYYZ -11.3943 YYYZ -96.6665 XXZZ -594.2239 XYZZ 8.4649 YYZZ -307.6718 XZZZ -53.0347 YZZZ -95.1069 ZZZZ -202.2357 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:17:19 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0011735 0.0001051 -0.0050270 0.0009439 -0.0011337 -0.0004140 2 0.0003189 0.0046238 -0.0070235 0.0021254 -0.0007995 -0.0015191 3 -0.0000434 -0.0005790 0.0003875 0.0000277 -0.0007263 0.0027623 7 8 9 10 11 12 1 0.0008024 -0.0003428 0.0030594 0.0021071 0.0000115 -0.0005279 2 -0.0013098 0.0002339 0.0128477 -0.0077053 -0.0033717 -0.0032897 3 -0.0008917 0.0024978 0.0017590 0.0014990 -0.0015175 -0.0040910 13 14 15 16 17 18 1 0.0045423 -0.0029330 -0.0011500 0.0000091 -0.0009783 -0.0011654 2 -0.0000973 -0.0006381 -0.0004011 0.0022914 0.0028202 -0.0006202 3 -0.0006030 0.0019284 -0.0020022 0.0002342 -0.0003108 -0.0003295 19 1 0.0009179 2 0.0015139 3 -0.0000015 Max gradient component = 1.285E-02 RMS gradient = 2.869E-03 Gradient time: CPU 23.78 s wall 25.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:17:44 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.942943 Powell 0.057057 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 35 Coordinates (Angstroms) ATOM X Y Z 1 C -1.754905 -3.624838 -0.194393 2 C -1.080215 -2.271423 -0.468848 3 O -1.857932 -1.208509 -0.005984 4 H -0.908121 -2.182956 -1.539297 5 H -2.735940 -3.641203 -0.656185 6 H -1.880437 -3.770833 0.876711 7 H -1.165849 -4.443921 -0.598409 8 H 0.627143 -3.201684 0.619337 9 C 0.324464 -2.239236 0.222606 10 Mg 1.181943 0.067558 0.392914 11 H 1.123374 -1.965029 -0.468752 12 H 0.204433 -1.625724 1.112699 13 Br 3.507423 -0.035644 0.295688 14 H -5.264078 0.986950 0.977923 15 C -4.665540 1.224169 0.090981 16 Mg -2.718743 0.355788 0.187670 17 H -4.673215 2.311643 -0.023962 18 H -5.200729 0.802352 -0.764256 19 Br -0.479543 1.796984 0.622575 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678457748 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028844 -0.003675 0.002040 0.003029 0.003306 0.004229 0.005340 0.008512 0.009352 0.012051 0.013701 0.018569 0.022190 0.025171 0.030601 0.035943 0.040155 0.046027 0.051451 0.055343 0.067429 0.069028 0.070476 0.076957 0.089162 0.103704 0.104663 0.104825 0.110311 0.115201 0.133715 0.145964 0.161061 0.184718 0.207133 0.248535 0.317020 0.393093 0.475820 0.495889 0.529021 0.553205 0.619865 0.673863 0.736594 0.786271 0.796222 0.835874 0.851321 1.000649 1.459303 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00316266 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00380204 Calculated Step too Large. Step scaled by 0.059925 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.012848 0.000300 NO Displacement 0.115138 0.001200 NO Energy change 0.000079 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.756980 -3.634547 -0.178646 2 C -1.096866 -2.279364 -0.471249 3 O -1.878010 -1.219943 -0.008866 4 H -0.936708 -2.205192 -1.546700 5 H -2.740361 -3.659025 -0.632563 6 H -1.872483 -3.772669 0.893157 7 H -1.165399 -4.452397 -0.579507 8 H 0.660429 -3.196477 0.567425 9 C 0.317201 -2.229257 0.198889 10 Mg 1.212292 0.084097 0.414563 11 H 1.105010 -1.910708 -0.501013 12 H 0.191032 -1.628398 1.095836 13 Br 3.536221 -0.045305 0.356616 14 H -5.254831 0.989431 0.973240 15 C -4.662768 1.231199 0.087995 16 Mg -2.721946 0.348022 0.184024 17 H -4.675426 2.316562 -0.023981 18 H -5.197209 0.811021 -0.768406 19 Br -0.479667 1.787395 0.618206 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1124.5876041307 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:17:44 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005148 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:17:44 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1163 shell pairs There are 9579 function pairs Smallest overlap matrix eigenvalue = 2.38E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:17:44 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6749615785 4.20E-03 2 -5748.6782982394 9.36E-05 3 -5748.6783617144 3.10E-05 4 -5748.6783701899 1.00E-05 5 -5748.6783708381 2.14E-06 6 -5748.6783709329 6.53E-07 7 -5748.6783708885 2.68E-07 8 -5748.6783708998 6.24E-08 Convergence criterion met --------------------------------------- SCF time: CPU 36.89 s wall 38.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:18:22 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592537 2 C 0.176666 3 O -0.783932 4 H 0.191946 5 H 0.227828 6 H 0.207676 7 H 0.183824 8 H 0.282282 9 C -0.763468 10 Mg 0.697381 11 H 0.250372 12 H 0.246479 13 Br -0.367327 14 H 0.177141 15 C -0.972838 16 Mg 0.828301 17 H 0.175371 18 H 0.177290 19 Br -0.342455 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.3456 Y -3.2511 Z -0.1288 Tot 3.5210 Quadrupole Moments (Debye-Ang) XX -124.3907 XY 2.9380 YY -89.9241 XZ -0.8753 YZ -1.0188 ZZ -85.8256 Octapole Moments (Debye-Ang^2) XXX 104.6797 XXY -4.5483 XYY 33.1918 YYY 31.4464 XXZ -27.3756 XYZ -0.2930 YYZ -23.9245 XZZ 17.3561 YZZ 15.2329 ZZZ -61.0987 Hexadecapole Moments (Debye-Ang^3) XXXX -4148.9069 XXXY 166.8199 XXYY -896.2536 XYYY 20.3734 YYYY -1610.3350 XXXZ -83.4155 XXYZ -27.3007 XYYZ -15.8987 YYYZ -95.0119 XXZZ -600.2123 XYZZ 8.2342 YYZZ -309.0787 XZZZ -67.0160 YZZZ -94.1696 ZZZZ -206.1526 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:18:22 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0007584 -0.0014197 -0.0054578 0.0014990 -0.0004112 -0.0001597 2 0.0002002 0.0049666 -0.0054095 0.0013410 -0.0003881 -0.0013873 3 -0.0003626 0.0020533 0.0009052 -0.0012624 -0.0005438 0.0017328 7 8 9 10 11 12 1 0.0006768 0.0015759 -0.0028597 0.0022224 0.0047509 -0.0008227 2 -0.0010045 -0.0041054 0.0129053 -0.0068749 -0.0013867 -0.0026855 3 -0.0004837 0.0035316 0.0034781 0.0010476 -0.0040548 -0.0049212 13 14 15 16 17 18 1 0.0045372 -0.0011358 -0.0026024 0.0008691 -0.0014744 -0.0009333 2 -0.0000927 -0.0000380 0.0004950 0.0008091 0.0013466 -0.0003447 3 -0.0005678 0.0000390 -0.0002004 0.0003002 -0.0002683 -0.0004379 19 1 0.0003870 2 0.0016536 3 0.0000152 Max gradient component = 1.291E-02 RMS gradient = 2.927E-03 Gradient time: CPU 23.55 s wall 24.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:18:47 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.968957 Powell 0.031043 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 36 Coordinates (Angstroms) ATOM X Y Z 1 C -1.756980 -3.634547 -0.178646 2 C -1.096866 -2.279364 -0.471249 3 O -1.878010 -1.219943 -0.008866 4 H -0.936708 -2.205192 -1.546700 5 H -2.740361 -3.659025 -0.632563 6 H -1.872483 -3.772669 0.893157 7 H -1.165399 -4.452397 -0.579507 8 H 0.660429 -3.196477 0.567425 9 C 0.317201 -2.229257 0.198889 10 Mg 1.212292 0.084097 0.414563 11 H 1.105010 -1.910708 -0.501013 12 H 0.191032 -1.628398 1.095836 13 Br 3.536221 -0.045305 0.356616 14 H -5.254831 0.989431 0.973240 15 C -4.662768 1.231199 0.087995 16 Mg -2.721946 0.348022 0.184024 17 H -4.675426 2.316562 -0.023981 18 H -5.197209 0.811021 -0.768406 19 Br -0.479667 1.787395 0.618206 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678370900 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029248 -0.003690 0.002053 0.003038 0.003309 0.004265 0.005348 0.008728 0.010091 0.012236 0.013951 0.018613 0.022387 0.026296 0.030602 0.036296 0.040218 0.046555 0.051468 0.055544 0.067479 0.069236 0.070476 0.076988 0.089197 0.103720 0.104792 0.104853 0.110905 0.115200 0.133966 0.146060 0.161058 0.185709 0.207182 0.249184 0.317038 0.393505 0.475869 0.496416 0.529041 0.553251 0.624411 0.675256 0.736641 0.786274 0.796695 0.835899 0.851339 1.000498 1.459389 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00250915 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00430729 Calculated Step too Large. Step scaled by 0.118222 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.012905 0.000300 NO Displacement 0.139851 0.001200 NO Energy change 0.000087 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.756237 -3.644109 -0.163438 2 C -1.109475 -2.287632 -0.485295 3 O -1.892821 -1.230799 -0.023017 4 H -0.969666 -2.222888 -1.563451 5 H -2.749913 -3.684000 -0.600239 6 H -1.852915 -3.769574 0.914265 7 H -1.165817 -4.461178 -0.565891 8 H 0.666530 -3.176562 0.524538 9 C 0.314618 -2.216999 0.168517 10 Mg 1.233196 0.102448 0.443375 11 H 1.078464 -1.882065 -0.535232 12 H 0.190238 -1.623647 1.073381 13 Br 3.556757 -0.048497 0.430622 14 H -5.249575 0.992879 0.973821 15 C -4.654763 1.231481 0.087326 16 Mg -2.721794 0.340500 0.180236 17 H -4.659942 2.318007 -0.024997 18 H -5.195430 0.814577 -0.767560 19 Br -0.477922 1.782502 0.612057 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1122.8321404830 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:18:50 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005147 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:18:50 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1161 shell pairs There are 9515 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:18:51 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6811864324 4.18E-03 2 -5748.6783645831 8.68E-05 3 -5748.6784118530 3.08E-05 4 -5748.6784168340 1.61E-05 5 -5748.6784178882 2.42E-06 6 -5748.6784179585 6.66E-07 7 -5748.6784179461 2.04E-07 8 -5748.6784178597 5.68E-08 Convergence criterion met --------------------------------------- SCF time: CPU 35.94 s wall 36.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:19:28 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592154 2 C 0.177291 3 O -0.784210 4 H 0.192197 5 H 0.227082 6 H 0.206323 7 H 0.183437 8 H 0.282427 9 C -0.757142 10 Mg 0.698154 11 H 0.247447 12 H 0.241700 13 Br -0.365810 14 H 0.176518 15 C -0.973738 16 Mg 0.828812 17 H 0.174779 18 H 0.177533 19 Br -0.340644 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.4434 Y -3.0975 Z -0.1595 Tot 3.4211 Quadrupole Moments (Debye-Ang) XX -124.4929 XY 3.0281 YY -90.1123 XZ -1.2348 YZ -0.9186 ZZ -85.8238 Octapole Moments (Debye-Ang^2) XXX 102.9293 XXY -4.1464 XYY 32.7924 YYY 32.8292 XXZ -29.8161 XYZ -0.1673 YYZ -25.4800 XZZ 16.7324 YZZ 15.4212 ZZZ -64.7844 Hexadecapole Moments (Debye-Ang^3) XXXX -4167.6757 XXXY 163.4698 XXYY -899.9892 XYYY 17.8720 YYYY -1614.8878 XXXZ -103.9597 XXYZ -27.5600 XYYZ -21.4460 YYYZ -94.1441 XXZZ -605.4737 XYZZ 7.3603 YYZZ -310.5668 XZZZ -84.0673 YZZZ -94.3548 ZZZZ -212.5810 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:19:28 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0019003 -0.0009043 -0.0047209 0.0005409 -0.0022841 -0.0004448 2 0.0000664 0.0039894 -0.0056277 0.0017391 -0.0009467 -0.0015146 3 -0.0007623 -0.0001088 0.0007121 -0.0011183 -0.0012300 0.0034690 7 8 9 10 11 12 1 0.0004750 -0.0011004 0.0041911 0.0013367 0.0002574 -0.0003457 2 -0.0003901 0.0007832 0.0100765 -0.0054969 -0.0034201 -0.0023213 3 -0.0006872 0.0018837 0.0013084 0.0010684 -0.0003491 -0.0031846 13 14 15 16 17 18 1 0.0049949 -0.0019101 -0.0010586 0.0008866 -0.0011793 -0.0013771 2 0.0000327 -0.0005049 -0.0000950 0.0009155 0.0020583 -0.0005481 3 -0.0004567 0.0007970 -0.0007953 0.0004936 -0.0003981 -0.0005370 19 1 0.0007424 2 0.0012042 3 -0.0001050 Max gradient component = 1.008E-02 RMS gradient = 2.419E-03 Gradient time: CPU 22.70 s wall 22.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:19:51 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.961976 Powell 0.038024 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 37 Coordinates (Angstroms) ATOM X Y Z 1 C -1.756237 -3.644109 -0.163438 2 C -1.109475 -2.287632 -0.485295 3 O -1.892821 -1.230799 -0.023017 4 H -0.969666 -2.222888 -1.563451 5 H -2.749913 -3.684000 -0.600239 6 H -1.852915 -3.769574 0.914265 7 H -1.165817 -4.461178 -0.565891 8 H 0.666530 -3.176562 0.524538 9 C 0.314618 -2.216999 0.168517 10 Mg 1.233196 0.102448 0.443375 11 H 1.078464 -1.882065 -0.535232 12 H 0.190238 -1.623647 1.073381 13 Br 3.556757 -0.048497 0.430622 14 H -5.249575 0.992879 0.973821 15 C -4.654763 1.231481 0.087326 16 Mg -2.721794 0.340500 0.180236 17 H -4.659942 2.318007 -0.024997 18 H -5.195430 0.814577 -0.767560 19 Br -0.477922 1.782502 0.612057 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678417860 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028783 -0.004479 0.002113 0.003050 0.003320 0.004273 0.005407 0.008779 0.010465 0.012396 0.014260 0.018658 0.022647 0.026573 0.030694 0.037568 0.040287 0.046986 0.051432 0.056372 0.067510 0.069520 0.070851 0.077007 0.089276 0.103739 0.104792 0.104877 0.111412 0.115181 0.134579 0.146205 0.161173 0.186742 0.207176 0.249392 0.317127 0.393554 0.476199 0.496645 0.529042 0.553417 0.629640 0.677360 0.736646 0.786277 0.796763 0.835928 0.851528 1.000381 1.459416 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00265951 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00456020 Calculated Step too Large. Step scaled by 0.040888 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.010077 0.000300 NO Displacement 0.116321 0.001200 NO Energy change -0.000047 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.756486 -3.654097 -0.147556 2 C -1.124856 -2.295305 -0.489596 3 O -1.914955 -1.240168 -0.039040 4 H -0.990884 -2.245441 -1.568554 5 H -2.747832 -3.701050 -0.580314 6 H -1.848279 -3.769590 0.928956 7 H -1.162695 -4.473694 -0.542178 8 H 0.695939 -3.168077 0.478154 9 C 0.303356 -2.205300 0.146356 10 Mg 1.264417 0.118007 0.470531 11 H 1.051045 -1.830168 -0.573221 12 H 0.176683 -1.625166 1.057582 13 Br 3.583728 -0.058483 0.492176 14 H -5.244267 0.997143 0.975591 15 C -4.652705 1.235830 0.087925 16 Mg -2.726552 0.335731 0.168072 17 H -4.653346 2.321958 -0.022875 18 H -5.192727 0.819785 -0.766954 19 Br -0.476052 1.772529 0.603964 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1120.3164241043 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:19:51 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005154 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:19:51 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1161 shell pairs There are 9515 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:19:52 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6735153447 4.28E-03 2 -5748.6782382967 9.60E-05 3 -5748.6783028550 3.26E-05 4 -5748.6783111573 1.21E-05 5 -5748.6783121407 2.34E-06 6 -5748.6783122512 7.62E-07 7 -5748.6783122255 3.12E-07 8 -5748.6783122327 7.17E-08 Convergence criterion met --------------------------------------- SCF time: CPU 35.88 s wall 36.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:20:29 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.593033 2 C 0.177731 3 O -0.784760 4 H 0.192488 5 H 0.227775 6 H 0.206502 7 H 0.182733 8 H 0.277863 9 C -0.741684 10 Mg 0.698384 11 H 0.237541 12 H 0.238319 13 Br -0.363291 14 H 0.176806 15 C -0.975094 16 Mg 0.829378 17 H 0.174861 18 H 0.177931 19 Br -0.340449 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.5713 Y -2.9424 Z -0.1781 Tot 3.3404 Quadrupole Moments (Debye-Ang) XX -124.5693 XY 3.1420 YY -90.3282 XZ -1.4092 YZ -0.8825 ZZ -85.8751 Octapole Moments (Debye-Ang^2) XXX 101.2092 XXY -3.4432 XYY 32.5973 YYY 34.6030 XXZ -31.9731 XYZ 0.0460 YYZ -26.6093 XZZ 16.0649 YZZ 15.9553 ZZZ -67.7143 Hexadecapole Moments (Debye-Ang^3) XXXX -4201.2558 XXXY 162.6940 XXYY -905.8578 XYYY 16.4490 YYYY -1617.1742 XXXZ -121.9901 XXYZ -27.5596 XYYZ -26.4901 YYYZ -92.6553 XXZZ -612.0443 XYZZ 7.1263 YYZZ -312.0794 XZZZ -99.1433 YZZZ -93.3425 ZZZZ -218.4439 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:20:29 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000373 -0.0017297 -0.0048576 0.0010214 0.0001149 -0.0002246 2 -0.0001160 0.0052703 -0.0045072 0.0016955 -0.0001471 -0.0015799 3 0.0000585 0.0010462 0.0004079 -0.0005371 -0.0005038 0.0015630 7 8 9 10 11 12 1 0.0006752 0.0017544 -0.0042864 0.0018937 0.0052334 -0.0006467 2 -0.0012305 -0.0049914 0.0113539 -0.0047082 -0.0010629 -0.0025778 3 -0.0005002 0.0037965 0.0040776 0.0010600 -0.0051918 -0.0040891 13 14 15 16 17 18 1 0.0048294 -0.0015310 -0.0016963 0.0008663 -0.0009350 -0.0007670 2 0.0001069 -0.0003834 -0.0001921 0.0005215 0.0017878 -0.0006300 3 -0.0004575 0.0006163 -0.0007103 0.0001184 -0.0002613 -0.0003595 19 1 0.0002482 2 0.0013905 3 -0.0001338 Max gradient component = 1.135E-02 RMS gradient = 2.773E-03 Gradient time: CPU 22.71 s wall 23.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:20:52 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.965527 Powell 0.034473 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 38 Coordinates (Angstroms) ATOM X Y Z 1 C -1.756486 -3.654097 -0.147556 2 C -1.124856 -2.295305 -0.489596 3 O -1.914955 -1.240168 -0.039040 4 H -0.990884 -2.245441 -1.568554 5 H -2.747832 -3.701050 -0.580314 6 H -1.848279 -3.769590 0.928956 7 H -1.162695 -4.473694 -0.542178 8 H 0.695939 -3.168077 0.478154 9 C 0.303356 -2.205300 0.146356 10 Mg 1.264417 0.118007 0.470531 11 H 1.051045 -1.830168 -0.573221 12 H 0.176683 -1.625166 1.057582 13 Br 3.583728 -0.058483 0.492176 14 H -5.244267 0.997143 0.975591 15 C -4.652705 1.235830 0.087925 16 Mg -2.726552 0.335731 0.168072 17 H -4.653346 2.321958 -0.022875 18 H -5.192727 0.819785 -0.766954 19 Br -0.476052 1.772529 0.603964 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678312233 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.029088 -0.004330 0.002183 0.003047 0.003378 0.004284 0.005411 0.008885 0.010470 0.012422 0.014581 0.018658 0.022835 0.026565 0.030792 0.038861 0.040340 0.047247 0.051421 0.057360 0.067747 0.069625 0.072042 0.077102 0.089277 0.103756 0.104791 0.104878 0.112162 0.115169 0.135075 0.146308 0.161212 0.187854 0.207164 0.249997 0.317133 0.394105 0.476482 0.496657 0.529117 0.553834 0.636196 0.679888 0.736672 0.786278 0.796764 0.835947 0.851911 1.000191 1.459461 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00215259 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00481344 Calculated Step too Large. Step scaled by 0.096746 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.011354 0.000300 NO Displacement 0.136297 0.001200 NO Energy change 0.000106 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.753296 -3.664525 -0.133041 2 C -1.135976 -2.305021 -0.503411 3 O -1.929480 -1.251218 -0.055400 4 H -1.016934 -2.269721 -1.585851 5 H -2.755550 -3.729285 -0.548781 6 H -1.827466 -3.765810 0.949524 7 H -1.159083 -4.482343 -0.527538 8 H 0.704073 -3.147165 0.430091 9 C 0.299605 -2.190943 0.117862 10 Mg 1.287599 0.133861 0.492662 11 H 1.028936 -1.792723 -0.592176 12 H 0.164902 -1.620405 1.036846 13 Br 3.605365 -0.071682 0.564302 14 H -5.238049 0.998939 0.976103 15 C -4.648179 1.241196 0.089247 16 Mg -2.728111 0.328953 0.159633 17 H -4.650428 2.326548 -0.015892 18 H -5.192506 0.831351 -0.766270 19 Br -0.471891 1.764437 0.591109 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1118.2855624023 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:20:52 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005150 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:20:52 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1160 shell pairs There are 9509 function pairs Smallest overlap matrix eigenvalue = 2.37E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:20:52 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6800160654 4.62E-03 2 -5748.6783276943 8.95E-05 3 -5748.6783795183 2.95E-05 4 -5748.6783850010 1.54E-05 5 -5748.6783859200 2.61E-06 6 -5748.6783859994 6.23E-07 7 -5748.6783860236 1.87E-07 8 -5748.6783859180 5.10E-08 Convergence criterion met --------------------------------------- SCF time: CPU 35.43 s wall 36.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:21:28 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592240 2 C 0.178013 3 O -0.784422 4 H 0.192028 5 H 0.226755 6 H 0.205019 7 H 0.182845 8 H 0.277553 9 C -0.736498 10 Mg 0.699372 11 H 0.234654 12 H 0.234607 13 Br -0.361915 14 H 0.176780 15 C -0.975696 16 Mg 0.829203 17 H 0.175070 18 H 0.177833 19 Br -0.338961 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.6516 Y -2.7896 Z -0.2239 Tot 3.2496 Quadrupole Moments (Debye-Ang) XX -124.5298 XY 3.3304 YY -90.5068 XZ -1.7524 YZ -0.7662 ZZ -85.9506 Octapole Moments (Debye-Ang^2) XXX 98.7609 XXY -2.7278 XYY 32.1188 YYY 36.4480 XXZ -34.2209 XYZ 0.2601 YYZ -27.9469 XZZ 15.2536 YZZ 16.4932 ZZZ -70.7680 Hexadecapole Moments (Debye-Ang^3) XXXX -4221.4021 XXXY 162.0911 XXYY -909.5082 XYYY 16.8483 YYYY -1620.7145 XXXZ -142.5041 XXYZ -27.5517 XYYZ -32.1502 YYYZ -90.3172 XXZZ -618.1857 XYZZ 7.1469 YYZZ -313.8848 XZZZ -116.5956 YZZZ -92.3889 ZZZZ -226.2316 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:21:28 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0020495 -0.0015971 -0.0041645 0.0007651 -0.0028119 -0.0004927 2 -0.0005031 0.0038368 -0.0044691 0.0015749 -0.0010129 -0.0015733 3 -0.0011985 0.0011018 0.0008383 -0.0014339 -0.0013923 0.0038055 7 8 9 10 11 12 1 0.0003255 -0.0006815 0.0027022 0.0010200 0.0015872 -0.0008235 2 -0.0003528 -0.0010213 0.0095563 -0.0036123 -0.0032866 -0.0014401 3 -0.0006069 0.0017839 -0.0000472 0.0007397 0.0000087 -0.0027556 13 14 15 16 17 18 1 0.0056344 -0.0012424 -0.0013643 0.0009111 -0.0013178 -0.0009114 2 0.0001071 -0.0001462 0.0003662 0.0005815 0.0008758 -0.0004666 3 -0.0002236 0.0000932 -0.0002083 0.0003122 -0.0002163 -0.0004244 19 1 0.0004121 2 0.0009857 3 -0.0001762 Max gradient component = 9.556E-03 RMS gradient = 2.214E-03 Gradient time: CPU 21.60 s wall 22.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:21:50 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.956550 Powell 0.043450 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 39 Coordinates (Angstroms) ATOM X Y Z 1 C -1.753296 -3.664525 -0.133041 2 C -1.135976 -2.305021 -0.503411 3 O -1.929480 -1.251218 -0.055400 4 H -1.016934 -2.269721 -1.585851 5 H -2.755550 -3.729285 -0.548781 6 H -1.827466 -3.765810 0.949524 7 H -1.159083 -4.482343 -0.527538 8 H 0.704073 -3.147165 0.430091 9 C 0.299605 -2.190943 0.117862 10 Mg 1.287599 0.133861 0.492662 11 H 1.028936 -1.792723 -0.592176 12 H 0.164902 -1.620405 1.036846 13 Br 3.605365 -0.071682 0.564302 14 H -5.238049 0.998939 0.976103 15 C -4.648179 1.241196 0.089247 16 Mg -2.728111 0.328953 0.159633 17 H -4.650428 2.326548 -0.015892 18 H -5.192506 0.831351 -0.766270 19 Br -0.471891 1.764437 0.591109 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678385918 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028823 -0.003811 0.002199 0.003071 0.003437 0.004330 0.005445 0.009110 0.010488 0.012415 0.014597 0.018667 0.022906 0.026720 0.031102 0.039486 0.040808 0.047317 0.051477 0.058481 0.067789 0.069640 0.073920 0.077155 0.089337 0.103758 0.104792 0.104900 0.112576 0.115164 0.135437 0.146353 0.161240 0.189089 0.207192 0.250115 0.317325 0.394049 0.476706 0.496730 0.529121 0.554126 0.642141 0.681289 0.736812 0.786298 0.796814 0.835948 0.853092 1.000056 1.459481 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00218111 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00391108 Calculated Step too Large. Step scaled by 0.049242 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.009556 0.000300 NO Displacement 0.124738 0.001200 NO Energy change -0.000074 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.750331 -3.673028 -0.117079 2 C -1.151529 -2.311989 -0.508556 3 O -1.954635 -1.263155 -0.071249 4 H -1.042581 -2.290127 -1.591768 5 H -2.750138 -3.747553 -0.528124 6 H -1.818616 -3.764599 0.963848 7 H -1.151224 -4.491641 -0.504179 8 H 0.724408 -3.132786 0.387763 9 C 0.289239 -2.179643 0.095404 10 Mg 1.311020 0.147099 0.522965 11 H 0.994525 -1.747534 -0.637623 12 H 0.162684 -1.621620 1.020769 13 Br 3.622721 -0.082235 0.630310 14 H -5.229613 1.001086 0.977744 15 C -4.643435 1.243935 0.088417 16 Mg -2.729926 0.322980 0.149207 17 H -4.636550 2.330602 -0.013572 18 H -5.194535 0.838813 -0.765575 19 Br -0.467952 1.755840 0.580318 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1116.4892778374 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:21:50 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005139 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:21:50 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1156 shell pairs There are 9497 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:21:50 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6754021706 4.15E-03 2 -5748.6782333117 8.99E-05 3 -5748.6782897677 2.94E-05 4 -5748.6782969462 1.00E-05 5 -5748.6782976335 2.36E-06 6 -5748.6782977187 8.53E-07 7 -5748.6782977233 3.19E-07 8 -5748.6782976806 7.09E-08 Convergence criterion met --------------------------------------- SCF time: CPU 34.92 s wall 35.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:22:25 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592941 2 C 0.178852 3 O -0.785166 4 H 0.192599 5 H 0.227479 6 H 0.205168 7 H 0.182082 8 H 0.274812 9 C -0.725083 10 Mg 0.699036 11 H 0.226333 12 H 0.231252 13 Br -0.359497 14 H 0.176624 15 C -0.976210 16 Mg 0.830152 17 H 0.174451 18 H 0.178103 19 Br -0.338046 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.7842 Y -2.6406 Z -0.2138 Tot 3.1940 Quadrupole Moments (Debye-Ang) XX -124.6815 XY 3.4131 YY -90.6938 XZ -1.9829 YZ -0.7190 ZZ -85.9743 Octapole Moments (Debye-Ang^2) XXX 98.2757 XXY -1.8805 XYY 32.1164 YYY 38.3055 XXZ -36.3465 XYZ 0.4408 YYZ -29.0385 XZZ 14.6613 YZZ 16.9523 ZZZ -73.8298 Hexadecapole Moments (Debye-Ang^3) XXXX -4243.1573 XXXY 161.0106 XXYY -913.9561 XYYY 15.5249 YYYY -1623.0066 XXXZ -162.2529 XXYZ -27.3862 XYYZ -37.5647 YYYZ -88.6629 XXZZ -623.9630 XYZZ 6.8985 YYZZ -315.5696 XZZZ -133.1168 YZZZ -90.9857 ZZZZ -234.8086 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:22:25 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005004 -0.0021401 -0.0048922 0.0004646 -0.0004210 -0.0002866 2 -0.0001698 0.0052788 -0.0037094 0.0016897 -0.0002064 -0.0017644 3 0.0000437 0.0009669 0.0001783 -0.0010907 -0.0007896 0.0018097 7 8 9 10 11 12 1 0.0004654 0.0005837 -0.0034610 0.0011933 0.0054373 -0.0003595 2 -0.0009338 -0.0033150 0.0076933 -0.0026803 -0.0004696 -0.0024733 3 -0.0003836 0.0032199 0.0055959 0.0010442 -0.0059830 -0.0035428 13 14 15 16 17 18 1 0.0053996 -0.0012465 -0.0012087 0.0014997 -0.0008063 -0.0011513 2 0.0001884 -0.0004805 -0.0002359 -0.0002242 0.0016238 -0.0007778 3 -0.0002068 0.0001852 -0.0000490 0.0001726 -0.0003095 -0.0006111 19 1 0.0004291 2 0.0009664 3 -0.0002503 Max gradient component = 7.693E-03 RMS gradient = 2.457E-03 Gradient time: CPU 21.77 s wall 22.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:22:47 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.965699 Powell 0.034301 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 40 Coordinates (Angstroms) ATOM X Y Z 1 C -1.750331 -3.673028 -0.117079 2 C -1.151529 -2.311989 -0.508556 3 O -1.954635 -1.263155 -0.071249 4 H -1.042581 -2.290127 -1.591768 5 H -2.750138 -3.747553 -0.528124 6 H -1.818616 -3.764599 0.963848 7 H -1.151224 -4.491641 -0.504179 8 H 0.724408 -3.132786 0.387763 9 C 0.289239 -2.179643 0.095404 10 Mg 1.311020 0.147099 0.522965 11 H 0.994525 -1.747534 -0.637623 12 H 0.162684 -1.621620 1.020769 13 Br 3.622721 -0.082235 0.630310 14 H -5.229613 1.001086 0.977744 15 C -4.643435 1.243935 0.088417 16 Mg -2.729926 0.322980 0.149207 17 H -4.636550 2.330602 -0.013572 18 H -5.194535 0.838813 -0.765575 19 Br -0.467952 1.755840 0.580318 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678297681 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028791 -0.003519 0.002236 0.003114 0.003470 0.004345 0.005563 0.009379 0.010720 0.012526 0.014600 0.018697 0.022930 0.026878 0.031323 0.039569 0.041307 0.047312 0.051532 0.059303 0.067792 0.069612 0.075528 0.077185 0.089815 0.103757 0.104792 0.104993 0.112807 0.115255 0.135602 0.146416 0.161281 0.190606 0.207249 0.250608 0.317473 0.394119 0.476639 0.496813 0.529130 0.554218 0.648592 0.682061 0.736964 0.786330 0.796813 0.835944 0.853823 1.000156 1.459532 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00202227 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00369875 Calculated Step too Large. Step scaled by 0.069587 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.007693 0.000300 NO Displacement 0.130840 0.001200 NO Energy change 0.000088 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.745719 -3.685252 -0.104210 2 C -1.162903 -2.321726 -0.521362 3 O -1.972645 -1.275733 -0.089308 4 H -1.062301 -2.314023 -1.604889 5 H -2.751535 -3.776516 -0.503267 6 H -1.801685 -3.761271 0.981337 7 H -1.142561 -4.502122 -0.487035 8 H 0.738765 -3.113365 0.339573 9 C 0.280995 -2.162238 0.069226 10 Mg 1.336793 0.160460 0.542851 11 H 0.971171 -1.707282 -0.647721 12 H 0.143257 -1.616806 1.002377 13 Br 3.644204 -0.098931 0.699548 14 H -5.225414 1.005136 0.982078 15 C -4.640920 1.251790 0.092941 16 Mg -2.734983 0.316699 0.137479 17 H -4.633863 2.337972 -0.002747 18 H -5.190904 0.852227 -0.762999 19 Br -0.466220 1.745424 0.555148 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1114.1519397313 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:22:47 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005135 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:22:48 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1153 shell pairs There are 9465 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:22:48 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6776877631 5.11E-03 2 -5748.6781772384 9.07E-05 3 -5748.6782313953 2.89E-05 4 -5748.6782372479 1.37E-05 5 -5748.6782380228 2.93E-06 6 -5748.6782381308 7.54E-07 7 -5748.6782381810 2.37E-07 8 -5748.6782381094 6.18E-08 Convergence criterion met --------------------------------------- SCF time: CPU 34.93 s wall 34.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:23:23 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592290 2 C 0.179000 3 O -0.784403 4 H 0.192560 5 H 0.226768 6 H 0.203975 7 H 0.182047 8 H 0.271992 9 C -0.720430 10 Mg 0.700807 11 H 0.224076 12 H 0.228599 13 Br -0.357532 14 H 0.176567 15 C -0.976874 16 Mg 0.829571 17 H 0.174750 18 H 0.178382 19 Br -0.337565 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.8936 Y -2.4864 Z -0.2569 Tot 3.1359 Quadrupole Moments (Debye-Ang) XX -124.5678 XY 3.6232 YY -90.9324 XZ -2.2170 YZ -0.5938 ZZ -86.0691 Octapole Moments (Debye-Ang^2) XXX 96.5528 XXY -1.0557 XYY 31.9340 YYY 40.4948 XXZ -38.4808 XYZ 0.7782 YYZ -30.0540 XZZ 13.8602 YZZ 17.6748 ZZZ -76.0346 Hexadecapole Moments (Debye-Ang^3) XXXX -4267.2386 XXXY 162.3655 XXYY -918.3478 XYYY 17.0655 YYYY -1626.8564 XXXZ -181.7677 XXYZ -27.0208 XYYZ -43.1875 YYYZ -84.8504 XXZZ -630.5931 XYZZ 7.3866 YYZZ -317.5326 XZZZ -150.4491 YZZZ -88.4956 ZZZZ -243.1302 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:23:23 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0010608 -0.0022018 -0.0038592 0.0007141 -0.0020634 -0.0004168 2 -0.0013040 0.0046263 -0.0040066 0.0016638 -0.0007090 -0.0017055 3 -0.0010669 0.0006721 0.0005167 -0.0006163 -0.0012732 0.0037165 7 8 9 10 11 12 1 0.0003084 0.0013187 -0.0004290 0.0012291 0.0024800 -0.0009818 2 -0.0005394 -0.0045117 0.0118291 -0.0022423 -0.0035744 -0.0013193 3 -0.0004668 0.0023219 -0.0009606 0.0007242 -0.0000582 -0.0028334 13 14 15 16 17 18 1 0.0061974 -0.0010775 -0.0016139 0.0010158 -0.0010921 -0.0003516 2 0.0001255 -0.0002126 -0.0000210 0.0004113 0.0009837 -0.0005086 3 0.0000606 0.0002746 -0.0004531 0.0001698 -0.0001791 -0.0002325 19 1 -0.0002374 2 0.0010146 3 -0.0003163 Max gradient component = 1.183E-02 RMS gradient = 2.450E-03 Gradient time: CPU 21.55 s wall 21.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:23:45 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.962393 Powell 0.037607 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 41 Coordinates (Angstroms) ATOM X Y Z 1 C -1.745719 -3.685252 -0.104210 2 C -1.162903 -2.321726 -0.521362 3 O -1.972645 -1.275733 -0.089308 4 H -1.062301 -2.314023 -1.604889 5 H -2.751535 -3.776516 -0.503267 6 H -1.801685 -3.761271 0.981337 7 H -1.142561 -4.502122 -0.487035 8 H 0.738765 -3.113365 0.339573 9 C 0.280995 -2.162238 0.069226 10 Mg 1.336793 0.160460 0.542851 11 H 0.971171 -1.707282 -0.647721 12 H 0.143257 -1.616806 1.002377 13 Br 3.644204 -0.098931 0.699548 14 H -5.225414 1.005136 0.982078 15 C -4.640920 1.251790 0.092941 16 Mg -2.734983 0.316699 0.137479 17 H -4.633863 2.337972 -0.002747 18 H -5.190904 0.852227 -0.762999 19 Br -0.466220 1.745424 0.555148 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678238109 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028634 -0.003632 0.002237 0.003125 0.003482 0.004345 0.005614 0.009498 0.011000 0.012824 0.014742 0.018855 0.022942 0.027041 0.031447 0.039567 0.041682 0.047291 0.051575 0.060188 0.067887 0.069766 0.076545 0.077489 0.091043 0.103759 0.104793 0.105271 0.112766 0.115349 0.135635 0.146573 0.161820 0.192260 0.207317 0.250881 0.318328 0.394049 0.476868 0.496878 0.529376 0.554262 0.652429 0.682058 0.737143 0.786340 0.796830 0.835943 0.854475 1.001296 1.459567 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00208496 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00368758 Calculated Step too Large. Step scaled by 0.039564 Step Taken. Stepsize is 0.270000 Maximum Tolerance Cnvgd? Gradient 0.011829 0.000300 NO Displacement 0.126725 0.001200 NO Energy change 0.000060 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.738210 -3.694256 -0.089876 2 C -1.177260 -2.329750 -0.526607 3 O -1.998898 -1.290252 -0.104397 4 H -1.086589 -2.336806 -1.612610 5 H -2.745358 -3.801275 -0.481042 6 H -1.786714 -3.761612 0.994424 7 H -1.129056 -4.509418 -0.467359 8 H 0.744003 -3.090432 0.303914 9 C 0.272133 -2.150782 0.048460 10 Mg 1.358294 0.171135 0.569827 11 H 0.936114 -1.663452 -0.690148 12 H 0.141702 -1.613263 0.985850 13 Br 3.658588 -0.113232 0.766608 14 H -5.217097 1.004160 0.981638 15 C -4.635918 1.256947 0.092656 16 Mg -2.735574 0.309521 0.124320 17 H -4.623531 2.343814 0.007583 18 H -5.197292 0.868717 -0.763075 19 Br -0.455804 1.734682 0.538852 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1112.6034296425 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:23:45 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005114 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:23:45 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1153 shell pairs There are 9465 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:23:45 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6765827172 4.37E-03 2 -5748.6780230961 8.91E-05 3 -5748.6780776310 2.76E-05 4 -5748.6780842982 8.26E-06 5 -5748.6780848180 2.57E-06 6 -5748.6780849131 9.24E-07 7 -5748.6780849543 3.18E-07 8 -5748.6780849054 6.76E-08 Convergence criterion met --------------------------------------- SCF time: CPU 35.00 s wall 35.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:24:20 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592802 2 C 0.180149 3 O -0.784671 4 H 0.192395 5 H 0.226919 6 H 0.203978 7 H 0.181681 8 H 0.272448 9 C -0.713097 10 Mg 0.699860 11 H 0.216503 12 H 0.225588 13 Br -0.355598 14 H 0.176421 15 C -0.976512 16 Mg 0.830604 17 H 0.174373 18 H 0.178034 19 Br -0.336274 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 1.9988 Y -2.3478 Z -0.2537 Tot 3.0938 Quadrupole Moments (Debye-Ang) XX -124.6891 XY 3.7177 YY -91.0692 XZ -2.4609 YZ -0.5412 ZZ -86.1288 Octapole Moments (Debye-Ang^2) XXX 95.4733 XXY 0.1313 XYY 31.7286 YYY 42.5297 XXZ -40.5037 XYZ 0.9733 YYZ -30.9240 XZZ 13.1287 YZZ 18.2816 ZZZ -78.7827 Hexadecapole Moments (Debye-Ang^3) XXXX -4282.3957 XXXY 161.1481 XXYY -921.9345 XYYY 16.9028 YYYY -1628.1030 XXXZ -202.3445 XXYZ -26.5626 XYYZ -48.8917 YYYZ -82.3429 XXZZ -636.6131 XYZZ 7.2728 YYZZ -319.4015 XZZZ -167.9653 YZZZ -86.2278 ZZZZ -253.6867 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:24:20 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0017652 -0.0026225 -0.0050143 0.0003207 -0.0018577 -0.0003389 2 -0.0001990 0.0051638 -0.0030290 0.0014169 -0.0005585 -0.0018740 3 -0.0001441 0.0017334 0.0002166 -0.0017490 -0.0012173 0.0021336 7 8 9 10 11 12 1 0.0002605 -0.0016339 -0.0013653 0.0006800 0.0057073 -0.0003306 2 -0.0008081 -0.0004411 0.0032034 -0.0010758 0.0003880 -0.0021914 3 -0.0002437 0.0023498 0.0061165 0.0009382 -0.0061520 -0.0031620 13 14 15 16 17 18 1 0.0062048 -0.0010202 -0.0009973 0.0021069 -0.0010001 -0.0013009 2 0.0001397 -0.0003054 0.0003026 -0.0008299 0.0008884 -0.0008235 3 0.0001571 -0.0002781 0.0005286 0.0000331 -0.0001925 -0.0007476 19 1 0.0004364 2 0.0006330 3 -0.0003205 Max gradient component = 6.205E-03 RMS gradient = 2.260E-03 Gradient time: CPU 21.53 s wall 22.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:24:42 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.969698 Powell 0.030302 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 42 Coordinates (Angstroms) ATOM X Y Z 1 C -1.738210 -3.694256 -0.089876 2 C -1.177260 -2.329750 -0.526607 3 O -1.998898 -1.290252 -0.104397 4 H -1.086589 -2.336806 -1.612610 5 H -2.745358 -3.801275 -0.481042 6 H -1.786714 -3.761612 0.994424 7 H -1.129056 -4.509418 -0.467359 8 H 0.744003 -3.090432 0.303914 9 C 0.272133 -2.150782 0.048460 10 Mg 1.358294 0.171135 0.569827 11 H 0.936114 -1.663452 -0.690148 12 H 0.141702 -1.613263 0.985850 13 Br 3.658588 -0.113232 0.766608 14 H -5.217097 1.004160 0.981638 15 C -4.635918 1.256947 0.092656 16 Mg -2.735574 0.309521 0.124320 17 H -4.623531 2.343814 0.007583 18 H -5.197292 0.868717 -0.763075 19 Br -0.455804 1.734682 0.538852 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678084905 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028620 -0.004805 0.002253 0.003123 0.003481 0.004348 0.005643 0.009492 0.011147 0.013231 0.014806 0.019089 0.022957 0.027073 0.031489 0.039594 0.041747 0.047307 0.051571 0.060564 0.067937 0.070361 0.076549 0.078309 0.092823 0.103759 0.104794 0.105624 0.112768 0.115612 0.135654 0.147018 0.163411 0.194027 0.207435 0.251427 0.319193 0.394011 0.478183 0.496899 0.529681 0.554630 0.654996 0.682276 0.737219 0.786341 0.796939 0.835987 0.854550 1.004983 1.459628 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00193373 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00482765 Calculated Step too Large. Step scaled by 0.018272 Rescaling step do to small eigenvalues Calculated Step too Large. Step scaled by 0.094964 Step Taken. Stepsize is 0.022791 Maximum Tolerance Cnvgd? Gradient 0.006205 0.000300 NO Displacement 0.010800 0.001200 NO Energy change 0.000153 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.737759 -3.695272 -0.088752 2 C -1.178424 -2.330469 -0.527496 3 O -2.000829 -1.291406 -0.105731 4 H -1.088457 -2.338437 -1.613381 5 H -2.744990 -3.803579 -0.479211 6 H -1.785359 -3.761418 0.995816 7 H -1.127965 -4.510089 -0.465825 8 H 0.745937 -3.089058 0.299798 9 C 0.271049 -2.149175 0.046401 10 Mg 1.360239 0.172017 0.571706 11 H 0.933567 -1.660314 -0.691227 12 H 0.140170 -1.613007 0.984493 13 Br 3.659919 -0.114486 0.772323 14 H -5.216547 1.004244 0.981948 15 C -4.635653 1.257491 0.092913 16 Mg -2.736036 0.309092 0.123314 17 H -4.622600 2.344451 0.008610 18 H -5.197149 0.870061 -0.762986 19 Br -0.455583 1.733798 0.536309 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1112.4346875224 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:24:42 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005113 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:24:42 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1153 shell pairs There are 9465 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:24:42 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6779379083 4.32E-04 2 -5748.6780875106 8.04E-06 3 -5748.6780879187 2.50E-06 4 -5748.6780880303 9.91E-07 5 -5748.6780881498 2.45E-07 6 -5748.6780881659 8.43E-08 Convergence criterion met --------------------------------------- SCF time: CPU 25.82 s wall 26.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:25:08 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592739 2 C 0.180144 3 O -0.784597 4 H 0.192440 5 H 0.226901 6 H 0.203897 7 H 0.181658 8 H 0.271991 9 C -0.712768 10 Mg 0.699998 11 H 0.216432 12 H 0.225440 13 Br -0.355385 14 H 0.176427 15 C -0.976598 16 Mg 0.830575 17 H 0.174358 18 H 0.178090 19 Br -0.336266 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.0105 Y -2.3346 Z -0.2553 Tot 3.0915 Quadrupole Moments (Debye-Ang) XX -124.6819 XY 3.7272 YY -91.0927 XZ -2.4783 YZ -0.5284 ZZ -86.1343 Octapole Moments (Debye-Ang^2) XXX 95.4491 XXY 0.2046 XYY 31.7438 YYY 42.7266 XXZ -40.6664 XYZ 0.9993 YYZ -31.0005 XZZ 13.0682 YZZ 18.3401 ZZZ -78.9477 Hexadecapole Moments (Debye-Ang^3) XXXX -4284.0710 XXXY 161.2246 XXYY -922.2824 XYYY 16.9447 YYYY -1628.4748 XXXZ -203.9877 XXYZ -26.4991 XYYZ -49.3664 YYYZ -81.9584 XXZZ -637.1183 XYZZ 7.3004 YYZZ -319.5716 XZZZ -169.4337 YZZZ -85.9408 ZZZZ -254.4838 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:25:08 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0016684 -0.0026199 -0.0049516 0.0003237 -0.0018249 -0.0003318 2 -0.0003396 0.0051719 -0.0030675 0.0014478 -0.0005466 -0.0018746 3 -0.0001954 0.0016115 0.0002091 -0.0016393 -0.0012245 0.0022512 7 8 9 10 11 12 1 0.0002579 -0.0012087 -0.0015749 0.0007335 0.0055065 -0.0003727 2 -0.0007766 -0.0010442 0.0041058 -0.0010554 0.0000576 -0.0021473 3 -0.0002444 0.0023939 0.0056008 0.0009379 -0.0057347 -0.0031664 13 14 15 16 17 18 1 0.0062334 -0.0010029 -0.0010431 0.0020524 -0.0009758 -0.0012475 2 0.0001390 -0.0003148 0.0002439 -0.0007520 0.0009225 -0.0008159 3 0.0001743 -0.0002575 0.0004916 0.0000397 -0.0001954 -0.0007211 19 1 0.0003779 2 0.0006461 3 -0.0003311 Max gradient component = 6.233E-03 RMS gradient = 2.230E-03 Gradient time: CPU 21.57 s wall 22.00 s ------------------------------------------------- - Entering optman on Thu Aug 30 15:25:30 2007 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using Powell/Murtagh-Sargent Update Mixing factors: 0.964998 Powell 0.035002 Murtagh-Sargent ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Transition State Optimization Cycle: 43 Coordinates (Angstroms) ATOM X Y Z 1 C -1.737759 -3.695272 -0.088752 2 C -1.178424 -2.330469 -0.527496 3 O -2.000829 -1.291406 -0.105731 4 H -1.088457 -2.338437 -1.613381 5 H -2.744990 -3.803579 -0.479211 6 H -1.785359 -3.761418 0.995816 7 H -1.127965 -4.510089 -0.465825 8 H 0.745937 -3.089058 0.299798 9 C 0.271049 -2.149175 0.046401 10 Mg 1.360239 0.172017 0.571706 11 H 0.933567 -1.660314 -0.691227 12 H 0.140170 -1.613007 0.984493 13 Br 3.659919 -0.114486 0.772323 14 H -5.216547 1.004244 0.981948 15 C -4.635653 1.257491 0.092913 16 Mg -2.736036 0.309092 0.123314 17 H -4.622600 2.344451 0.008610 18 H -5.197149 0.870061 -0.762986 19 Br -0.455583 1.733798 0.536309 Point Group: c1 Number of degrees of freedom: 51 Energy is -5748.678088166 cartesian optimization Translations and Rotations Projected Out of Hessian 51 Hessian modes will be used to form the next step Hessian Eigenvalues: -0.028702 -0.005698 0.002275 0.003128 0.003518 0.004348 0.005647 0.009542 0.011155 0.013352 0.014887 0.019242 0.022981 0.027072 0.031490 0.039643 0.041746 0.047337 0.051574 0.060694 0.067962 0.071270 0.076704 0.079519 0.094514 0.103759 0.104813 0.106066 0.113149 0.115934 0.135687 0.147595 0.166032 0.195551 0.207540 0.251763 0.321041 0.394732 0.480464 0.496907 0.530279 0.555483 0.655490 0.683857 0.737234 0.786364 0.796971 0.836018 0.854593 1.009888 1.459631 **WARNING** Hessian does not have the Desired Local Structure Transition State Search - Taking P-RFO Step Searching for Lamda that Maximizes Along the Lowest mode Value Taken Lamda = 0.00192521 Searching for Lamda that Minimizes Along All other modes Value Taken Lamda = -0.00594802 Calculated Step too Large. Step scaled by 0.053380 Rescaling step do to small eigenvalues Calculated Step too Large. Step scaled by 0.090512 Step Taken. Stepsize is 0.021723 Maximum Tolerance Cnvgd? Gradient 0.006233 0.000300 NO Displacement 0.010800 0.001200 NO Energy change -0.000003 0.000001 NO Writing REM_CC_EA 19 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -1.738505 -3.694464 -0.089802 2 C -1.177488 -2.329724 -0.526933 3 O -1.999039 -1.290091 -0.104749 4 H -1.086757 -2.336564 -1.612612 5 H -2.745475 -3.801281 -0.481018 6 H -1.786653 -3.761513 0.994742 7 H -1.129150 -4.509297 -0.467342 8 H 0.746070 -3.091119 0.302707 9 C 0.271445 -2.149987 0.048259 10 Mg 1.358775 0.171376 0.569885 11 H 0.935851 -1.663849 -0.688319 12 H 0.140584 -1.613330 0.985940 13 Br 3.658998 -0.113285 0.766608 14 H -5.216885 1.004080 0.981866 15 C -4.636050 1.256775 0.092656 16 Mg -2.735829 0.309820 0.124158 17 H -4.622972 2.343748 0.007425 18 H -5.197304 0.868452 -0.762998 19 Br -0.456084 1.734697 0.538549 ---------------------------------------------------- Molecular Point Group C1 NOp = 1 Largest Abelian Subgroup C1 NOp = 1 Nuclear Repulsion Energy = 1112.5532947725 hartrees There are 68 alpha and 68 beta electrons ------------------------------------------------- - Entering fldman on Thu Aug 30 15:25:30 2007 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = 0.0000005114 hartrees ------------------------------------------------- - Entering gesman on Thu Aug 30 15:25:30 2007 - ------------------------------------------------- Requested basis set is 3-21G(d) There are 59 shells and 161 basis functions A cutoff of 1.0D-09 yielded 1153 shell pairs There are 9465 function pairs Smallest overlap matrix eigenvalue = 2.36E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Thu Aug 30 15:25:31 2007 - ------------------------------------------------- A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS + Geometric Direct Minimization SCF converges when RMS gradient is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -5748.6780444921 3.96E-04 2 -5748.6781051543 7.14E-06 3 -5748.6781054527 2.11E-06 4 -5748.6781054499 5.61E-07 5 -5748.6781053684 1.57E-07 6 -5748.6781054031 4.42E-08 Convergence criterion met --------------------------------------- SCF time: CPU 25.72 s wall 25.00 s ------------------------------------------------- - Entering anlman on Thu Aug 30 15:25:57 2007 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.592723 2 C 0.180060 3 O -0.784629 4 H 0.192472 5 H 0.226913 6 H 0.203907 7 H 0.181697 8 H 0.271778 9 C -0.713202 10 Mg 0.700041 11 H 0.216990 12 H 0.225696 13 Br -0.355502 14 H 0.176459 15 C -0.976631 16 Mg 0.830565 17 H 0.174347 18 H 0.178109 19 Br -0.336346 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 2.0047 Y -2.3428 Z -0.2537 Tot 3.0938 Quadrupole Moments (Debye-Ang) XX -124.6833 XY 3.7132 YY -91.0809 XZ -2.4584 YZ -0.5340 ZZ -86.1277 Octapole Moments (Debye-Ang^2) XXX 95.5518 XXY 0.1184 XYY 31.7534 YYY 42.5667 XXZ -40.4930 XYZ 0.9792 YYZ -30.9401 XZZ 13.1271 YZZ 18.2839 ZZZ -78.7555 Hexadecapole Moments (Debye-Ang^3) XXXX -4283.2385 XXXY 161.2102 XXYY -922.0389 XYYY 16.8298 YYYY -1628.3324 XXXZ -202.3673 XXYZ -26.5503 XYYZ -48.9096 YYYZ -82.2480 XXZZ -636.6664 XYZZ 7.2788 YYZZ -319.4041 XZZZ -168.0086 YZZZ -86.2008 ZZZZ -253.6386 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Thu Aug 30 15:25:57 2007 - ------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of SCF Energy 1 2 3 4 5 6 1 0.0015759 -0.0025763 -0.0049086 0.0003257 -0.0017501 -0.0003204 2 -0.0004678 0.0051637 -0.0030845 0.0014796 -0.0005164 -0.0018691 3 -0.0002285 0.0014979 0.0002087 -0.0015388 -0.0012139 0.0022976 7 8 9 10 11 12 1 0.0002477 -0.0007225 -0.0018972 0.0007677 0.0053095 -0.0003808 2 -0.0007248 -0.0017151 0.0051446 -0.0011175 -0.0002667 -0.0021541 3 -0.0002368 0.0024834 0.0052180 0.0009395 -0.0053836 -0.0032352 13 14 15 16 17 18 1 0.0062102 -0.0009943 -0.0010697 0.0020060 -0.0009354 -0.0012534 2 0.0001435 -0.0003329 0.0001943 -0.0006878 0.0009781 -0.0008300 3 0.0001602 -0.0002606 0.0005009 0.0000481 -0.0002044 -0.0007251 19 1 0.0003660 2 0.0006630 3 -0.0003275 Max gradient component = 6.210E-03 RMS gradient = 2.233E-03 Fatal error occurred: Could not open GUI data file in GUIFileOpen DEBUG: can't open '/Users/alex/Documents/SpartanMac/Organometallics/grignard/1.slst/1.smol_Fld/output' for terse output DEBUG: can't open '/Users/alex/Documents/SpartanMac/Organometallics/grignard/1.slst/1.smol_Fld/output' for terse output